 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  14:52:27
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = Pt-OH small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 100
   IBRION = 2
   ISIF = 2
   POTIM = .3
   ISTART = 0
   ICHARG = 2
   LWAVE = .TRUE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 2
   MAGMOM = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0
   NBANDS = 112
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = .5 .5 .5

 POTCAR:    PAW_PBE Pt 04Feb2005                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Pt 04Feb2005                  
   SHA256 =  3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8 Pt/POTCAR             
   COPYR  = (c) Copyright 04Feb2005 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Pt: s1d9                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   729.1176 eV,   53.5886 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Pt 04Feb2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.330    partial core radius                                                         
   POMASS =  195.080; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.600    outmost cutoff radius                                                       
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)                               
   ENMAX  =  230.283; ENMIN  =  172.712 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  358.966                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.658    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.761    radius for radial grids                                                     
   RDEPT  =    2.203    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   16 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -78401.1885   2.0000                                                             
     2  0  0.50    -13770.7750   2.0000                                                             
     2  1  1.50    -11931.0468   6.0000                                                             
     3  0  0.50     -3234.7234   2.0000                                                             
     3  1  1.50     -2699.2216   6.0000                                                             
     3  2  2.50     -2119.5714  10.0000                                                             
     4  0  0.50      -695.1528   2.0000                                                             
     4  1  1.50      -519.6034   6.0000                                                             
     4  2  2.50      -306.6786  10.0000                                                             
     4  3  3.50       -70.1041  14.0000                                                             
     5  0  0.50      -101.7747   2.0000                                                             
     5  1  1.50       -55.9873   6.0000                                                             
     5  2  2.50        -6.1423   9.0000                                                             
     6  0  0.50        -5.6573   1.0000                                                             
     6  1  1.50        -6.8029   0.0000                                                             
     5  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -6.1423404     23  2.500                                                                 
     2     -7.5029230     23  2.500                                                                 
     0     -5.6573207     23  2.500                                                                 
     0      0.7416693     23  2.500                                                                 
     1     -2.7211652     23  2.600                                                                 
     1     20.4087390     23  2.600                                                                 
     3     -1.3605826     23  2.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
  PAW_PBE Pt 04Feb2005                  :
 energy of atom  1       EATOM= -729.1176
 kinetic energy error for atom=    0.0032 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: Pt O  H
  positions in cartesian coordinates
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.167  0.167  0.390-   3 2.77   3 2.77   4 2.77   4 2.77   2 2.77   2 2.77   5 2.77   8 2.77
                             6 2.77
   2  0.667  0.167  0.390-   4 2.77   3 2.77   4 2.77   3 2.77   1 2.77   1 2.77   6 2.77   7 2.77
                             5 2.77
   3  0.167  0.667  0.390-   1 2.77   1 2.77   2 2.77   2 2.77   4 2.77   4 2.77   6 2.77   7 2.77
                             8 2.77
   4  0.667  0.667  0.390-   2 2.77   1 2.77   2 2.77   1 2.77   3 2.77   3 2.77   5 2.77   8 2.77
                             7 2.77
   5  0.833  0.333  0.500-   7 2.77   7 2.77   8 2.77   8 2.77   6 2.77   6 2.77   4 2.77  11 2.77
                             1 2.77  12 2.77   9 2.77   2 2.77
   6  0.333  0.333  0.500-   8 2.77   7 2.77   8 2.77   7 2.77   5 2.77   5 2.77   3 2.77  12 2.77
                             2 2.77  11 2.77  10 2.77   1 2.77
   7  0.833  0.833  0.500-   5 2.77   5 2.77   6 2.77   6 2.77   8 2.77   8 2.77   3 2.77   9 2.77
                             2 2.77  10 2.77  11 2.77   4 2.77
   8  0.333  0.833  0.500-   6 2.77   5 2.77   6 2.77   5 2.77   7 2.77   7 2.77   4 2.77  10 2.77
                             1 2.77   9 2.77  12 2.77   3 2.77
   9  0.000  0.000  0.610-  13 1.95  11 2.77  11 2.77  12 2.77  12 2.77  10 2.77  10 2.77   7 2.77
                             8 2.77   5 2.77
  10  0.500  0.000  0.610-  12 2.77  11 2.77  12 2.77  11 2.77   9 2.77   9 2.77   8 2.77   7 2.77
                             6 2.77
  11  0.000  0.500  0.610-   9 2.77   9 2.77  10 2.77  10 2.77  12 2.77  12 2.77   5 2.77   6 2.77
                             7 2.77
  12  0.500  0.500  0.610-  10 2.77   9 2.77  10 2.77   9 2.77  11 2.77  11 2.77   6 2.77   5 2.77
                             8 2.77
  13  0.000  0.000  0.705-  14 0.99   9 1.95
  14  0.117  0.000  0.742-  13 0.99
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :     546.3187

  direct lattice vectors                    reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687

  position of ions in fractional coordinates (direct lattice)
     0.166666667  0.166666667  0.389741495
     0.666666667  0.166666667  0.389741495
     0.166666667  0.666666667  0.389741495
     0.666666667  0.666666667  0.389741495
     0.833333333  0.333333333  0.500000000
     0.333333333  0.333333333  0.500000000
     0.833333333  0.833333333  0.500000000
     0.333333333  0.833333333  0.500000000
     0.000000000  0.000000000  0.610258505
     0.500000000  0.000000000  0.610258505
     1.000000000  0.500000000  0.610258505
     0.500000000  0.500000000  0.610258505
     0.000000000  0.000000000  0.705257994
     0.117249849  0.000000000  0.741796260

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14

----------------------------------------------------------------------------------------

 
 
 KPOINTS: TeachingGammaCentred                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.090192191 -0.052072486  0.000000000     0.500000000 -0.000000000  0.000000000
     0.000000000  0.104144972  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.048717687     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.104144972  0.104144972  0.048717687

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090192 -0.052072  0.000000      1.000000
  0.090192  0.052072  0.000000      1.000000
  0.000000  0.104145  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    112
   number of dos      NEDOS =    301   number of ions     NIONS =     14
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 282240
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  31486
   dimension x,y,z NGX =    42 NGY =   42 NGZ =  160
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=  320
   support grid    NGXF=    84 NGYF=   84 NGZF=  320
   ions per type =              12   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.60, 12.60, 12.96 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.19, 25.19, 25.92 a.u.

 SYSTEM =  Pt-OH small OER teaching                
 POSCAR =  Pt O  H                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  10.31 10.31 38.17*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.3000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.21E+47 mass=  -0.702E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08 16.00  1.00
  Ionic Valenz
   ZVAL   =  10.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     127.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.22E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.02       263.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.006609  1.902215 13.786255  1.013261
  Thomas-Fermi vector in A             =   2.139362
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      T    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      T    correct potential (dipole corrections)
   IDIPOL     =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ... !
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            48
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 
 k-points in units of 2pi/SCALE and weight: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       0.250
   0.09019219 -0.05207249  0.00000000       0.250
   0.09019219  0.05207249  0.00000000       0.250
   0.00000000  0.10414497  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.16666667  0.16666667  0.38974150
   0.66666667  0.16666667  0.38974150
   0.16666667  0.66666667  0.38974150
   0.66666667  0.66666667  0.38974150
   0.83333333  0.33333333  0.50000000
   0.33333333  0.33333333  0.50000000
   0.83333333  0.83333333  0.50000000
   0.33333333  0.83333333  0.50000000
   0.00000000  0.00000000  0.61025850
   0.50000000  0.00000000  0.61025850
   0.00000000  0.50000000  0.61025850
   0.50000000  0.50000000  0.61025850
   0.00000000  0.00000000  0.70525799
   0.11724985  0.00000000  0.74179626
 
 position of ions in cartesian coordinates  (Angst):
   1.38592929  0.80016665  8.00000000
   4.15778787  0.80016665  8.00000000
   2.77185858  3.20066660  8.00000000
   5.54371716  3.20066660  8.00000000
   5.54371716  1.60033330 10.26321306
   2.77185858  1.60033330 10.26321306
   6.92964646  4.00083325 10.26321306
   4.15778787  4.00083325 10.26321306
   0.00000000  0.00000000 12.52642611
   2.77185858  0.00000000 12.52642611
   1.38592929  2.40049995 12.52642611
   4.15778787  2.40049995 12.52642611
   0.00000000  0.00000000 14.47642611
   0.65000000  0.00000000 15.22642611
 


--------------------------------------------------------------------------------------------------------


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   14735
 k-point     2 :   0.5000 0.0000 0.0000  plane waves:   14748
 k-point     3 :   0.5000 0.5000 0.0000  plane waves:   14748
 k-point     4 :   0.0000 0.5000 0.0000  plane waves:   14748

 maximum and minimum number of plane-waves per node :     14748    14735

 maximum number of plane-waves:     14748
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   38
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -38


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   573557. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      28788. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     222348. kBytes
   one-center                              :        435. kBytes
   wavefun                                 :     214710. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 77
  (NGX  = 84   NGY  = 84   NGZ  =320)
  gives a total of  33957 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     127.0000000 magnetization       1.0000000
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges         30362 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.217
 Maximum number of real-space cells   4x   4x   1
 Maximum number of reciprocal cells   2x   2x   6

    FEWALD:  cpu time      0.0115: real time      0.0115


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1504: real time      0.1505
    SETDIJ:  cpu time      2.2230: real time      2.2231
     EDDAV:  cpu time      2.4932: real time      2.4942
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8674: real time      4.8686

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8034736E+03  (-0.5460620E+04)
 number of electron     127.0000000 magnetization       1.0000000
 augmentation part      127.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000072 electrons x Angstroem
 Tr[quadrupol]      -640.377613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000721 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.12338759
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39682.38007130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        70.95629366
  PAW double counting   =      8702.02247640    -8364.42636154
  entropy T*S    EENTRO =        -0.01457624
  eigenvalues    EBANDS =       511.95733224
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       803.47364260 eV

  energy without entropy =      803.48821885  energy(sigma->0) =      803.48093073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time      2.5010: real time      2.5012
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.5018: real time      2.5020

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.8461593E+03  (-0.7592596E+03)
 number of electron     127.0000000 magnetization       1.0000000
 augmentation part      127.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000072 electrons x Angstroem
 Tr[quadrupol]      -640.377613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000721 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.12338759
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39682.38007130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        70.95629366
  PAW double counting   =      8702.02247640    -8364.42636154
  entropy T*S    EENTRO =        -0.02275788
  eigenvalues    EBANDS =      -334.19380990
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.68568117 eV

  energy without entropy =      -42.66292329  energy(sigma->0) =      -42.67430223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time      2.5331: real time      2.5332
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.5339: real time      2.5340

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.4339050E+02  (-0.4188111E+02)
 number of electron     127.0000000 magnetization       1.0000000
 augmentation part      127.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000072 electrons x Angstroem
 Tr[quadrupol]      -640.377613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000721 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.12338759
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39682.38007130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        70.95629366
  PAW double counting   =      8702.02247640    -8364.42636154
  entropy T*S    EENTRO =        -0.01964122
  eigenvalues    EBANDS =      -377.58742347
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.07617808 eV

  energy without entropy =      -86.05653686  energy(sigma->0) =      -86.06635747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time      2.4754: real time      2.4756
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.4762: real time      2.4764

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.5939449E+00  (-0.5933045E+00)
 number of electron     127.0000000 magnetization       1.0000000
 augmentation part      127.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000072 electrons x Angstroem
 Tr[quadrupol]      -640.377613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000721 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.12338759
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39682.38007130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        70.95629366
  PAW double counting   =      8702.02247640    -8364.42636154
  entropy T*S    EENTRO =        -0.01997376
  eigenvalues    EBANDS =      -378.18103582
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.67012298 eV

  energy without entropy =      -86.65014921  energy(sigma->0) =      -86.66013610


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time      2.5523: real time      2.5526
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3994: real time      0.3994
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      3.0557: real time      3.0559

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.1882618E-01  (-0.1882559E-01)
 number of electron     127.0000007 magnetization       0.8915033
 augmentation part       35.7563516 magnetization       0.7848732

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000072 electrons x Angstroem
 Tr[quadrupol]      -640.377613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39969E+01    rms(broyden)= 0.39969E+01
  rms(prec ) = 0.40722E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.12338759
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39682.38007130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        70.95629366
  PAW double counting   =      8702.02247640    -8364.42636154
  entropy T*S    EENTRO =        -0.01998063
  eigenvalues    EBANDS =      -378.19985514
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.68894916 eV

  energy without entropy =      -86.66896853  energy(sigma->0) =      -86.67895884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1235: real time      0.1236
    SETDIJ:  cpu time      2.9113: real time      2.9114
     EDDAV:  cpu time      2.5405: real time      2.5406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3641: real time      0.3642
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      6.0427: real time      6.0430

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.6993731E+01  (-0.1569634E+01)
 number of electron     127.0000011 magnetization       0.8248158
 augmentation part       37.8235624 magnetization       0.5742621

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.073152 electrons x Angstroem
 Tr[quadrupol]      -638.822314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000886 eV
 added-field ion interaction         -0.732767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28021E+01    rms(broyden)= 0.28020E+01
  rms(prec ) = 0.29090E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0828
  1.0828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.38901362
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39568.19190121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        70.09053263
  PAW double counting   =      9687.45959514    -9367.40996230
  entropy T*S    EENTRO =        -0.05320854
  eigenvalues    EBANDS =      -466.21444944
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.69521830 eV

  energy without entropy =      -79.64200976  energy(sigma->0) =      -79.66861403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1214: real time      0.1215
    SETDIJ:  cpu time      2.9168: real time      2.9176
     EDDAV:  cpu time      2.5122: real time      2.5124
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3650: real time      0.3651
    MIXING:  cpu time      0.1030: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      6.0193: real time      6.0204

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.1086158E+02  (-0.4162846E+01)
 number of electron     127.0000009 magnetization       0.7694732
 augmentation part       37.2377331 magnetization       0.5798528

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.517915 electrons x Angstroem
 Tr[quadrupol]      -641.484722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044423 eV
 added-field ion interaction          5.187950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32506E+01    rms(broyden)= 0.32505E+01
  rms(prec ) = 0.39451E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9289
  1.5281  0.3297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.26619372
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39615.86193035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.40173472
  PAW double counting   =     10393.99872706   -10079.94992479
  entropy T*S    EENTRO =        -0.03134752
  eigenvalues    EBANDS =      -427.61541343
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -90.55679881 eV

  energy without entropy =      -90.52545129  energy(sigma->0) =      -90.54112505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.9073: real time      2.9076
     EDDAV:  cpu time      2.5439: real time      2.5440
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3651: real time      0.3652
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      6.0335: real time      6.0342

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.1023849E+01  (-0.8663254E+00)
 number of electron     127.0000009 magnetization       0.7225275
 augmentation part       37.4512220 magnetization       0.4350433

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.449031 electrons x Angstroem
 Tr[quadrupol]      -641.054058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033392 eV
 added-field ion interaction         -4.497940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27238E+01    rms(broyden)= 0.27238E+01
  rms(prec ) = 0.35312E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8735
  1.9419  0.4491  0.2296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.59133448
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39603.60072720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.02100247
  PAW double counting   =     10824.89958221   -10515.44327217
  entropy T*S    EENTRO =        -0.03630547
  eigenvalues    EBANDS =      -424.19972557
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.53294946 eV

  energy without entropy =      -89.49664399  energy(sigma->0) =      -89.51479673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1207: real time      0.1208
    SETDIJ:  cpu time      2.9114: real time      2.9118
     EDDAV:  cpu time      2.4406: real time      2.4408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3638: real time      0.3639
    MIXING:  cpu time      0.1045: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      5.9418: real time      5.9426

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.7762368E+01  (-0.1062274E+01)
 number of electron     127.0000010 magnetization       0.6828230
 augmentation part       38.0670770 magnetization       0.4809014

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.303560 electrons x Angstroem
 Tr[quadrupol]      -640.601409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.015261 eV
 added-field ion interaction          3.040755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15069E+01    rms(broyden)= 0.15069E+01
  rms(prec ) = 0.21790E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9008
  2.2416  0.7256  0.4584  0.1775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.14816057
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39574.26479364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96516568
  PAW double counting   =     11225.41135024   -10920.43849237
  entropy T*S    EENTRO =        -0.04623470
  eigenvalues    EBANDS =      -448.78089919
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.77058161 eV

  energy without entropy =      -81.72434692  energy(sigma->0) =      -81.74746427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1218: real time      0.1218
    SETDIJ:  cpu time      2.8999: real time      2.9002
     EDDAV:  cpu time      2.4341: real time      2.4343
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3483: real time      0.3484
    MIXING:  cpu time      0.1061: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.9110: real time      5.9117

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1053600E+01  (-0.2142015E+01)
 number of electron     127.0000010 magnetization       0.6657272
 augmentation part       38.0684255 magnetization       0.4254772

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.103479 electrons x Angstroem
 Tr[quadrupol]      -640.747326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001773 eV
 added-field ion interaction         -1.036547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13047E+01    rms(broyden)= 0.13046E+01
  rms(prec ) = 0.16086E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.1763  0.8740  0.5501  0.3253  0.1615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.08434632
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.95882637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.18589123
  PAW double counting   =     11432.31581060   -11128.67934261
  entropy T*S    EENTRO =        -0.03474770
  eigenvalues    EBANDS =      -429.86527444
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.71698118 eV

  energy without entropy =      -80.68223348  energy(sigma->0) =      -80.69960733


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1212: real time      0.1213
    SETDIJ:  cpu time      2.9035: real time      2.9037
     EDDAV:  cpu time      2.3827: real time      2.3829
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3595: real time      0.3596
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      5.8658: real time      5.8663

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1076182E+01  (-0.2227020E+00)
 number of electron     127.0000010 magnetization       0.6642294
 augmentation part       37.9653271 magnetization       0.3555399

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.062902 electrons x Angstroem
 Tr[quadrupol]      -640.528247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000655 eV
 added-field ion interaction         -0.630090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66037E+00    rms(broyden)= 0.66036E+00
  rms(prec ) = 0.81618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  2.2080  0.8060  0.5032  0.5032  0.3314  0.1668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.49192092
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39584.30503351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.30645730
  PAW double counting   =     11424.83245701   -11120.55915710
  entropy T*S    EENTRO =        -0.04402283
  eigenvalues    EBANDS =      -432.59858255
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.64079897 eV

  energy without entropy =      -79.59677614  energy(sigma->0) =      -79.61878755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.9006: real time      2.9014
     EDDAV:  cpu time      2.4504: real time      2.4507
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3421: real time      0.3421
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      5.8945: real time      5.8956

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2921440E+00  (-0.4889721E-01)
 number of electron     127.0000009 magnetization       0.6646389
 augmentation part       37.9445437 magnetization       0.3701162

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.012838 electrons x Angstroem
 Tr[quadrupol]      -640.557273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction         -0.128602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48012E+00    rms(broyden)= 0.48012E+00
  rms(prec ) = 0.53939E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  2.1961  0.7647  0.4925  0.4925  0.3615  0.1646  0.2766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.99403694
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39582.84024849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.24529964
  PAW double counting   =     11417.59428929   -11113.49961660
  entropy T*S    EENTRO =        -0.03522757
  eigenvalues    EBANDS =      -434.04234994
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.34865494 eV

  energy without entropy =      -79.31342737  energy(sigma->0) =      -79.33104115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.0994
    SETDIJ:  cpu time      2.9005: real time      2.9007
     EDDAV:  cpu time      2.3733: real time      2.3735
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3417: real time      0.3418
    MIXING:  cpu time      0.1003: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time      5.8159: real time      5.8164

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.7443387E-01  (-0.7306075E-02)
 number of electron     127.0000009 magnetization       0.6658730
 augmentation part       37.9550062 magnetization       0.3609773

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000936 electrons x Angstroem
 Tr[quadrupol]      -640.534821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.009375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41022E+00    rms(broyden)= 0.41022E+00
  rms(prec ) = 0.45082E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6134
  2.1924  0.7551  0.4657  0.4657  0.3695  0.1683  0.2454  0.2454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11329113
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39581.64344217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.24798995
  PAW double counting   =     11399.20309905   -11095.07210295
  entropy T*S    EENTRO =        -0.03255467
  eigenvalues    EBANDS =      -435.32566321
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.27422107 eV

  energy without entropy =      -79.24166640  energy(sigma->0) =      -79.25794373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0992
    SETDIJ:  cpu time      2.9004: real time      2.9006
     EDDAV:  cpu time      2.4547: real time      2.4550
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3447: real time      0.3447
    MIXING:  cpu time      0.1021: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.9017: real time      5.9022

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.1038838E-01  (-0.6134572E-03)
 number of electron     127.0000009 magnetization       0.6950483
 augmentation part       37.9564354 magnetization       0.3523610

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000961 electrons x Angstroem
 Tr[quadrupol]      -640.528690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.009626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39136E+00    rms(broyden)= 0.39136E+00
  rms(prec ) = 0.43285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  2.1908  0.7574  0.5860  0.5860  0.4092  0.4092  0.1655  0.3416  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11304006
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39581.38251251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.25442208
  PAW double counting   =     11387.48043979   -11083.32098865
  entropy T*S    EENTRO =        -0.03297702
  eigenvalues    EBANDS =      -435.61041822
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.26383269 eV

  energy without entropy =      -79.23085567  energy(sigma->0) =      -79.24734418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1096
    SETDIJ:  cpu time      2.9060: real time      2.9062
     EDDAV:  cpu time      2.4191: real time      2.4194
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3589: real time      0.3589
    MIXING:  cpu time      0.1036: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      5.8980: real time      5.8986

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1392777E-01  (-0.2885433E-02)
 number of electron     127.0000010 magnetization       0.7911308
 augmentation part       37.9571987 magnetization       0.2991638

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.001878 electrons x Angstroem
 Tr[quadrupol]      -640.538022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.018815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28963E+00    rms(broyden)= 0.28963E+00
  rms(prec ) = 0.33713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.1913  1.1993  1.1993  0.8517  0.5812  0.5812  0.4417  0.1657  0.3214  0.2677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.14148072
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39581.24511789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.27798254
  PAW double counting   =     11333.42077784   -11029.16010722
  entropy T*S    EENTRO =        -0.03041046
  eigenvalues    EBANDS =      -435.88967225
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.24990492 eV

  energy without entropy =      -79.21949446  energy(sigma->0) =      -79.23469969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1027: real time      0.1027
    SETDIJ:  cpu time      2.9046: real time      2.9049
     EDDAV:  cpu time      2.3659: real time      2.3662
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3448: real time      0.3448
    MIXING:  cpu time      0.1147: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time      5.8335: real time      5.8342

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1418333E-03  (-0.9129880E-02)
 number of electron     127.0000010 magnetization       0.8736400
 augmentation part       37.9465421 magnetization       0.3054154

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.031177 electrons x Angstroem
 Tr[quadrupol]      -640.571371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000161 eV
 added-field ion interaction          0.312296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17916E+00    rms(broyden)= 0.17916E+00
  rms(prec ) = 0.18668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.1729  1.4144  1.4144  0.7879  0.6765  0.6765  0.5113  0.1657  0.4122  0.3162
  0.2655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.43480141
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39581.68724709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.30804853
  PAW double counting   =     11299.94338871   -10995.52208889
  entropy T*S    EENTRO =        -0.02352307
  eigenvalues    EBANDS =      -435.93830447
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.24976309 eV

  energy without entropy =      -79.22624001  energy(sigma->0) =      -79.23800155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.9025: real time      2.9027
     EDDAV:  cpu time      2.4311: real time      2.4318
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3460: real time      0.3461
    MIXING:  cpu time      0.1169: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      5.9074: real time      5.9085

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.2788460E-01  (-0.3657953E-02)
 number of electron     127.0000010 magnetization       0.9531468
 augmentation part       37.9361482 magnetization       0.2801566

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.038328 electrons x Angstroem
 Tr[quadrupol]      -640.616950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000243 eV
 added-field ion interaction          0.383936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95842E-01    rms(broyden)= 0.95840E-01
  rms(prec ) = 0.98101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.1934  1.4392  1.4392  0.8954  0.8954  0.6299  0.5244  0.5244  0.1657  0.3331
  0.3196  0.2647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.50635910
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39582.33052749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.31829911
  PAW double counting   =     11276.64877861   -10972.10755102
  entropy T*S    EENTRO =        -0.02637315
  eigenvalues    EBANDS =      -435.52179463
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.27764769 eV

  energy without entropy =      -79.25127453  energy(sigma->0) =      -79.26446111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1193: real time      0.1194
    SETDIJ:  cpu time      2.9067: real time      2.9071
     EDDAV:  cpu time      2.3737: real time      2.3739
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3601: real time      0.3602
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      5.8792: real time      5.8799

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2611160E-01  (-0.1056254E-02)
 number of electron     127.0000010 magnetization       1.0668425
 augmentation part       37.9353811 magnetization       0.4078215

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.041514 electrons x Angstroem
 Tr[quadrupol]      -640.660956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000285 eV
 added-field ion interaction          0.415849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83025E-01    rms(broyden)= 0.83025E-01
  rms(prec ) = 0.84617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8265
  2.2395  1.2731  1.2731  1.3255  1.3255  0.6428  0.5603  0.5603  0.1657  0.4382
  0.3615  0.3152  0.2643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.53823048
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39583.14543719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.31054107
  PAW double counting   =     11285.13481051   -10980.59249536
  entropy T*S    EENTRO =        -0.02506400
  eigenvalues    EBANDS =      -434.75950659
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.30375929 eV

  energy without entropy =      -79.27869529  energy(sigma->0) =      -79.29122729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.9022: real time      2.9026
     EDDAV:  cpu time      2.3661: real time      2.3663
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3530: real time      0.3531
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      5.8550: real time      5.8557

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.3419236E-01  (-0.7942936E-03)
 number of electron     127.0000010 magnetization       1.1930753
 augmentation part       37.9300648 magnetization       0.4900151

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.044784 electrons x Angstroem
 Tr[quadrupol]      -640.746076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000332 eV
 added-field ion interaction          0.448596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59049E-01    rms(broyden)= 0.59049E-01
  rms(prec ) = 0.60275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8300
  2.1500  1.3441  1.3441  1.3919  1.3919  0.6148  0.6148  0.6222  0.6222  0.1657
  0.4355  0.3411  0.3174  0.2641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.57093076
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39584.72931132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.29710157
  PAW double counting   =     11290.81477261   -10986.25920513
  entropy T*S    EENTRO =        -0.02584249
  eigenvalues    EBANDS =      -433.24155944
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.33795165 eV

  energy without entropy =      -79.31210915  energy(sigma->0) =      -79.32503040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9021: real time      2.9024
     EDDAV:  cpu time      2.3576: real time      2.3578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3420
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      5.8360: real time      5.8365

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4483938E-01  (-0.6184501E-03)
 number of electron     127.0000010 magnetization       1.3011673
 augmentation part       37.9227196 magnetization       0.6009026

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.050709 electrons x Angstroem
 Tr[quadrupol]      -640.827479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000426 eV
 added-field ion interaction          0.507953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61433E-01    rms(broyden)= 0.61433E-01
  rms(prec ) = 0.63824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8643
  2.1675  1.7589  1.7589  1.2209  1.2209  0.8489  0.8489  0.5550  0.5550  0.5684
  0.1657  0.3877  0.2640  0.3137  0.3306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.63019342
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.16993220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.26714536
  PAW double counting   =     11299.24878171   -10994.64109539
  entropy T*S    EENTRO =        -0.02411332
  eigenvalues    EBANDS =      -431.92893239
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.38279102 eV

  energy without entropy =      -79.35867771  energy(sigma->0) =      -79.37073437


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1107
    SETDIJ:  cpu time      2.8988: real time      2.8990
     EDDAV:  cpu time      2.3826: real time      2.3828
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3626: real time      0.3626
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      5.8740: real time      5.8747

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.4059047E-01  (-0.3639861E-03)
 number of electron     127.0000010 magnetization       1.4441036
 augmentation part       37.9221337 magnetization       0.7154914

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.055741 electrons x Angstroem
 Tr[quadrupol]      -640.898217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000515 eV
 added-field ion interaction          0.558354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41729E-01    rms(broyden)= 0.41729E-01
  rms(prec ) = 0.43183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9196
  2.4690  2.4690  1.7548  1.2630  1.2630  0.8853  0.8853  0.5774  0.5774  0.6311
  0.1657  0.4755  0.2640  0.3145  0.3760  0.3433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.68050617
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39587.16799349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.24069189
  PAW double counting   =     11300.52519638   -10995.90955261
  entropy T*S    EENTRO =        -0.02439285
  eigenvalues    EBANDS =      -431.00299878
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.42338149 eV

  energy without entropy =      -79.39898865  energy(sigma->0) =      -79.41118507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0899
    SETDIJ:  cpu time      2.9165: real time      2.9168
     EDDAV:  cpu time      2.3891: real time      2.3901
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.4155: real time      0.4155
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      5.9349: real time      5.9362

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.4742279E-01  (-0.3984842E-03)
 number of electron     127.0000010 magnetization       1.5717092
 augmentation part       37.9208915 magnetization       0.8213433

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.062224 electrons x Angstroem
 Tr[quadrupol]      -640.984197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000641 eV
 added-field ion interaction          0.623296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33413E-01    rms(broyden)= 0.33413E-01
  rms(prec ) = 0.35132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9844
  3.8776  2.3481  1.6717  1.3130  1.3130  0.8840  0.8840  0.8972  0.5792  0.5792
  0.5352  0.1657  0.2640  0.4064  0.3160  0.3501  0.3501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.74532125
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39588.25954131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.21042275
  PAW double counting   =     11300.95156568   -10996.32063154
  entropy T*S    EENTRO =        -0.02454710
  eigenvalues    EBANDS =      -430.00855581
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.47080429 eV

  energy without entropy =      -79.44625718  energy(sigma->0) =      -79.45853074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1003
    SETDIJ:  cpu time      2.9109: real time      2.9114
     EDDAV:  cpu time      2.4288: real time      2.4294
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3710: real time      0.3710
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      5.9320: real time      5.9332

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.3582888E-01  (-0.3774725E-03)
 number of electron     127.0000010 magnetization       1.6557424
 augmentation part       37.9196000 magnetization       0.8512547

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.068554 electrons x Angstroem
 Tr[quadrupol]      -641.056125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000778 eV
 added-field ion interaction          0.686709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26611E-01    rms(broyden)= 0.26611E-01
  rms(prec ) = 0.28039E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0457
  5.0663  2.2339  1.8784  1.3215  1.3215  1.1705  0.9110  0.9110  0.5723  0.5723
  0.6248  0.1657  0.4440  0.3901  0.2640  0.3454  0.3199  0.3104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.80859721
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39588.87048482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.18813536
  PAW double counting   =     11294.99988709   -10990.35710582
  entropy T*S    EENTRO =        -0.02469767
  eigenvalues    EBANDS =      -429.48612631
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.50663317 eV

  energy without entropy =      -79.48193550  energy(sigma->0) =      -79.49428433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0918
    SETDIJ:  cpu time      2.9142: real time      2.9148
     EDDAV:  cpu time      2.3744: real time      2.3750
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3532: real time      0.3532
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      5.8576: real time      5.8588

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2719185E-01  (-0.2281027E-03)
 number of electron     127.0000010 magnetization       1.6893052
 augmentation part       37.9203755 magnetization       0.8762863

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.072748 electrons x Angstroem
 Tr[quadrupol]      -641.093328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000876 eV
 added-field ion interaction          0.728721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20552E-01    rms(broyden)= 0.20552E-01
  rms(prec ) = 0.22821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0659
  5.7535  2.1050  2.1050  1.3298  1.3298  1.1959  0.9432  0.9432  0.5797  0.5797
  0.6154  0.1657  0.4758  0.4758  0.4006  0.2640  0.3151  0.3376  0.3376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.85051121
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39588.90360940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.16507226
  PAW double counting   =     11293.75022823   -10989.11822539
  entropy T*S    EENTRO =        -0.02445308
  eigenvalues    EBANDS =      -429.48851065
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.53382502 eV

  energy without entropy =      -79.50937194  energy(sigma->0) =      -79.52159848


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0890
    SETDIJ:  cpu time      2.9207: real time      2.9213
     EDDAV:  cpu time      2.4336: real time      2.4342
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3615: real time      0.3615
    MIXING:  cpu time      0.1302: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time      5.9358: real time      5.9370

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1488726E-01  (-0.5344227E-04)
 number of electron     127.0000010 magnetization       1.7185155
 augmentation part       37.9218560 magnetization       0.8942951

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.074929 electrons x Angstroem
 Tr[quadrupol]      -641.105722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000930 eV
 added-field ion interaction          0.750562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14103E-01    rms(broyden)= 0.14103E-01
  rms(prec ) = 0.14811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1419
  7.1324  2.2416  2.2416  1.3202  1.3202  1.2676  1.0339  1.0339  0.6960  0.6960
  0.5841  0.5841  0.1657  0.5007  0.4105  0.2640  0.3745  0.3437  0.3188  0.3094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.87229926
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39588.73198352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.15139046
  PAW double counting   =     11291.09892337   -10986.47688580
  entropy T*S    EENTRO =        -0.02503799
  eigenvalues    EBANDS =      -429.67257984
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.54871228 eV

  energy without entropy =      -79.52367429  energy(sigma->0) =      -79.53619329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.1226: real time      0.1227
    SETDIJ:  cpu time      2.9361: real time      2.9363
     EDDAV:  cpu time      2.4197: real time      2.4202
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3526: real time      0.3526
    MIXING:  cpu time      0.1289: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time      5.9608: real time      5.9616

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1115588E-01  (-0.3243891E-04)
 number of electron     127.0000010 magnetization       1.7277479
 augmentation part       37.9231075 magnetization       0.8992690

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076404 electrons x Angstroem
 Tr[quadrupol]      -641.111343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000967 eV
 added-field ion interaction          0.765342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10013E-01    rms(broyden)= 0.10013E-01
  rms(prec ) = 0.10463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1737
  7.8456  2.1700  2.1700  1.7156  1.3267  1.3267  1.0911  1.0911  0.7547  0.7547
  0.5711  0.5711  0.6119  0.1657  0.4847  0.2640  0.3945  0.3688  0.3367  0.3122
  0.3214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88704150
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39588.36760777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.13826862
  PAW double counting   =     11288.74808525   -10984.13366225
  entropy T*S    EENTRO =        -0.02515523
  eigenvalues    EBANDS =      -430.04200007
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.55986816 eV

  energy without entropy =      -79.53471293  energy(sigma->0) =      -79.54729055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.1214: real time      0.1214
    SETDIJ:  cpu time      2.9044: real time      2.9049
     EDDAV:  cpu time      2.3936: real time      2.3945
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3678: real time      0.3679
    MIXING:  cpu time      0.1325: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time      5.9205: real time      5.9222

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.6232808E-03  (-0.1512128E-04)
 number of electron     127.0000010 magnetization       1.7351352
 augmentation part       37.9225697 magnetization       0.9049260

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076355 electrons x Angstroem
 Tr[quadrupol]      -641.109154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000966 eV
 added-field ion interaction          0.764843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79250E-02    rms(broyden)= 0.79250E-02
  rms(prec ) = 0.86106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1691
  8.1124  2.2294  2.2294  1.7588  1.3276  1.3276  1.0912  1.0912  0.8158  0.8158
  0.5761  0.5761  0.6340  0.1657  0.4823  0.4823  0.2640  0.4026  0.3634  0.3430
  0.3127  0.3187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88654377
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39588.12227299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.13493267
  PAW double counting   =     11288.95052893   -10984.33337842
  entropy T*S    EENTRO =        -0.02497190
  eigenvalues    EBANDS =      -430.28703528
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56049144 eV

  energy without entropy =      -79.53551954  energy(sigma->0) =      -79.54800549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.1150: real time      0.1150
    SETDIJ:  cpu time      2.9044: real time      2.9047
     EDDAV:  cpu time      2.4107: real time      2.4110
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3506: real time      0.3507
    MIXING:  cpu time      0.1356: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time      5.9171: real time      5.9178

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1863623E-03  (-0.3872021E-05)
 number of electron     127.0000010 magnetization       1.7457496
 augmentation part       37.9228981 magnetization       0.9135929

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076583 electrons x Angstroem
 Tr[quadrupol]      -641.106719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000971 eV
 added-field ion interaction          0.767127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57920E-02    rms(broyden)= 0.57920E-02
  rms(prec ) = 0.61789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1740
  8.3187  2.2131  2.2131  1.8722  1.3252  1.3252  1.1158  1.1158  1.1016  0.6947
  0.6947  0.5958  0.5958  0.5979  0.5979  0.1657  0.4528  0.2640  0.4036  0.3664
  0.3383  0.3124  0.3205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88882186
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39587.88356642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.13281119
  PAW double counting   =     11289.05792381   -10984.44284204
  entropy T*S    EENTRO =        -0.02498462
  eigenvalues    EBANDS =      -430.52400337
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56067780 eV

  energy without entropy =      -79.53569318  energy(sigma->0) =      -79.54818549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1117
    SETDIJ:  cpu time      2.9207: real time      2.9211
     EDDAV:  cpu time      2.4101: real time      2.4103
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3502: real time      0.3503
    MIXING:  cpu time      0.1385: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      5.9320: real time      5.9328

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.5317422E-03  (-0.4775671E-05)
 number of electron     127.0000010 magnetization       1.7549277
 augmentation part       37.9230882 magnetization       0.9212005

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076870 electrons x Angstroem
 Tr[quadrupol]      -641.103973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000979 eV
 added-field ion interaction          0.770002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30058E-02    rms(broyden)= 0.30057E-02
  rms(prec ) = 0.32282E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2046
  8.5346  2.1354  2.1354  2.0754  2.0754  1.3214  1.3214  1.0280  1.0280  1.0082
  0.6798  0.6798  0.5788  0.5788  0.6332  0.1657  0.5088  0.2640  0.4113  0.4113
  0.3640  0.3394  0.3126  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89168993
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39587.60963477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.13046300
  PAW double counting   =     11289.52669091   -10984.91198905
  entropy T*S    EENTRO =        -0.02504219
  eigenvalues    EBANDS =      -430.79854917
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56120954 eV

  energy without entropy =      -79.53616735  energy(sigma->0) =      -79.54868845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.9281: real time      2.9284
     EDDAV:  cpu time      2.4246: real time      2.4248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3513: real time      0.3514
    MIXING:  cpu time      0.1421: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      5.9579: real time      5.9586

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1141320E-02  (-0.2676164E-05)
 number of electron     127.0000010 magnetization       1.7613589
 augmentation part       37.9229929 magnetization       0.9267475

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076878 electrons x Angstroem
 Tr[quadrupol]      -641.100424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000979 eV
 added-field ion interaction          0.770082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19246E-02    rms(broyden)= 0.19246E-02
  rms(prec ) = 0.20521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2190
  8.7485  2.4734  2.4734  2.0286  2.0286  1.3262  1.3262  1.1131  1.1131  0.8426
  0.8426  0.6729  0.6729  0.5814  0.5814  0.1657  0.5328  0.5328  0.2640  0.4169
  0.4026  0.3628  0.3392  0.3125  0.3200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89176957
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39587.36878396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12801925
  PAW double counting   =     11289.87918962   -10985.26309878
  entropy T*S    EENTRO =        -0.02493008
  eigenvalues    EBANDS =      -431.03967827
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56235086 eV

  energy without entropy =      -79.53742079  energy(sigma->0) =      -79.54988583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9390: real time      2.9393
     EDDAV:  cpu time      2.4256: real time      2.4259
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3687: real time      0.3687
    MIXING:  cpu time      0.1478: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      5.9938: real time      5.9946

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.9359097E-03  (-0.1661268E-05)
 number of electron     127.0000010 magnetization       1.7651437
 augmentation part       37.9230354 magnetization       0.9280366

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076779 electrons x Angstroem
 Tr[quadrupol]      -641.097066

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000976 eV
 added-field ion interaction          0.769090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12045E-02    rms(broyden)= 0.12045E-02
  rms(prec ) = 0.12932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2371
  8.9229  2.7233  2.7233  2.0543  1.3244  1.3244  1.4695  1.4695  1.3439  0.9458
  0.9458  0.7016  0.7016  0.1657  0.5812  0.5812  0.6189  0.6189  0.5323  0.2640
  0.4090  0.4090  0.3629  0.3395  0.3125  0.3200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89078033
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39587.18528148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12667779
  PAW double counting   =     11289.52306696   -10984.90602160
  entropy T*S    EENTRO =        -0.02492052
  eigenvalues    EBANDS =      -431.22275003
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56328677 eV

  energy without entropy =      -79.53836625  energy(sigma->0) =      -79.55082651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.1296: real time      0.1297
    SETDIJ:  cpu time      2.9276: real time      2.9282
     EDDAV:  cpu time      2.3984: real time      2.3993
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3693: real time      0.3694
    MIXING:  cpu time      0.1493: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      5.9751: real time      5.9768

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1048782E-02  (-0.1210049E-05)
 number of electron     127.0000010 magnetization       1.7648168
 augmentation part       37.9230176 magnetization       0.9271004

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076674 electrons x Angstroem
 Tr[quadrupol]      -641.091482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000974 eV
 added-field ion interaction          0.768048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13672E-02    rms(broyden)= 0.13672E-02
  rms(prec ) = 0.14341E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2554
  8.9587  2.8603  2.8603  2.1159  1.7887  1.7887  1.3238  1.3238  1.1577  1.0171
  1.0171  0.7295  0.7295  0.6767  0.6767  0.5816  0.5816  0.1657  0.5967  0.5291
  0.2640  0.4090  0.4090  0.3629  0.3394  0.3125  0.3200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88974052
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.99800935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12534043
  PAW double counting   =     11289.18387964   -10984.56527286
  entropy T*S    EENTRO =        -0.02491981
  eigenvalues    EBANDS =      -431.41025592
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56433556 eV

  energy without entropy =      -79.53941575  energy(sigma->0) =      -79.55187565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.1148: real time      0.1149
    SETDIJ:  cpu time      2.9201: real time      2.9207
     EDDAV:  cpu time      2.2535: real time      2.2538
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3493: real time      0.3494
    MIXING:  cpu time      0.1528: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      5.7913: real time      5.7923

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6173186E-03  (-0.4265675E-06)
 number of electron     127.0000010 magnetization       1.7642843
 augmentation part       37.9230151 magnetization       0.9275136

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076537 electrons x Angstroem
 Tr[quadrupol]      -641.085319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000970 eV
 added-field ion interaction          0.766672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11309E-02    rms(broyden)= 0.11309E-02
  rms(prec ) = 0.11776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2619
  8.9357  3.7413  2.3304  2.1661  2.1661  1.3252  1.3252  1.2757  1.2757  1.0591
  1.0591  0.8967  0.8967  0.6878  0.6878  0.5808  0.5808  0.6745  0.1657  0.5434
  0.5434  0.2640  0.4086  0.4086  0.3629  0.3394  0.3125  0.3200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88836812
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.85587253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12416636
  PAW double counting   =     11289.22647529   -10984.60709932
  entropy T*S    EENTRO =        -0.02493279
  eigenvalues    EBANDS =      -431.55121979
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56495288 eV

  energy without entropy =      -79.54002008  energy(sigma->0) =      -79.55248648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1118
    SETDIJ:  cpu time      2.9183: real time      2.9186
     EDDAV:  cpu time      1.9932: real time      1.9936
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3491: real time      0.3491
    MIXING:  cpu time      0.1572: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      5.5302: real time      5.5311

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1731215E-03  (-0.9022055E-07)
 number of electron     127.0000010 magnetization       1.7639380
 augmentation part       37.9230266 magnetization       0.9274535

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076504 electrons x Angstroem
 Tr[quadrupol]      -641.082477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000969 eV
 added-field ion interaction          0.766341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89437E-03    rms(broyden)= 0.89437E-03
  rms(prec ) = 0.94199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2685
  8.9088  4.1624  2.2410  2.2410  2.1652  1.3262  1.3262  1.5675  1.2942  1.2942
  0.9845  0.9845  0.9228  0.6938  0.6938  0.5808  0.5808  0.1657  0.6568  0.5441
  0.5441  0.4919  0.2640  0.4087  0.4087  0.3629  0.3394  0.3125  0.3200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88803839
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.79608113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12360761
  PAW double counting   =     11289.35005211   -10984.73074968
  entropy T*S    EENTRO =        -0.02492300
  eigenvalues    EBANDS =      -431.61023208
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56512600 eV

  energy without entropy =      -79.54020299  energy(sigma->0) =      -79.55266449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9259: real time      2.9263
     EDDAV:  cpu time      2.0889: real time      2.0891
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3536: real time      0.3536
    MIXING:  cpu time      0.1610: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      5.6424: real time      5.6431

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1327212E-03  (-0.6644382E-07)
 number of electron     127.0000010 magnetization       1.7642679
 augmentation part       37.9230165 magnetization       0.9281099

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076522 electrons x Angstroem
 Tr[quadrupol]      -641.080019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000970 eV
 added-field ion interaction          0.766522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63087E-03    rms(broyden)= 0.63087E-03
  rms(prec ) = 0.66715E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3018
  8.9147  4.8868  2.2331  2.2331  2.1876  1.9927  1.3258  1.3258  1.4407  1.4407
  1.0324  1.0324  0.8391  0.8391  0.1657  0.6929  0.6929  0.5815  0.5815  0.6170
  0.6170  0.5250  0.2640  0.3125  0.3200  0.3394  0.3629  0.4087  0.4087  0.4396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88821934
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.75284080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12326116
  PAW double counting   =     11289.46907718   -10984.84965815
  entropy T*S    EENTRO =        -0.02491971
  eigenvalues    EBANDS =      -431.65355953
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56525872 eV

  energy without entropy =      -79.54033901  energy(sigma->0) =      -79.55279886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.1208: real time      0.1209
    SETDIJ:  cpu time      2.9243: real time      2.9244
     EDDAV:  cpu time      2.1175: real time      2.1178
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3625: real time      0.3625
    MIXING:  cpu time      0.1658: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      5.6918: real time      5.6923

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1954791E-03  (-0.2413241E-06)
 number of electron     127.0000010 magnetization       1.7638778
 augmentation part       37.9230483 magnetization       0.9280053

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076678 electrons x Angstroem
 Tr[quadrupol]      -641.075415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000974 eV
 added-field ion interaction          0.768079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53733E-03    rms(broyden)= 0.53733E-03
  rms(prec ) = 0.60425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3511
  8.8374  5.9912  2.4567  2.4567  2.4662  2.0694  1.3257  1.3257  1.4880  1.4880
  0.9946  0.9946  0.9553  0.9553  0.1657  0.6883  0.6883  0.5812  0.5812  0.7386
  0.6939  0.5482  0.5482  0.2640  0.3125  0.3200  0.3394  0.3629  0.4085  0.4085
  0.4308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.88977237
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.66403734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12283780
  PAW double counting   =     11289.53217175   -10984.91268678
  entropy T*S    EENTRO =        -0.02492605
  eigenvalues    EBANDS =      -431.74374773
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56545420 eV

  energy without entropy =      -79.54052815  energy(sigma->0) =      -79.55299117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.1034: real time      0.1034
    SETDIJ:  cpu time      2.9388: real time      2.9391
     EDDAV:  cpu time      2.0684: real time      2.0689
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3603: real time      0.3604
    MIXING:  cpu time      0.1693: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      5.6411: real time      5.6420

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.9357192E-04  (-0.1054936E-06)
 number of electron     127.0000010 magnetization       1.7634947
 augmentation part       37.9230811 magnetization       0.9277155

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076836 electrons x Angstroem
 Tr[quadrupol]      -641.071717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000978 eV
 added-field ion interaction          0.769662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31204E-03    rms(broyden)= 0.31204E-03
  rms(prec ) = 0.37515E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3686
  8.7066  6.8710  2.6895  2.6895  2.2552  2.2552  1.3258  1.3258  1.3941  1.3941
  1.2928  0.9792  0.9792  1.0062  0.1657  0.6987  0.6987  0.7096  0.7096  0.5812
  0.5812  0.2640  0.5645  0.5323  0.5323  0.3125  0.3200  0.3394  0.3629  0.4086
  0.4086  0.4425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89135088
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.60366350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12257949
  PAW double counting   =     11289.51691330   -10984.89765077
  entropy T*S    EENTRO =        -0.02492584
  eigenvalues    EBANDS =      -431.80531312
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56554777 eV

  energy without entropy =      -79.54062193  energy(sigma->0) =      -79.55308485


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.9269: real time      2.9281
     EDDAV:  cpu time      2.0043: real time      2.0045
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3461: real time      0.3461
    MIXING:  cpu time      0.1728: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      5.5525: real time      5.5541

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.8957286E-05  (-0.1800870E-07)
 number of electron     127.0000010 magnetization       1.7633957
 augmentation part       37.9230846 magnetization       0.9277470

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.076917 electrons x Angstroem
 Tr[quadrupol]      -641.070159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000980 eV
 added-field ion interaction          0.770475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19413E-03    rms(broyden)= 0.19413E-03
  rms(prec ) = 0.23420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3855
  8.5864  7.6766  2.7778  2.7778  2.3340  2.3340  1.3255  1.3255  1.4172  1.4172
  1.4493  1.0186  1.0186  0.9069  0.8175  0.8175  0.1657  0.6855  0.6855  0.5812
  0.5812  0.2640  0.5984  0.5529  0.5529  0.3125  0.3200  0.3394  0.4760  0.3629
  0.4086  0.4086  0.4272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89216193
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.58280640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12249383
  PAW double counting   =     11289.52581663   -10984.90663733
  entropy T*S    EENTRO =        -0.02492540
  eigenvalues    EBANDS =      -431.82682179
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56555673 eV

  energy without entropy =      -79.54063133  energy(sigma->0) =      -79.55309403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1027
    SETDIJ:  cpu time      2.9269: real time      2.9273
     EDDAV:  cpu time      1.9486: real time      1.9490
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3437: real time      0.3437
    MIXING:  cpu time      0.1770: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      5.4996: real time      5.5005

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.4386842E-05  (-0.1014639E-07)
 number of electron     127.0000010 magnetization       1.7632800
 augmentation part       37.9231040 magnetization       0.9276239

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.077057 electrons x Angstroem
 Tr[quadrupol]      -641.068760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000983 eV
 added-field ion interaction          0.771875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15260E-03    rms(broyden)= 0.15260E-03
  rms(prec ) = 0.20325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4007
  8.3344  8.3344  2.8299  2.8299  2.4655  2.4655  1.3255  1.3255  1.4666  1.4666
  1.4670  0.9954  0.9954  1.0042  1.0042  0.8121  0.8121  0.1657  0.6934  0.6934
  0.5812  0.5812  0.6149  0.5545  0.5489  0.2640  0.3125  0.3200  0.3394  0.3629
  0.4335  0.4094  0.4094  0.4069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89355837
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.56522526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12246609
  PAW double counting   =     11289.49648597   -10984.87740817
  entropy T*S    EENTRO =        -0.02493002
  eigenvalues    EBANDS =      -431.84566989
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56556111 eV

  energy without entropy =      -79.54063110  energy(sigma->0) =      -79.55309610


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.0996
    SETDIJ:  cpu time      2.9254: real time      2.9260
     EDDAV:  cpu time      1.9051: real time      1.9055
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3434: real time      0.3434
    MIXING:  cpu time      0.1826: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      5.4568: real time      5.4579

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1181594E-05  (-0.4918015E-08)
 number of electron     127.0000010 magnetization       1.7631888
 augmentation part       37.9231042 magnetization       0.9275532

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.077204 electrons x Angstroem
 Tr[quadrupol]      -641.067663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000987 eV
 added-field ion interaction          0.773349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10595E-03    rms(broyden)= 0.10595E-03
  rms(prec ) = 0.14749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4318
  8.6034  8.6034  2.9353  2.8257  2.8257  2.5168  1.3256  1.3256  1.5704  1.5704
  1.4760  1.4760  0.9969  0.9969  1.0140  0.8441  0.8441  0.1657  0.6890  0.6890
  0.5812  0.5812  0.6726  0.6200  0.2640  0.5483  0.5483  0.3125  0.3200  0.3394
  0.3629  0.4407  0.4092  0.4092  0.4101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89502863
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.55663237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12247108
  PAW double counting   =     11289.50453252   -10984.88545190
  entropy T*S    EENTRO =        -0.02493027
  eigenvalues    EBANDS =      -431.85574178
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56556229 eV

  energy without entropy =      -79.54063202  energy(sigma->0) =      -79.55309716


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.1056: real time      0.1057
    SETDIJ:  cpu time      2.9259: real time      2.9263
     EDDAV:  cpu time      1.9153: real time      1.9155
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3432: real time      0.3434
    MIXING:  cpu time      0.1878: real time      0.1878
    --------------------------------------------
      LOOP:  cpu time      5.4787: real time      5.4795

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2484478E-05  (-0.4636710E-08)
 number of electron     127.0000010 magnetization       1.7632910
 augmentation part       37.9230997 magnetization       0.9276458

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.077342 electrons x Angstroem
 Tr[quadrupol]      -641.066703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000991 eV
 added-field ion interaction          0.774735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83559E-04    rms(broyden)= 0.83559E-04
  rms(prec ) = 0.99749E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4452
  8.6321  8.6321  3.2163  3.0134  3.0134  2.2123  2.2123  1.6235  1.3256  1.3256
  1.4700  1.4700  1.0179  1.0179  0.9405  0.9405  0.1657  0.8076  0.8076  0.6895
  0.6895  0.5812  0.5812  0.6702  0.2640  0.5808  0.5808  0.5388  0.3125  0.3200
  0.3394  0.3629  0.4422  0.4091  0.4091  0.4114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89641056
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.55078231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12246960
  PAW double counting   =     11289.53352375   -10984.91446432
  entropy T*S    EENTRO =        -0.02492782
  eigenvalues    EBANDS =      -431.86295604
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56556478 eV

  energy without entropy =      -79.54063696  energy(sigma->0) =      -79.55310087


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.9145: real time      2.9151
     EDDAV:  cpu time      1.8714: real time      1.8717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3455: real time      0.3455
    MIXING:  cpu time      0.1927: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time      5.4257: real time      5.4266

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.3883804E-05  (-0.2061834E-08)
 number of electron     127.0000010 magnetization       1.7633254
 augmentation part       37.9230947 magnetization       0.9276349

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.077433 electrons x Angstroem
 Tr[quadrupol]      -641.066335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000993 eV
 added-field ion interaction          0.775642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48142E-04    rms(broyden)= 0.48142E-04
  rms(prec ) = 0.54941E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4657
  8.6790  8.5166  3.9744  3.0686  3.0686  2.3663  2.3663  1.6916  1.3256  1.3256
  1.4723  1.4723  1.1124  1.1124  0.9911  0.9911  0.8219  0.8219  0.1657  0.6900
  0.6900  0.5812  0.5812  0.6828  0.6828  0.2640  0.6091  0.5508  0.5508  0.3125
  0.3200  0.3394  0.3629  0.4417  0.4091  0.4091  0.4110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89731567
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.55120403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12248490
  PAW double counting   =     11289.54873707   -10984.92968560
  entropy T*S    EENTRO =        -0.02492567
  eigenvalues    EBANDS =      -431.86345279
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56556866 eV

  energy without entropy =      -79.54064299  energy(sigma->0) =      -79.55310583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.9247: real time      2.9250
     EDDAV:  cpu time      1.9164: real time      1.9174
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3473: real time      0.3474
    MIXING:  cpu time      0.2058: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time      5.4956: real time      5.4971

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1295761E-05  (-0.9774451E-09)
 number of electron     127.0000010 magnetization       1.7633149
 augmentation part       37.9230919 magnetization       0.9276054

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.077480 electrons x Angstroem
 Tr[quadrupol]      -641.066088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000994 eV
 added-field ion interaction          0.776117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33138E-04    rms(broyden)= 0.33138E-04
  rms(prec ) = 0.35493E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4790
  8.7400  8.5607  4.4860  3.0420  3.0420  2.3449  2.3449  1.9567  1.3256  1.3256
  1.4836  1.4836  1.2598  1.2598  0.9987  0.9987  0.8522  0.8522  0.1657  0.7628
  0.7628  0.6923  0.6923  0.5812  0.5812  0.2640  0.6263  0.6055  0.5597  0.5455
  0.3125  0.3200  0.3394  0.3629  0.4419  0.4091  0.4091  0.4110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89778990
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.55153407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12250034
  PAW double counting   =     11289.54248195   -10984.92341895
  entropy T*S    EENTRO =        -0.02492473
  eigenvalues    EBANDS =      -431.86362620
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56556996 eV

  energy without entropy =      -79.54064523  energy(sigma->0) =      -79.55310760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1134
    SETDIJ:  cpu time      2.9140: real time      2.9145
     EDDAV:  cpu time      1.8746: real time      1.8749
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9026: real time      4.9035

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4100730E-07  (-0.2303269E-09)
 number of electron     127.0000010 magnetization       1.7633149
 augmentation part       37.9230919 magnetization       0.9276054

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.077492 electrons x Angstroem
 Tr[quadrupol]      -641.065894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000995 eV
 added-field ion interaction          0.776242 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.89791383
  Ewald energy   TEWEN  =     30100.01718896
  -Hartree energ DENC   =    -39586.55032304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.12250692
  PAW double counting   =     11289.52870333   -10984.90962907
  entropy T*S    EENTRO =        -0.02492448
  eigenvalues    EBANDS =      -431.86497927
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.56557000 eV

  energy without entropy =      -79.54064552  energy(sigma->0) =      -79.55310776


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5929       2 -73.6103       3 -73.6031       4 -73.6317       5 -73.9680
       6 -73.8574       7 -73.9907       8 -73.9385       9 -74.5598      10 -73.5593
      11 -73.5623      12 -73.5570      13 -74.9177      14 -38.8746
 
 
 
 E-fermi :   0.2747     XC(G=0):  -5.5839     alpha+bet : -5.6850

 val. band max:        0.2657641330   @ k =   0.5000   0.0000   0.0000
 cond. band min:       0.2768291994   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0110650664
 Fermi energy:         0.2746566340

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.4967      1.00000
      2      -9.2488      1.00000
      3      -7.6117      1.00000
      4      -7.3457      1.00000
      5      -7.0028      1.00000
      6      -6.6088      1.00000
      7      -6.6017      1.00000
      8      -6.5377      1.00000
      9      -6.4021      1.00000
     10      -6.4001      1.00000
     11      -6.3120      1.00000
     12      -5.8915      1.00000
     13      -5.8786      1.00000
     14      -5.8312      1.00000
     15      -5.8233      1.00000
     16      -5.8125      1.00000
     17      -5.7484      1.00000
     18      -4.5374      1.00000
     19      -4.5056      1.00000
     20      -4.1402      1.00000
     21      -3.8314      1.00000
     22      -3.8135      1.00000
     23      -3.7638      1.00000
     24      -3.5909      1.00000
     25      -3.5893      1.00000
     26      -3.5511      1.00000
     27      -3.3329      1.00000
     28      -3.3234      1.00000
     29      -3.1253      1.00000
     30      -3.0982      1.00000
     31      -3.0972      1.00000
     32      -3.0714      1.00000
     33      -2.9788      1.00000
     34      -2.9339      1.00000
     35      -2.6754      1.00000
     36      -2.4039      1.00000
     37      -2.2589      1.00000
     38      -2.1926      1.00000
     39      -1.9843      1.00000
     40      -1.4322      1.00000
     41      -1.4002      1.00000
     42      -1.3583      1.00000
     43      -1.3511      1.00000
     44      -1.3236      1.00000
     45      -1.2222      1.00000
     46      -0.9196      1.00000
     47      -0.7984      1.00000
     48      -0.7046      1.00000
     49      -0.5838      1.00000
     50      -0.4331      1.00000
     51      -0.1434      1.00000
     52      -0.0996      1.00000
     53      -0.0592      1.00000
     54      -0.0001      1.00000
     55       0.0007      1.00000
     56       0.0512      1.00000
     57       0.0589      1.00000
     58       0.1557      0.99962
     59       0.1630      0.99920
     60       0.1807      0.99605
     61       0.3474      0.01983
     62       0.3500      0.01656
     63       0.3874      0.00071
     64       0.4959      0.00000
     65       0.5271      0.00000
     66       0.5284      0.00000
     67       0.5627      0.00000
     68       1.0969      0.00000
     69       1.3053      0.00000
     70       1.4083      0.00000
     71       1.6866      0.00000
     72       2.9341      0.00000
     73       2.9391      0.00000
     74       2.9514      0.00000
     75       2.9606      0.00000
     76       3.0298      0.00000
     77       3.0522      0.00000
     78       4.9362      0.00000
     79       5.7318      0.00000
     80       6.0287      0.00000
     81       6.0507      0.00000
     82       6.1199      0.00000
     83       6.2174      0.00000
     84       6.2338      0.00000
     85       6.4071      0.00000
     86       6.8714      0.00000
     87       7.1959      0.00000
     88       7.2034      0.00000
     89       7.7973      0.00000
     90       8.1388      0.00000
     91       8.8232      0.00000
     92       9.2885      0.00000
     93       9.8602      0.00000
     94       9.9237      0.00000
     95      10.4849      0.00000
     96      10.7649      0.00000
     97      10.9062      0.00000
     98      11.0788      0.00000
     99      11.0795      0.00000
    100      11.1342      0.00000
    101      11.1873      0.00000
    102      11.2655      0.00000
    103      11.2832      0.00000
    104      11.3031      0.00000
    105      11.7767      0.00000
    106      11.9594      0.00000
    107      11.9853      0.00000
    108      12.2457      0.00000
    109      12.4109      0.00000
    110      12.5282      0.00000
    111      12.5809      0.00000
    112      12.7581      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.4953      1.00000
      2      -7.7422      1.00000
      3      -7.3831      1.00000
      4      -7.1085      1.00000
      5      -6.1017      1.00000
      6      -6.0312      1.00000
      7      -5.6758      1.00000
      8      -5.6570      1.00000
      9      -5.5921      1.00000
     10      -5.5401      1.00000
     11      -5.4899      1.00000
     12      -5.4582      1.00000
     13      -5.0269      1.00000
     14      -5.0084      1.00000
     15      -4.7748      1.00000
     16      -4.7346      1.00000
     17      -4.6871      1.00000
     18      -4.6231      1.00000
     19      -4.3666      1.00000
     20      -4.3244      1.00000
     21      -4.2201      1.00000
     22      -4.1671      1.00000
     23      -4.1228      1.00000
     24      -4.0914      1.00000
     25      -3.9754      1.00000
     26      -3.6582      1.00000
     27      -3.5538      1.00000
     28      -3.4575      1.00000
     29      -3.4386      1.00000
     30      -3.2788      1.00000
     31      -3.2396      1.00000
     32      -3.2245      1.00000
     33      -3.0714      1.00000
     34      -2.9256      1.00000
     35      -2.9003      1.00000
     36      -2.8396      1.00000
     37      -2.8360      1.00000
     38      -2.8251      1.00000
     39      -2.7289      1.00000
     40      -2.6917      1.00000
     41      -2.6324      1.00000
     42      -2.5619      1.00000
     43      -2.1687      1.00000
     44      -2.1197      1.00000
     45      -2.0297      1.00000
     46      -1.8374      1.00000
     47      -1.7141      1.00000
     48      -1.6861      1.00000
     49      -1.6127      1.00000
     50      -1.5899      1.00000
     51      -1.5501      1.00000
     52      -1.4809      1.00000
     53      -1.4496      1.00000
     54      -1.3618      1.00000
     55      -1.2523      1.00000
     56      -1.1156      1.00000
     57      -0.7911      1.00000
     58      -0.7344      1.00000
     59      -0.7023      1.00000
     60      -0.4665      1.00000
     61      -0.3032      1.00000
     62      -0.2361      1.00000
     63      -0.0085      1.00000
     64       0.0928      1.00000
     65       0.1377      0.99995
     66       0.2658      0.59929
     67       0.3191      0.10425
     68       0.6347      0.00000
     69       1.8479      0.00000
     70       2.1372      0.00000
     71       2.2435      0.00000
     72       2.4195      0.00000
     73       3.1746      0.00000
     74       3.2400      0.00000
     75       4.8166      0.00000
     76       4.9359      0.00000
     77       5.1649      0.00000
     78       5.5526      0.00000
     79       6.3870      0.00000
     80       6.7140      0.00000
     81       7.3991      0.00000
     82       7.4847      0.00000
     83       7.5694      0.00000
     84       7.6332      0.00000
     85       7.7481      0.00000
     86       7.9301      0.00000
     87       8.0814      0.00000
     88       8.1671      0.00000
     89       8.4939      0.00000
     90       8.6055      0.00000
     91       9.3075      0.00000
     92       9.4645      0.00000
     93       9.5601      0.00000
     94       9.6817      0.00000
     95       9.8665      0.00000
     96       9.9112      0.00000
     97      10.0036      0.00000
     98      10.2001      0.00000
     99      10.4943      0.00000
    100      10.8566      0.00000
    101      10.8807      0.00000
    102      11.0411      0.00000
    103      11.6918      0.00000
    104      11.7510      0.00000
    105      11.9405      0.00000
    106      12.2264      0.00000
    107      12.4722      0.00000
    108      12.4972      0.00000
    109      12.6570      0.00000
    110      12.7608      0.00000
    111      12.8547      0.00000
    112      13.0271      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.4953      1.00000
      2      -7.7420      1.00000
      3      -7.3883      1.00000
      4      -7.0941      1.00000
      5      -6.0998      1.00000
      6      -6.0412      1.00000
      7      -5.6615      1.00000
      8      -5.6385      1.00000
      9      -5.5794      1.00000
     10      -5.5556      1.00000
     11      -5.4657      1.00000
     12      -5.4357      1.00000
     13      -5.0386      1.00000
     14      -5.0014      1.00000
     15      -4.8915      1.00000
     16      -4.7416      1.00000
     17      -4.6897      1.00000
     18      -4.6337      1.00000
     19      -4.3870      1.00000
     20      -4.3299      1.00000
     21      -4.2330      1.00000
     22      -4.1832      1.00000
     23      -4.1573      1.00000
     24      -4.0863      1.00000
     25      -3.7667      1.00000
     26      -3.6850      1.00000
     27      -3.5295      1.00000
     28      -3.4870      1.00000
     29      -3.4402      1.00000
     30      -3.2787      1.00000
     31      -3.2387      1.00000
     32      -3.2234      1.00000
     33      -3.0755      1.00000
     34      -2.9262      1.00000
     35      -2.9041      1.00000
     36      -2.8445      1.00000
     37      -2.8380      1.00000
     38      -2.8228      1.00000
     39      -2.7085      1.00000
     40      -2.6728      1.00000
     41      -2.6387      1.00000
     42      -2.5585      1.00000
     43      -2.1730      1.00000
     44      -2.1283      1.00000
     45      -2.1177      1.00000
     46      -1.8105      1.00000
     47      -1.7115      1.00000
     48      -1.6834      1.00000
     49      -1.6326      1.00000
     50      -1.5725      1.00000
     51      -1.5483      1.00000
     52      -1.4758      1.00000
     53      -1.4373      1.00000
     54      -1.3619      1.00000
     55      -1.2749      1.00000
     56      -1.1604      1.00000
     57      -0.7921      1.00000
     58      -0.7302      1.00000
     59      -0.6801      1.00000
     60      -0.4614      1.00000
     61      -0.3055      1.00000
     62      -0.2025      1.00000
     63      -0.0108      1.00000
     64       0.1024      1.00000
     65       0.1338      0.99997
     66       0.2087      0.96904
     67       0.3415      0.02934
     68       0.6682      0.00000
     69       1.8444      0.00000
     70       2.1350      0.00000
     71       2.2514      0.00000
     72       2.4356      0.00000
     73       3.1720      0.00000
     74       3.2314      0.00000
     75       4.7787      0.00000
     76       4.9605      0.00000
     77       5.1700      0.00000
     78       5.5562      0.00000
     79       6.3866      0.00000
     80       6.7100      0.00000
     81       7.3970      0.00000
     82       7.4971      0.00000
     83       7.5638      0.00000
     84       7.6487      0.00000
     85       7.7592      0.00000
     86       7.9447      0.00000
     87       8.0792      0.00000
     88       8.1512      0.00000
     89       8.4974      0.00000
     90       8.5869      0.00000
     91       9.2782      0.00000
     92       9.4462      0.00000
     93       9.6634      0.00000
     94       9.7070      0.00000
     95       9.8533      0.00000
     96       9.8841      0.00000
     97       9.9832      0.00000
     98      10.1593      0.00000
     99      10.4893      0.00000
    100      10.8623      0.00000
    101      10.8843      0.00000
    102      11.0395      0.00000
    103      11.6273      0.00000
    104      11.7418      0.00000
    105      12.0284      0.00000
    106      12.1671      0.00000
    107      12.4853      0.00000
    108      12.6007      0.00000
    109      12.7561      0.00000
    110      12.7792      0.00000
    111      12.8392      0.00000
    112      13.0278      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.4954      1.00000
      2      -7.7374      1.00000
      3      -7.3849      1.00000
      4      -7.1054      1.00000
      5      -6.1075      1.00000
      6      -6.0378      1.00000
      7      -5.6785      1.00000
      8      -5.6412      1.00000
      9      -5.5878      1.00000
     10      -5.5449      1.00000
     11      -5.4667      1.00000
     12      -5.4553      1.00000
     13      -5.0398      1.00000
     14      -4.9956      1.00000
     15      -4.8262      1.00000
     16      -4.7435      1.00000
     17      -4.6879      1.00000
     18      -4.6270      1.00000
     19      -4.3833      1.00000
     20      -4.3256      1.00000
     21      -4.2246      1.00000
     22      -4.1647      1.00000
     23      -4.1470      1.00000
     24      -4.0863      1.00000
     25      -3.8654      1.00000
     26      -3.7036      1.00000
     27      -3.5222      1.00000
     28      -3.4564      1.00000
     29      -3.4436      1.00000
     30      -3.2793      1.00000
     31      -3.2410      1.00000
     32      -3.2199      1.00000
     33      -3.0700      1.00000
     34      -2.9239      1.00000
     35      -2.9032      1.00000
     36      -2.8455      1.00000
     37      -2.8381      1.00000
     38      -2.8243      1.00000
     39      -2.7193      1.00000
     40      -2.6770      1.00000
     41      -2.6362      1.00000
     42      -2.5600      1.00000
     43      -2.1770      1.00000
     44      -2.1206      1.00000
     45      -2.0266      1.00000
     46      -1.9604      1.00000
     47      -1.7105      1.00000
     48      -1.6847      1.00000
     49      -1.6297      1.00000
     50      -1.6022      1.00000
     51      -1.5489      1.00000
     52      -1.4705      1.00000
     53      -1.4086      1.00000
     54      -1.3610      1.00000
     55      -1.2808      1.00000
     56      -0.9738      1.00000
     57      -0.8216      1.00000
     58      -0.7320      1.00000
     59      -0.6919      1.00000
     60      -0.5825      1.00000
     61      -0.2901      1.00000
     62      -0.1144      1.00000
     63      -0.0084      1.00000
     64       0.0509      1.00000
     65       0.1352      0.99996
     66       0.2520      0.73912
     67       0.3316      0.05365
     68       0.6453      0.00000
     69       1.8662      0.00000
     70       2.1300      0.00000
     71       2.2374      0.00000
     72       2.3990      0.00000
     73       3.1446      0.00000
     74       3.2507      0.00000
     75       4.8351      0.00000
     76       4.8921      0.00000
     77       5.1663      0.00000
     78       5.5614      0.00000
     79       6.5012      0.00000
     80       6.6092      0.00000
     81       7.4476      0.00000
     82       7.4562      0.00000
     83       7.5734      0.00000
     84       7.6316      0.00000
     85       7.7362      0.00000
     86       7.8808      0.00000
     87       8.0794      0.00000
     88       8.1656      0.00000
     89       8.5089      0.00000
     90       8.6887      0.00000
     91       9.2206      0.00000
     92       9.4479      0.00000
     93       9.6588      0.00000
     94       9.6712      0.00000
     95       9.8418      0.00000
     96       9.9138      0.00000
     97      10.0353      0.00000
     98      10.1993      0.00000
     99      10.4668      0.00000
    100      10.8465      0.00000
    101      10.9328      0.00000
    102      11.1194      0.00000
    103      11.6627      0.00000
    104      11.7954      0.00000
    105      11.9217      0.00000
    106      12.1386      0.00000
    107      12.4091      0.00000
    108      12.6080      0.00000
    109      12.7024      0.00000
    110      12.7635      0.00000
    111      12.8558      0.00000
    112      13.0202      0.00000
 Fermi energy:         0.2746566340

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.4835      1.00000
      2      -9.2258      1.00000
      3      -7.5986      1.00000
      4      -7.3232      1.00000
      5      -6.9399      1.00000
      6      -6.4969      1.00000
      7      -6.4884      1.00000
      8      -6.4382      1.00000
      9      -6.3507      1.00000
     10      -6.3482      1.00000
     11      -6.2578      1.00000
     12      -5.8201      1.00000
     13      -5.8117      1.00000
     14      -5.7748      1.00000
     15      -5.7581      1.00000
     16      -5.7543      1.00000
     17      -5.6695      1.00000
     18      -4.4990      1.00000
     19      -4.4650      1.00000
     20      -4.0775      1.00000
     21      -3.7455      1.00000
     22      -3.7256      1.00000
     23      -3.6635      1.00000
     24      -3.4376      1.00000
     25      -3.4309      1.00000
     26      -3.4271      1.00000
     27      -3.2530      1.00000
     28      -3.2426      1.00000
     29      -3.0458      1.00000
     30      -3.0405      1.00000
     31      -3.0371      1.00000
     32      -2.9551      1.00000
     33      -2.9083      1.00000
     34      -2.8417      1.00000
     35      -2.6168      1.00000
     36      -2.3528      1.00000
     37      -2.2217      1.00000
     38      -2.1471      1.00000
     39      -1.9186      1.00000
     40      -1.3576      1.00000
     41      -1.3229      1.00000
     42      -1.2684      1.00000
     43      -1.2455      1.00000
     44      -1.2408      1.00000
     45      -1.1019      1.00000
     46      -0.8443      1.00000
     47      -0.7188      1.00000
     48      -0.6345      1.00000
     49      -0.5236      1.00000
     50      -0.3745      1.00000
     51      -0.0466      1.00000
     52      -0.0061      1.00000
     53       0.0384      1.00000
     54       0.0791      1.00000
     55       0.0876      1.00000
     56       0.1799      0.99632
     57       0.1825      0.99544
     58       0.3227      0.08719
     59       0.3248      0.07822
     60       0.3604      0.00764
     61       0.4499      0.00000
     62       0.4660      0.00000
     63       0.4686      0.00000
     64       0.5529      0.00000
     65       0.6404      0.00000
     66       0.6444      0.00000
     67       0.6501      0.00000
     68       1.1121      0.00000
     69       1.3162      0.00000
     70       1.4230      0.00000
     71       1.7102      0.00000
     72       2.9880      0.00000
     73       2.9899      0.00000
     74       2.9998      0.00000
     75       3.0495      0.00000
     76       3.0888      0.00000
     77       3.1185      0.00000
     78       4.9529      0.00000
     79       5.7469      0.00000
     80       6.0743      0.00000
     81       6.0985      0.00000
     82       6.1847      0.00000
     83       6.2563      0.00000
     84       6.2721      0.00000
     85       6.4399      0.00000
     86       6.9527      0.00000
     87       7.2706      0.00000
     88       7.2778      0.00000
     89       7.8384      0.00000
     90       8.1653      0.00000
     91       8.8559      0.00000
     92       9.3041      0.00000
     93       9.8761      0.00000
     94       9.9396      0.00000
     95      10.5136      0.00000
     96      10.7818      0.00000
     97      10.9285      0.00000
     98      11.0931      0.00000
     99      11.1031      0.00000
    100      11.1558      0.00000
    101      11.2084      0.00000
    102      11.2742      0.00000
    103      11.2932      0.00000
    104      11.3168      0.00000
    105      11.7993      0.00000
    106      11.9820      0.00000
    107      12.0082      0.00000
    108      12.2717      0.00000
    109      12.4433      0.00000
    110      12.5602      0.00000
    111      12.6097      0.00000
    112      12.7765      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.4821      1.00000
      2      -7.7236      1.00000
      3      -7.3501      1.00000
      4      -7.0844      1.00000
      5      -6.0654      1.00000
      6      -5.9937      1.00000
      7      -5.6266      1.00000
      8      -5.5864      1.00000
      9      -5.5032      1.00000
     10      -5.4730      1.00000
     11      -5.4252      1.00000
     12      -5.3725      1.00000
     13      -4.8986      1.00000
     14      -4.8744      1.00000
     15      -4.6948      1.00000
     16      -4.6672      1.00000
     17      -4.6294      1.00000
     18      -4.5537      1.00000
     19      -4.3094      1.00000
     20      -4.2410      1.00000
     21      -4.1034      1.00000
     22      -4.0900      1.00000
     23      -4.0448      1.00000
     24      -4.0004      1.00000
     25      -3.9154      1.00000
     26      -3.6069      1.00000
     27      -3.4803      1.00000
     28      -3.4096      1.00000
     29      -3.3627      1.00000
     30      -3.2270      1.00000
     31      -3.1708      1.00000
     32      -3.1562      1.00000
     33      -3.0176      1.00000
     34      -2.8651      1.00000
     35      -2.8410      1.00000
     36      -2.7770      1.00000
     37      -2.7731      1.00000
     38      -2.7574      1.00000
     39      -2.6353      1.00000
     40      -2.6188      1.00000
     41      -2.4930      1.00000
     42      -2.4903      1.00000
     43      -2.0364      1.00000
     44      -1.9586      1.00000
     45      -1.9464      1.00000
     46      -1.7728      1.00000
     47      -1.6309      1.00000
     48      -1.6184      1.00000
     49      -1.5151      1.00000
     50      -1.4929      1.00000
     51      -1.4859      1.00000
     52      -1.3989      1.00000
     53      -1.3583      1.00000
     54      -1.2864      1.00000
     55      -1.1726      1.00000
     56      -1.0376      1.00000
     57      -0.6916      1.00000
     58      -0.6337      1.00000
     59      -0.5742      1.00000
     60      -0.3797      1.00000
     61      -0.2302      1.00000
     62      -0.1500      1.00000
     63       0.0791      1.00000
     64       0.1801      0.99626
     65       0.2833      0.40378
     66       0.4123      0.00005
     67       0.4506      0.00000
     68       0.7204      0.00000
     69       1.9154      0.00000
     70       2.2460      0.00000
     71       2.3351      0.00000
     72       2.4849      0.00000
     73       3.2229      0.00000
     74       3.2887      0.00000
     75       4.8483      0.00000
     76       4.9832      0.00000
     77       5.2193      0.00000
     78       5.5908      0.00000
     79       6.4101      0.00000
     80       6.7341      0.00000
     81       7.4168      0.00000
     82       7.5034      0.00000
     83       7.6280      0.00000
     84       7.6834      0.00000
     85       7.7834      0.00000
     86       7.9624      0.00000
     87       8.1101      0.00000
     88       8.2045      0.00000
     89       8.5298      0.00000
     90       8.6335      0.00000
     91       9.3344      0.00000
     92       9.4874      0.00000
     93       9.5877      0.00000
     94       9.7097      0.00000
     95       9.8925      0.00000
     96       9.9370      0.00000
     97      10.0331      0.00000
     98      10.2240      0.00000
     99      10.5116      0.00000
    100      10.8812      0.00000
    101      10.9150      0.00000
    102      11.0730      0.00000
    103      11.7178      0.00000
    104      11.7778      0.00000
    105      11.9674      0.00000
    106      12.2561      0.00000
    107      12.4967      0.00000
    108      12.5278      0.00000
    109      12.6784      0.00000
    110      12.7884      0.00000
    111      12.8770      0.00000
    112      13.0565      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.4821      1.00000
      2      -7.7239      1.00000
      3      -7.3548      1.00000
      4      -7.0704      1.00000
      5      -6.0650      1.00000
      6      -6.0001      1.00000
      7      -5.6159      1.00000
      8      -5.5628      1.00000
      9      -5.4928      1.00000
     10      -5.4822      1.00000
     11      -5.3835      1.00000
     12      -5.3715      1.00000
     13      -4.9077      1.00000
     14      -4.8782      1.00000
     15      -4.8097      1.00000
     16      -4.6779      1.00000
     17      -4.6326      1.00000
     18      -4.5678      1.00000
     19      -4.3078      1.00000
     20      -4.2664      1.00000
     21      -4.1146      1.00000
     22      -4.0903      1.00000
     23      -4.0448      1.00000
     24      -4.0320      1.00000
     25      -3.7045      1.00000
     26      -3.6320      1.00000
     27      -3.4650      1.00000
     28      -3.4318      1.00000
     29      -3.3654      1.00000
     30      -3.2211      1.00000
     31      -3.1716      1.00000
     32      -3.1569      1.00000
     33      -3.0229      1.00000
     34      -2.8650      1.00000
     35      -2.8485      1.00000
     36      -2.7808      1.00000
     37      -2.7748      1.00000
     38      -2.7554      1.00000
     39      -2.6178      1.00000
     40      -2.5962      1.00000
     41      -2.4996      1.00000
     42      -2.4903      1.00000
     43      -2.0713      1.00000
     44      -2.0245      1.00000
     45      -1.9576      1.00000
     46      -1.7443      1.00000
     47      -1.6285      1.00000
     48      -1.6133      1.00000
     49      -1.5369      1.00000
     50      -1.4882      1.00000
     51      -1.4755      1.00000
     52      -1.3815      1.00000
     53      -1.3483      1.00000
     54      -1.2904      1.00000
     55      -1.2027      1.00000
     56      -1.0817      1.00000
     57      -0.6943      1.00000
     58      -0.6311      1.00000
     59      -0.5422      1.00000
     60      -0.3829      1.00000
     61      -0.2293      1.00000
     62      -0.1135      1.00000
     63       0.0724      1.00000
     64       0.1889      0.99234
     65       0.2768      0.47550
     66       0.3700      0.00349
     67       0.4599      0.00000
     68       0.7582      0.00000
     69       1.9156      0.00000
     70       2.2511      0.00000
     71       2.3375      0.00000
     72       2.5039      0.00000
     73       3.2188      0.00000
     74       3.2830      0.00000
     75       4.8135      0.00000
     76       5.0071      0.00000
     77       5.2213      0.00000
     78       5.5933      0.00000
     79       6.4132      0.00000
     80       6.7287      0.00000
     81       7.4141      0.00000
     82       7.5149      0.00000
     83       7.6242      0.00000
     84       7.6984      0.00000
     85       7.7950      0.00000
     86       7.9778      0.00000
     87       8.1065      0.00000
     88       8.1897      0.00000
     89       8.5288      0.00000
     90       8.6177      0.00000
     91       9.3082      0.00000
     92       9.4672      0.00000
     93       9.6888      0.00000
     94       9.7429      0.00000
     95       9.8763      0.00000
     96       9.9096      0.00000
     97      10.0087      0.00000
     98      10.1851      0.00000
     99      10.5055      0.00000
    100      10.8893      0.00000
    101      10.9171      0.00000
    102      11.0717      0.00000
    103      11.6527      0.00000
    104      11.7694      0.00000
    105      12.0555      0.00000
    106      12.1975      0.00000
    107      12.5109      0.00000
    108      12.6220      0.00000
    109      12.7834      0.00000
    110      12.8054      0.00000
    111      12.8624      0.00000
    112      13.0506      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.4822      1.00000
      2      -7.7194      1.00000
      3      -7.3515      1.00000
      4      -7.0815      1.00000
      5      -6.0725      1.00000
      6      -5.9987      1.00000
      7      -5.6323      1.00000
      8      -5.5687      1.00000
      9      -5.4990      1.00000
     10      -5.4763      1.00000
     11      -5.3980      1.00000
     12      -5.3760      1.00000
     13      -4.9068      1.00000
     14      -4.8695      1.00000
     15      -4.7433      1.00000
     16      -4.6789      1.00000
     17      -4.6306      1.00000
     18      -4.5599      1.00000
     19      -4.3229      1.00000
     20      -4.2392      1.00000
     21      -4.1105      1.00000
     22      -4.0876      1.00000
     23      -4.0324      1.00000
     24      -4.0224      1.00000
     25      -3.8110      1.00000
     26      -3.6455      1.00000
     27      -3.4529      1.00000
     28      -3.4074      1.00000
     29      -3.3684      1.00000
     30      -3.2240      1.00000
     31      -3.1721      1.00000
     32      -3.1521      1.00000
     33      -3.0165      1.00000
     34      -2.8636      1.00000
     35      -2.8442      1.00000
     36      -2.7826      1.00000
     37      -2.7745      1.00000
     38      -2.7562      1.00000
     39      -2.6296      1.00000
     40      -2.6027      1.00000
     41      -2.4943      1.00000
     42      -2.4920      1.00000
     43      -2.0589      1.00000
     44      -1.9669      1.00000
     45      -1.9373      1.00000
     46      -1.8827      1.00000
     47      -1.6301      1.00000
     48      -1.6119      1.00000
     49      -1.5466      1.00000
     50      -1.4926      1.00000
     51      -1.4854      1.00000
     52      -1.3735      1.00000
     53      -1.3272      1.00000
     54      -1.2873      1.00000
     55      -1.2052      1.00000
     56      -0.8985      1.00000
     57      -0.7204      1.00000
     58      -0.6316      1.00000
     59      -0.5600      1.00000
     60      -0.4934      1.00000
     61      -0.2147      1.00000
     62      -0.0337      1.00000
     63       0.0776      1.00000
     64       0.1417      0.99991
     65       0.2803      0.43706
     66       0.3984      0.00023
     67       0.4546      0.00000
     68       0.7348      0.00000
     69       1.9351      0.00000
     70       2.2380      0.00000
     71       2.3262      0.00000
     72       2.4687      0.00000
     73       3.1922      0.00000
     74       3.2999      0.00000
     75       4.8773      0.00000
     76       4.9268      0.00000
     77       5.2193      0.00000
     78       5.6040      0.00000
     79       6.5263      0.00000
     80       6.6263      0.00000
     81       7.4646      0.00000
     82       7.4735      0.00000
     83       7.6336      0.00000
     84       7.6806      0.00000
     85       7.7705      0.00000
     86       7.9158      0.00000
     87       8.1088      0.00000
     88       8.2033      0.00000
     89       8.5454      0.00000
     90       8.7158      0.00000
     91       9.2436      0.00000
     92       9.4732      0.00000
     93       9.6890      0.00000
     94       9.7032      0.00000
     95       9.8679      0.00000
     96       9.9373      0.00000
     97      10.0633      0.00000
     98      10.2224      0.00000
     99      10.4837      0.00000
    100      10.8726      0.00000
    101      10.9676      0.00000
    102      11.1491      0.00000
    103      11.6883      0.00000
    104      11.8229      0.00000
    105      11.9463      0.00000
    106      12.1694      0.00000
    107      12.4384      0.00000
    108      12.6348      0.00000
    109      12.7239      0.00000
    110      12.7909      0.00000
    111      12.8775      0.00000
    112      13.0425      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.641   0.003  -0.002  -0.008  -0.001  -6.739   0.003  -0.002
  0.003  -6.468   0.002  -0.006  -0.013   0.003  -6.571   0.002
 -0.002   0.002  -6.447   0.004  -0.002  -0.002   0.002  -6.551
 -0.008  -0.006   0.004  -6.474   0.003  -0.008  -0.006   0.004
 -0.001  -0.013  -0.002   0.003  -6.640  -0.001  -0.013  -0.002
 -6.739   0.003  -0.002  -0.008  -0.001  -6.822   0.003  -0.002
  0.003  -6.571   0.002  -0.006  -0.013   0.003  -6.659   0.001
 -0.002   0.002  -6.551   0.004  -0.002  -0.002   0.001  -6.639
 -0.008  -0.006   0.004  -6.577   0.003  -0.008  -0.006   0.004
 -0.001  -0.013  -0.002   0.003  -6.738  -0.001  -0.012  -0.002
  0.000  -0.001  -0.059  -0.002  -0.000   0.000  -0.001  -0.058
  0.000  -0.002  -0.087  -0.002  -0.001   0.000  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.002   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.612   0.005   0.003  -0.006   0.001  -6.712   0.005   0.003
  0.005  -6.441   0.003  -0.001  -0.012   0.005  -6.545   0.003
  0.003   0.003  -6.417   0.005   0.002   0.003   0.003  -6.522
 -0.006  -0.001   0.005  -6.441   0.005  -0.006  -0.001   0.005
  0.001  -0.012   0.002   0.005  -6.614   0.001  -0.011   0.002
 -6.712   0.005   0.003  -0.006   0.001  -6.795   0.005   0.003
  0.005  -6.545   0.003  -0.001  -0.011   0.005  -6.633   0.003
  0.003   0.003  -6.522   0.005   0.002   0.003   0.003  -6.611
 -0.006  -0.001   0.005  -6.545   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.002   0.004  -6.713   0.001  -0.011   0.002
  0.002  -0.002  -0.060  -0.004   0.001   0.002  -0.002  -0.059
  0.002  -0.003  -0.088  -0.006   0.001   0.002  -0.003  -0.087
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.006   0.000
 -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.002
  0.001  -0.000   0.000   0.006  -0.000   0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.600   0.011  -0.068  -0.229   0.004  -1.748  -0.008   0.045   0.040  -0.003  -0.012   0.005  -0.001  -0.000  -0.055   0.000
  0.011   4.496   0.045  -0.097  -0.269  -0.006  -2.597  -0.029   0.064   0.083   0.022  -0.008  -0.272  -0.003   0.002   0.020
 -0.068   0.045   4.625   0.096  -0.038   0.048  -0.029  -3.027  -0.062   0.027   1.062  -0.177   0.000  -0.395  -0.001   0.000
 -0.229  -0.097   0.096   4.405   0.015   0.055   0.064  -0.061  -2.537  -0.009   0.040  -0.015   0.001  -0.005  -0.271  -0.000
  0.004  -0.269  -0.038   0.015   2.580  -0.003   0.069   0.025  -0.011  -1.733  -0.005   0.002  -0.055  -0.001  -0.000   0.003
 -1.748  -0.006   0.048   0.055  -0.003   2.492   0.004  -0.032   0.084   0.003   0.005  -0.001   0.000  -0.000   0.054  -0.000
 -0.008  -2.597  -0.029   0.064   0.069   0.004   2.573   0.019  -0.043   0.063  -0.011   0.002   0.262   0.002  -0.001  -0.019
  0.045  -0.029  -3.027  -0.061   0.025  -0.032   0.019   3.226   0.040  -0.018  -0.845   0.085  -0.000   0.428   0.000   0.000
  0.040   0.064  -0.062  -2.537  -0.011   0.084  -0.043   0.040   2.533   0.007  -0.021   0.005  -0.001   0.003   0.262   0.000
 -0.003   0.083   0.027  -0.009  -1.733   0.003   0.063  -0.018   0.007   2.482   0.002  -0.001   0.054   0.000   0.000  -0.002
 -0.012   0.022   1.062   0.040  -0.005   0.005  -0.011  -0.845  -0.021   0.002   2.416  -0.500   0.000   0.190  -0.001  -0.000
  0.005  -0.008  -0.177  -0.015   0.002  -0.001   0.002   0.085   0.005  -0.001  -0.500   0.126   0.000  -0.074   0.000  -0.000
 -0.001  -0.272   0.000   0.001  -0.055   0.000   0.262  -0.000  -0.001   0.054   0.000   0.000   0.256  -0.000  -0.002  -0.014
 -0.000  -0.003  -0.395  -0.005  -0.001  -0.000   0.002   0.428   0.003   0.000   0.190  -0.074  -0.000   0.161   0.001   0.000
 -0.055   0.002  -0.001  -0.271  -0.000   0.054  -0.001   0.000   0.262   0.000  -0.001   0.000  -0.002   0.001   0.254   0.000
  0.000   0.020   0.000  -0.000   0.003  -0.000  -0.019   0.000   0.000  -0.002  -0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022  -0.000   0.000  -0.016   0.005   0.000  -0.009  -0.000  -0.000
  0.003  -0.000   0.000   0.020   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.228   0.049   0.140   0.058   0.072  -0.142  -0.030  -0.087  -0.035  -0.049   0.016  -0.004  -0.002  -0.006  -0.006   0.000
  0.049   0.181   0.039   0.091   0.029  -0.033  -0.108  -0.024  -0.058  -0.019   0.002  -0.000  -0.001  -0.001  -0.003   0.000
  0.140   0.039   0.201   0.024   0.099  -0.095  -0.025  -0.114  -0.015  -0.068   0.020   0.002  -0.003  -0.008  -0.005   0.000
  0.058   0.091   0.024   0.284   0.036  -0.039  -0.058  -0.014  -0.174  -0.025  -0.002   0.000  -0.002   0.000  -0.003   0.000
  0.072   0.029   0.099   0.036   0.153  -0.049  -0.017  -0.062  -0.022  -0.091   0.012  -0.003  -0.002  -0.004  -0.003   0.000
 -0.142  -0.033  -0.095  -0.039  -0.049   0.080   0.020   0.058   0.023   0.033  -0.011   0.002   0.002   0.004   0.004  -0.000
 -0.030  -0.108  -0.025  -0.058  -0.017   0.020   0.057   0.015   0.036   0.011  -0.002   0.001  -0.000   0.001   0.002  -0.000
 -0.087  -0.024  -0.114  -0.014  -0.062   0.058   0.015   0.056   0.008   0.041  -0.014  -0.001   0.002   0.003   0.003  -0.000
 -0.035  -0.058  -0.015  -0.174  -0.022   0.023   0.036   0.008   0.098   0.015  -0.000   0.001   0.001  -0.000   0.001  -0.000
 -0.049  -0.019  -0.068  -0.025  -0.091   0.033   0.011   0.041   0.015   0.046  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.016   0.002   0.020  -0.002   0.012  -0.011  -0.002  -0.014  -0.000  -0.008  -0.011   0.006  -0.000  -0.003  -0.001  -0.000
 -0.004  -0.000   0.002   0.000  -0.003   0.002   0.001  -0.001   0.001   0.001   0.006  -0.002   0.000   0.001   0.000   0.000
 -0.002  -0.001  -0.003  -0.002  -0.002   0.002  -0.000   0.002   0.001   0.001  -0.000   0.000  -0.002  -0.000   0.000   0.000
 -0.006  -0.001  -0.008   0.000  -0.004   0.004   0.001   0.003  -0.000   0.003  -0.003   0.001  -0.000  -0.001   0.000  -0.000
 -0.006  -0.003  -0.005  -0.003  -0.003   0.004   0.002   0.003   0.001   0.002  -0.001   0.000   0.000   0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.254         0.259
    CHARGE:  cpu time      0.4154: real time      0.4154
    FORLOC:  cpu time      0.0162: real time      0.0162
    FORNL :  cpu time      2.7252: real time      2.7254
    STRESS:  cpu time      4.4530: real time      4.4533
    FORCOR:  cpu time      0.0622: real time      0.0622
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.2114: real time      0.2114
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   36827.32298 36789.60721-43516.92647    -0.00246     0.00239    42.85760
  Hartree 38861.25507 38854.56289-38129.27498    -0.20144    -0.00844     8.79121
  E(xc)    -564.39771  -564.57601  -569.62479     0.03152    -0.00621     0.27749
  Local  -77917.89271-77886.28608 79331.11303     0.92054    -0.07740   -41.05299
  n-local    24.92128    24.57478    31.53922     0.31603    -0.04381    -0.81090
  augment   625.43819   626.54315   660.84272    -0.45096     0.06280    -0.96211
  Kinetic  1858.98833  1871.32041  1939.05205    -0.89449     0.07752   -10.39305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.24189   -13.13098    17.84345    -0.28126     0.00685    -1.29276
  in kB     -38.83422   -38.50894    52.32909    -0.82485     0.02008    -3.79124
  external pressure =       -8.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E+00 -.812E-01 0.189E+04   0.133E+00 0.800E-01 -.189E+04   0.374E-01 0.115E-01 -.110E+01   -.181E-04 0.294E-04 0.355E-04
   0.161E+00 -.131E+00 0.189E+04   -.133E+00 0.765E-01 -.189E+04   -.119E-01 0.322E-01 -.109E+01   0.168E-04 -.221E-04 0.809E-04
   -.477E-01 0.204E+00 0.189E+04   -.309E-02 -.155E+00 -.189E+04   0.315E-01 -.383E-01 -.111E+01   -.450E-04 0.749E-05 0.504E-04
   0.134E+00 -.119E-01 0.190E+04   0.308E-02 -.119E-02 -.189E+04   -.711E-01 0.149E-01 -.241E+01   0.445E-04 -.130E-04 0.599E-04
   0.233E-01 -.340E+01 0.139E+03   -.599E-01 0.300E+01 -.139E+03   -.138E-01 0.401E+00 -.765E-01   -.319E-05 0.209E-04 0.148E-03
   -.589E-01 -.284E-01 0.135E+03   0.584E-01 0.229E-01 -.135E+03   -.215E-02 0.114E-01 0.822E-01   0.292E-05 0.181E-04 0.154E-03
   0.301E+01 0.175E+01 0.139E+03   -.258E+01 -.148E+01 -.139E+03   -.436E+00 -.252E+00 -.250E+00   -.208E-05 -.170E-04 0.132E-03
   -.280E+01 0.166E+01 0.139E+03   0.258E+01 -.155E+01 -.139E+03   0.237E+00 -.151E+00 0.124E-01   0.277E-05 -.211E-04 0.131E-03
   0.338E+01 -.350E-02 -.149E+04   -.268E+01 0.579E-12 0.149E+04   -.112E+00 0.195E-01 -.124E+00   -.499E-04 0.110E-04 -.238E-05
   -.213E+01 -.715E-01 -.165E+04   0.217E+01 0.573E-12 0.165E+04   0.152E-01 0.368E-01 0.147E+01   0.492E-04 -.144E-04 0.112E-04
   -.116E+00 -.111E+01 -.165E+04   0.562E-01 0.117E+01 0.165E+04   0.506E-01 -.196E-01 0.161E+01   -.207E-04 0.292E-04 -.187E-04
   -.356E-02 0.117E+01 -.165E+04   0.562E-01 -.117E+01 0.165E+04   -.300E-01 -.237E-01 0.163E+01   0.221E-04 -.270E-04 0.349E-04
   0.232E+02 -.846E-02 -.141E+04   -.557E+02 0.926E-14 0.140E+04   0.316E+02 0.819E-02 0.367E+01   -.363E-05 0.313E-05 -.180E-03
   -.512E+02 0.174E-03 -.275E+03   0.561E+02 0.484E-03 0.280E+03   -.466E+01 0.232E-03 -.603E+01   -.602E-05 0.862E-07 -.342E-04
 -----------------------------------------------------------------------------------------------
   -.266E+02 -.511E-01 0.372E+01   -.284E-13 -.402E-14 -.909E-12   0.266E+02 0.511E-01 -.372E+01   -.103E-04 0.458E-05 0.602E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.001029      0.010401     -0.883189
      4.15779      0.80017      8.00000         0.015884     -0.022555     -0.851606
      2.77186      3.20067      8.00000        -0.019405      0.010419     -0.891217
      5.54372      3.20067      8.00000         0.065994      0.001821     -1.528660
      5.54372      1.60033     10.26321        -0.050449      0.006991      0.089907
      2.77186      1.60033     10.26321        -0.002664      0.005955      0.020028
      6.92965      4.00083     10.26321        -0.006691      0.024323      0.200619
      4.15779      4.00083     10.26321         0.018667     -0.039653     -0.021462
      0.00000      0.00000     12.52643         0.582275      0.015994      1.001034
      2.77186      0.00000     12.52643         0.055440     -0.034678      0.767254
      1.38593      2.40050     12.52643        -0.008925      0.039001      0.773790
      4.15779      2.40050     12.52643         0.022676     -0.018636      0.800855
      0.00000      0.00000     14.47643        -0.961099     -0.000270      2.016021
      0.65000      0.00000     15.22643         0.287268      0.000890     -1.493374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000047      0.000010     -0.000097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -79.56557000 eV

  energy  without entropy=      -79.54064552  energy(sigma->0) =      -79.55310776
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0434: real time      3.0439


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0013
    WAVPRE:  cpu time      0.2948: real time      0.2949
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3389: real time      0.3389
     LOOP+:  cpu time    256.0339: real time    256.0732


--------------------------------------- Ionic step        2  -------------------------------------------




--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1008
    SETDIJ:  cpu time      2.9014: real time      2.9017
     EDDAV:  cpu time      2.2410: real time      2.2413
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3422: real time      0.3422
    MIXING:  cpu time      0.0937: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time      5.6798: real time      5.6805

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1529458E+00  (-0.3626025E+01)
 number of electron     127.0000013 magnetization       1.7650005
 augmentation part       37.9287285 magnetization       0.9218202

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.077497 electrons x Angstroem
 Tr[quadrupol]      -640.802586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000995 eV
 added-field ion interaction          0.809002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18526E+00    rms(broyden)= 0.18489E+00
  rms(prec ) = 0.18753E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.93067430
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39360.29073687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.00804811
  PAW double counting   =     11289.52171965   -10984.90264862
  entropy T*S    EENTRO =        -0.02151133
  eigenvalues    EBANDS =      -431.64144735
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.71851579 eV

  energy without entropy =      -79.69700445  energy(sigma->0) =      -79.70776012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0878
    SETDIJ:  cpu time      2.9034: real time      2.9041
     EDDAV:  cpu time      2.3727: real time      2.3730
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3355: real time      0.3356
    MIXING:  cpu time      0.0927: real time      0.0927
    --------------------------------------------
      LOOP:  cpu time      5.7928: real time      5.7940

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.7232297E-01  (-0.8139143E-01)
 number of electron     127.0000013 magnetization       1.7714086
 augmentation part       37.9398001 magnetization       0.9077071

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.058802 electrons x Angstroem
 Tr[quadrupol]      -640.702945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000573 eV
 added-field ion interaction          0.613839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12711E+00    rms(broyden)= 0.12705E+00
  rms(prec ) = 0.13753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9729
  0.9729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.73593273
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39357.86318313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.03317546
  PAW double counting   =     11272.07330921   -10967.34555199
  entropy T*S    EENTRO =        -0.02095659
  eigenvalues    EBANDS =      -434.08095076
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.79083876 eV

  energy without entropy =      -79.76988217  energy(sigma->0) =      -79.78036046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0885
    SETDIJ:  cpu time      2.9050: real time      2.9052
     EDDAV:  cpu time      2.4002: real time      2.4004
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3320
    MIXING:  cpu time      0.0934: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time      5.8197: real time      5.8203

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.7975356E-01  (-0.2776908E-01)
 number of electron     127.0000013 magnetization       1.7645343
 augmentation part       37.9581378 magnetization       1.1403442

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.108466 electrons x Angstroem
 Tr[quadrupol]      -640.712316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001948 eV
 added-field ion interaction          1.132288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44480E+00    rms(broyden)= 0.44480E+00
  rms(prec ) = 0.55812E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  1.0762  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.25300594
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39357.97927662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05167308
  PAW double counting   =     11264.94948853   -10960.15432011
  entropy T*S    EENTRO =        -0.03249249
  eigenvalues    EBANDS =      -434.63605695
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.87059232 eV

  energy without entropy =      -79.83809982  energy(sigma->0) =      -79.85434607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0882
    SETDIJ:  cpu time      2.9062: real time      2.9063
     EDDAV:  cpu time      2.3687: real time      2.3688
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3562: real time      0.3562
    MIXING:  cpu time      0.0947: real time      0.0947
    --------------------------------------------
      LOOP:  cpu time      5.8147: real time      5.8151

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7954477E-01  (-0.4780897E-01)
 number of electron     127.0000013 magnetization       1.7593891
 augmentation part       37.9344760 magnetization       0.9152450

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.058635 electrons x Angstroem
 Tr[quadrupol]      -640.679857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000569 eV
 added-field ion interaction          0.612099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11370E+00    rms(broyden)= 0.11370E+00
  rms(prec ) = 0.12779E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  1.5478  0.6165  0.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.73419671
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39357.81875279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05731777
  PAW double counting   =     11262.92902476   -10958.10361989
  entropy T*S    EENTRO =        -0.02012171
  eigenvalues    EBANDS =      -434.24647871
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.79104755 eV

  energy without entropy =      -79.77092584  energy(sigma->0) =      -79.78098669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.0979
    SETDIJ:  cpu time      2.9018: real time      2.9020
     EDDAV:  cpu time      2.4248: real time      2.4250
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3303: real time      0.3303
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.8604: real time      5.8607

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.5371439E-02  (-0.2021805E-02)
 number of electron     127.0000013 magnetization       1.7601362
 augmentation part       37.9286353 magnetization       0.8773921

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.058248 electrons x Angstroem
 Tr[quadrupol]      -640.670350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000562 eV
 added-field ion interaction          0.608058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87140E-01    rms(broyden)= 0.87140E-01
  rms(prec ) = 0.10025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8346
  2.0273  0.8526  0.1075  0.3508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.73016287
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39357.74060160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.06119879
  PAW double counting   =     11256.35500566   -10951.46797348
  entropy T*S    EENTRO =        -0.02109081
  eigenvalues    EBANDS =      -434.37976386
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78567611 eV

  energy without entropy =      -79.76458530  energy(sigma->0) =      -79.77513070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9052: real time      2.9054
     EDDAV:  cpu time      2.4331: real time      2.4335
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3334
    MIXING:  cpu time      0.1060: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.8901: real time      5.8909

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.2010707E-02  (-0.5774269E-03)
 number of electron     127.0000013 magnetization       1.7596839
 augmentation part       37.9301461 magnetization       0.9064731

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.055588 electrons x Angstroem
 Tr[quadrupol]      -640.642706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000512 eV
 added-field ion interaction          0.580292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58396E-01    rms(broyden)= 0.58396E-01
  rms(prec ) = 0.72590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  2.1617  0.7500  0.7500  0.1069  0.3552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.70244683
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39357.02962238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.06211853
  PAW double counting   =     11251.37457664   -10946.45259766
  entropy T*S    EENTRO =        -0.02087315
  eigenvalues    EBANDS =      -435.09710052
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78366540 eV

  energy without entropy =      -79.76279225  energy(sigma->0) =      -79.77322882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1120
    SETDIJ:  cpu time      2.9036: real time      2.9038
     EDDAV:  cpu time      2.4099: real time      2.4109
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3317
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      5.8555: real time      5.8569

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.2230979E-02  (-0.2264271E-03)
 number of electron     127.0000013 magnetization       1.7598668
 augmentation part       37.9325032 magnetization       0.9124464

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.058694 electrons x Angstroem
 Tr[quadrupol]      -640.627441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000571 eV
 added-field ion interaction          0.612718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37790E-01    rms(broyden)= 0.37790E-01
  rms(prec ) = 0.42406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1635  0.9021  0.9021  0.1069  0.3698  0.3698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.73481433
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39356.58224529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.06150731
  PAW double counting   =     11250.07279041   -10945.14724966
  entropy T*S    EENTRO =        -0.02133333
  eigenvalues    EBANDS =      -435.57710450
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78143442 eV

  energy without entropy =      -79.76010109  energy(sigma->0) =      -79.77076775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0877
    SETDIJ:  cpu time      2.9043: real time      2.9046
     EDDAV:  cpu time      2.4142: real time      2.4145
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3368: real time      0.3368
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      5.8429: real time      5.8436

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.2025738E-03  (-0.5165172E-04)
 number of electron     127.0000013 magnetization       1.7606090
 augmentation part       37.9327830 magnetization       0.9125059

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.056386 electrons x Angstroem
 Tr[quadrupol]      -640.620888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000527 eV
 added-field ion interaction          0.588624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29883E-01    rms(broyden)= 0.29883E-01
  rms(prec ) = 0.36049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8510
  2.2262  1.1822  1.1822  0.1069  0.5760  0.3418  0.3418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71076360
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39356.43819783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.06079750
  PAW double counting   =     11249.36326502   -10944.43487548
  entropy T*S    EENTRO =        -0.02136681
  eigenvalues    EBANDS =      -435.69900416
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78123185 eV

  energy without entropy =      -79.75986504  energy(sigma->0) =      -79.77054844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0970
    SETDIJ:  cpu time      2.9072: real time      2.9075
     EDDAV:  cpu time      2.3915: real time      2.3916
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3507: real time      0.3507
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      5.8478: real time      5.8483

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.9921283E-04  (-0.4996723E-04)
 number of electron     127.0000013 magnetization       1.7618358
 augmentation part       37.9333461 magnetization       0.9191798

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.057006 electrons x Angstroem
 Tr[quadrupol]      -640.608569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000538 eV
 added-field ion interaction          0.595093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18292E-01    rms(broyden)= 0.18292E-01
  rms(prec ) = 0.20800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9298
  2.3154  1.5042  1.5042  0.8200  0.1069  0.5207  0.3551  0.3118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71722182
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39356.11921296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05949068
  PAW double counting   =     11248.51286160   -10943.58076441
  entropy T*S    EENTRO =        -0.02182456
  eigenvalues    EBANDS =      -436.02629112
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78113263 eV

  energy without entropy =      -79.75930807  energy(sigma->0) =      -79.77022035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0901
    SETDIJ:  cpu time      2.9035: real time      2.9036
     EDDAV:  cpu time      2.3829: real time      2.3830
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.8122: real time      5.8125

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.8232734E-03  (-0.2511919E-04)
 number of electron     127.0000013 magnetization       1.7633114
 augmentation part       37.9332408 magnetization       0.9179179

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.054574 electrons x Angstroem
 Tr[quadrupol]      -640.594306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000493 eV
 added-field ion interaction          0.569710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12767E-01    rms(broyden)= 0.12767E-01
  rms(prec ) = 0.15692E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9452
  2.3965  1.6592  1.6592  0.9674  0.1069  0.6198  0.4413  0.3443  0.3120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.69188362
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39355.82267793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05705757
  PAW double counting   =     11247.74002504   -10942.80460363
  entropy T*S    EENTRO =        -0.02176371
  eigenvalues    EBANDS =      -436.29926318
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78195591 eV

  energy without entropy =      -79.76019220  energy(sigma->0) =      -79.77107405


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0885
    SETDIJ:  cpu time      2.9066: real time      2.9068
     EDDAV:  cpu time      2.3994: real time      2.3996
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3355: real time      0.3355
    MIXING:  cpu time      0.1169: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time      5.8476: real time      5.8481

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.6010989E-03  (-0.6068653E-05)
 number of electron     127.0000013 magnetization       1.7643679
 augmentation part       37.9336729 magnetization       0.9219396

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.053329 electrons x Angstroem
 Tr[quadrupol]      -640.582638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000471 eV
 added-field ion interaction          0.556705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89069E-02    rms(broyden)= 0.89069E-02
  rms(prec ) = 0.11242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  2.5456  1.7445  1.7445  0.9943  0.1069  0.6333  0.6333  0.4320  0.3422  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.67890093
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39355.58166687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05650984
  PAW double counting   =     11247.41304220   -10942.47696354
  entropy T*S    EENTRO =        -0.02193063
  eigenvalues    EBANDS =      -436.52783525
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78255701 eV

  energy without entropy =      -79.76062638  energy(sigma->0) =      -79.77159169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1114
    SETDIJ:  cpu time      2.9074: real time      2.9077
     EDDAV:  cpu time      2.3741: real time      2.3749
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1149: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time      5.8410: real time      5.8421

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2127860E-03  (-0.5367027E-05)
 number of electron     127.0000013 magnetization       1.7654216
 augmentation part       37.9338199 magnetization       0.9229772

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.052572 electrons x Angstroem
 Tr[quadrupol]      -640.574091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000458 eV
 added-field ion interaction          0.548811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53691E-02    rms(broyden)= 0.53690E-02
  rms(prec ) = 0.67080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9251
  2.6810  1.8610  1.5345  1.1444  0.7775  0.1069  0.6057  0.4621  0.3542  0.3178
  0.3307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.67101977
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39355.40339976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05556675
  PAW double counting   =     11247.28257775   -10942.34610003
  entropy T*S    EENTRO =        -0.02204544
  eigenvalues    EBANDS =      -436.69777516
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78276979 eV

  energy without entropy =      -79.76072435  energy(sigma->0) =      -79.77174707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1115
    SETDIJ:  cpu time      2.9020: real time      2.9023
     EDDAV:  cpu time      2.4096: real time      2.4102
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3325
    MIXING:  cpu time      0.1169: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      5.8733: real time      5.8742

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.6311957E-04  (-0.1835531E-05)
 number of electron     127.0000013 magnetization       1.7673045
 augmentation part       37.9339538 magnetization       0.9254294

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.051740 electrons x Angstroem
 Tr[quadrupol]      -640.567243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000443 eV
 added-field ion interaction          0.540124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34030E-02    rms(broyden)= 0.34030E-02
  rms(prec ) = 0.43436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9589
  2.9382  2.2482  1.2655  1.2655  0.7736  0.7736  0.7028  0.1069  0.4355  0.3136
  0.3419  0.3419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.66234774
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39355.26744260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05491408
  PAW double counting   =     11247.23160847   -10942.29513818
  entropy T*S    EENTRO =        -0.02208989
  eigenvalues    EBANDS =      -436.82441885
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78283291 eV

  energy without entropy =      -79.76074302  energy(sigma->0) =      -79.77178797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1098
    SETDIJ:  cpu time      2.9054: real time      2.9060
     EDDAV:  cpu time      2.2380: real time      2.2385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3325
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      5.7051: real time      5.7062

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1789909E-04  (-0.8163039E-06)
 number of electron     127.0000013 magnetization       1.7692549
 augmentation part       37.9340653 magnetization       0.9273222

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.050151 electrons x Angstroem
 Tr[quadrupol]      -640.556084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000417 eV
 added-field ion interaction          0.523534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23862E-02    rms(broyden)= 0.23862E-02
  rms(prec ) = 0.32090E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0020
  3.1575  2.3237  1.4183  1.4183  0.9963  0.9963  0.1069  0.5907  0.5907  0.4394
  0.3140  0.3426  0.3317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.64578426
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39355.06116740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05424907
  PAW double counting   =     11247.19879496   -10942.26244952
  entropy T*S    EENTRO =        -0.02211603
  eigenvalues    EBANDS =      -437.01333247
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78285081 eV

  energy without entropy =      -79.76073478  energy(sigma->0) =      -79.77179280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1101
    SETDIJ:  cpu time      2.9016: real time      2.9020
     EDDAV:  cpu time      2.3028: real time      2.3031
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3324
    MIXING:  cpu time      0.1210: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      5.7686: real time      5.7695

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3267835E-04  (-0.4207106E-06)
 number of electron     127.0000013 magnetization       1.7704123
 augmentation part       37.9340769 magnetization       0.9284043

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.048686 electrons x Angstroem
 Tr[quadrupol]      -640.545755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000393 eV
 added-field ion interaction          0.508240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18995E-02    rms(broyden)= 0.18995E-02
  rms(prec ) = 0.25531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0057
  2.8502  2.7824  1.5403  1.5403  0.9931  0.9931  0.1069  0.6879  0.6879  0.4683
  0.4434  0.3426  0.3137  0.3299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.63051380
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.88148756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05364253
  PAW double counting   =     11247.23453471   -10942.29822151
  entropy T*S    EENTRO =        -0.02212419
  eigenvalues    EBANDS =      -437.17706223
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78281813 eV

  energy without entropy =      -79.76069394  energy(sigma->0) =      -79.77175604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1117
    SETDIJ:  cpu time      2.9048: real time      2.9052
     EDDAV:  cpu time      2.1656: real time      2.1658
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3341: real time      0.3341
    MIXING:  cpu time      0.1139: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time      5.6309: real time      5.6316

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3756256E-04  (-0.1380078E-06)
 number of electron     127.0000013 magnetization       1.7728110
 augmentation part       37.9340636 magnetization       0.9307686

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.047893 electrons x Angstroem
 Tr[quadrupol]      -640.540424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000380 eV
 added-field ion interaction          0.499960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17311E-02    rms(broyden)= 0.17311E-02
  rms(prec ) = 0.22712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0556
  3.4328  2.7652  1.6444  1.6444  1.1305  1.1305  0.1069  0.7487  0.7487  0.6313
  0.4502  0.4143  0.3430  0.3138  0.3288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.62224655
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.80077264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05329623
  PAW double counting   =     11247.30209435   -10942.36595703
  entropy T*S    EENTRO =        -0.02213602
  eigenvalues    EBANDS =      -437.24901345
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78285570 eV

  energy without entropy =      -79.76071967  energy(sigma->0) =      -79.77178768


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9025: real time      2.9028
     EDDAV:  cpu time      2.2412: real time      2.2421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3332
    MIXING:  cpu time      0.1161: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time      5.7064: real time      5.7078

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6840020E-04  (-0.5029734E-06)
 number of electron     127.0000013 magnetization       1.7745729
 augmentation part       37.9341167 magnetization       0.9323951

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.046134 electrons x Angstroem
 Tr[quadrupol]      -640.528342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000352 eV
 added-field ion interaction          0.481604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10283E-02    rms(broyden)= 0.10283E-02
  rms(prec ) = 0.13713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1605
  4.6704  2.5951  2.4677  1.4963  1.4963  0.9606  0.8241  0.8241  0.1069  0.6832
  0.6025  0.4470  0.4080  0.3432  0.3140  0.3287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.60391808
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.61459194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05274463
  PAW double counting   =     11247.34145978   -10942.40541663
  entropy T*S    EENTRO =        -0.02216095
  eigenvalues    EBANDS =      -437.41626338
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78292410 eV

  energy without entropy =      -79.76076315  energy(sigma->0) =      -79.77184362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0877
    SETDIJ:  cpu time      2.9007: real time      2.9010
     EDDAV:  cpu time      2.1849: real time      2.1851
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3326
    MIXING:  cpu time      0.1281: real time      0.1281
    --------------------------------------------
      LOOP:  cpu time      5.6348: real time      5.6355

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6230907E-04  (-0.3571182E-06)
 number of electron     127.0000013 magnetization       1.7754260
 augmentation part       37.9341281 magnetization       0.9332659

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.044902 electrons x Angstroem
 Tr[quadrupol]      -640.519509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000334 eV
 added-field ion interaction          0.468737 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44392E-03    rms(broyden)= 0.44392E-03
  rms(prec ) = 0.58214E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2433
  6.2020  2.8407  2.4191  1.5615  1.5615  0.8942  0.8942  0.9242  0.7876  0.1069
  0.6278  0.4655  0.4417  0.4242  0.3139  0.3432  0.3284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.59106950
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.48495259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05232684
  PAW double counting   =     11247.35539207   -10942.41931310
  entropy T*S    EENTRO =        -0.02217774
  eigenvalues    EBANDS =      -437.53271769
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78298640 eV

  energy without entropy =      -79.76080866  energy(sigma->0) =      -79.77189753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9045: real time      2.9048
     EDDAV:  cpu time      2.0807: real time      2.0810
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3328
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      5.5517: real time      5.5525

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3576595E-04  (-0.9926815E-07)
 number of electron     127.0000013 magnetization       1.7758399
 augmentation part       37.9341415 magnetization       0.9335431

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.044340 electrons x Angstroem
 Tr[quadrupol]      -640.515266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000326 eV
 added-field ion interaction          0.462877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21433E-03    rms(broyden)= 0.21433E-03
  rms(prec ) = 0.24137E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2533
  6.9095  2.9048  2.3559  1.5942  1.5942  0.9775  0.9775  0.8623  0.8623  0.1069
  0.5921  0.5921  0.4380  0.4380  0.3140  0.3291  0.3429  0.3670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.58521786
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.42809227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05211941
  PAW double counting   =     11247.36528170   -10942.42925434
  entropy T*S    EENTRO =        -0.02218842
  eigenvalues    EBANDS =      -437.58349241
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78302217 eV

  energy without entropy =      -79.76083375  energy(sigma->0) =      -79.77192796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9054: real time      2.9058
     EDDAV:  cpu time      1.9869: real time      1.9872
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3319
    MIXING:  cpu time      0.1330: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time      5.4683: real time      5.4692

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1587371E-04  (-0.1882547E-07)
 number of electron     127.0000013 magnetization       1.7762279
 augmentation part       37.9341602 magnetization       0.9339573

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.044085 electrons x Angstroem
 Tr[quadrupol]      -640.513243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000322 eV
 added-field ion interaction          0.460212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12364E-03    rms(broyden)= 0.12364E-03
  rms(prec ) = 0.15568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3524
  8.6515  2.9498  2.5728  1.6969  1.6969  1.1095  1.1095  0.8817  0.8817  0.1069
  0.6406  0.6406  0.5403  0.4502  0.4149  0.3139  0.3286  0.3434  0.3659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.58255682
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.40523498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05208225
  PAW double counting   =     11247.36039491   -10942.42439993
  entropy T*S    EENTRO =        -0.02218731
  eigenvalues    EBANDS =      -437.60363612
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78303804 eV

  energy without entropy =      -79.76085073  energy(sigma->0) =      -79.77194439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9054: real time      2.9063
     EDDAV:  cpu time      1.9649: real time      1.9652
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3315
    MIXING:  cpu time      0.1357: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time      5.4490: real time      5.4502

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1556013E-04  (-0.2035674E-07)
 number of electron     127.0000013 magnetization       1.7763765
 augmentation part       37.9341690 magnetization       0.9340305

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.043905 electrons x Angstroem
 Tr[quadrupol]      -640.511366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000319 eV
 added-field ion interaction          0.458331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75278E-04    rms(broyden)= 0.75277E-04
  rms(prec ) = 0.92655E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3523
  8.9570  3.1752  2.4763  1.7595  1.7595  1.1557  1.1557  0.9378  0.9378  0.1069
  0.6712  0.6512  0.6512  0.4633  0.4500  0.4062  0.3139  0.3287  0.3437  0.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.58067822
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.38849543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05207722
  PAW double counting   =     11247.35225282   -10942.41624831
  entropy T*S    EENTRO =        -0.02219049
  eigenvalues    EBANDS =      -437.61851395
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78305360 eV

  energy without entropy =      -79.76086312  energy(sigma->0) =      -79.77195836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9056: real time      2.9059
     EDDAV:  cpu time      1.9652: real time      1.9654
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3364: real time      0.3365
    MIXING:  cpu time      0.1305: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time      5.4484: real time      5.4492

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.4807676E-05  (-0.7193186E-08)
 number of electron     127.0000013 magnetization       1.7764661
 augmentation part       37.9341634 magnetization       0.9341244

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.043919 electrons x Angstroem
 Tr[quadrupol]      -640.510824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000319 eV
 added-field ion interaction          0.458474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70802E-04    rms(broyden)= 0.70800E-04
  rms(prec ) = 0.84879E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3534
  9.0870  3.3299  2.4725  1.8594  1.8594  1.2058  1.2058  0.9910  0.9910  0.1069
  0.7645  0.7645  0.6103  0.5241  0.4537  0.4537  0.4069  0.3139  0.3286  0.3436
  0.3490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.58082165
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.39173821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05211490
  PAW double counting   =     11247.34947799   -10942.41347746
  entropy T*S    EENTRO =        -0.02218899
  eigenvalues    EBANDS =      -437.61545460
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78305841 eV

  energy without entropy =      -79.76086942  energy(sigma->0) =      -79.77196391


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9028: real time      2.9037
     EDDAV:  cpu time      1.9316: real time      1.9319
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3319
    MIXING:  cpu time      0.1317: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time      5.4106: real time      5.4118

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1017346E-05  (-0.2765169E-08)
 number of electron     127.0000013 magnetization       1.7765559
 augmentation part       37.9341609 magnetization       0.9341706

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.043983 electrons x Angstroem
 Tr[quadrupol]      -640.510494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000320 eV
 added-field ion interaction          0.459148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67830E-04    rms(broyden)= 0.67829E-04
  rms(prec ) = 0.74484E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3555
  9.1431  3.4347  2.5391  1.9474  1.9474  1.3445  1.3445  0.9650  0.9650  0.8455
  0.8455  0.1069  0.6070  0.5817  0.5817  0.4478  0.4395  0.4074  0.3139  0.3286
  0.3428  0.3428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.58149389
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.39703401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05217227
  PAW double counting   =     11247.34024960   -10942.40423326
  entropy T*S    EENTRO =        -0.02218879
  eigenvalues    EBANDS =      -437.61090543
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78305943 eV

  energy without entropy =      -79.76087064  energy(sigma->0) =      -79.77196503


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9141: real time      2.9147
     EDDAV:  cpu time      1.8638: real time      1.8641
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8886: real time      4.8895

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.9433279E-07  (-0.1075994E-08)
 number of electron     127.0000013 magnetization       1.7765559
 augmentation part       37.9341609 magnetization       0.9341706

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.044028 electrons x Angstroem
 Tr[quadrupol]      -640.510122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000321 eV
 added-field ion interaction          0.459619 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.58196507
  Ewald energy   TEWEN  =     29873.45941348
  -Hartree energ DENC   =    -39354.39778721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.05220666
  PAW double counting   =     11247.33384249   -10942.39781209
  entropy T*S    EENTRO =        -0.02218879
  eigenvalues    EBANDS =      -437.61067197
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.78305952 eV

  energy without entropy =      -79.76087073  energy(sigma->0) =      -79.77196513


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.6545       2 -73.6640       3 -73.6622       4 -73.6795       5 -74.0176
       6 -73.8940       7 -74.0282       8 -73.9948       9 -74.5919      10 -73.6138
      11 -73.6154      12 -73.6114      13 -74.9268      14 -39.4040
 
 
 
 E-fermi :   0.2049     XC(G=0):  -5.5872     alpha+bet : -5.6875

 val. band max:        0.1849528874   @ k =   0.5000   0.0000   0.0000
 cond. band min:       0.2053620546   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0204091672
 Fermi energy:         0.2049063460

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7591      1.00000
      2      -9.2653      1.00000
      3      -7.6330      1.00000
      4      -7.2813      1.00000
      5      -7.0443      1.00000
      6      -6.6285      1.00000
      7      -6.6207      1.00000
      8      -6.5623      1.00000
      9      -6.4229      1.00000
     10      -6.4207      1.00000
     11      -6.3392      1.00000
     12      -5.9074      1.00000
     13      -5.9012      1.00000
     14      -5.8721      1.00000
     15      -5.8608      1.00000
     16      -5.8520      1.00000
     17      -5.7749      1.00000
     18      -4.5462      1.00000
     19      -4.5176      1.00000
     20      -4.1788      1.00000
     21      -3.8947      1.00000
     22      -3.8703      1.00000
     23      -3.8254      1.00000
     24      -3.6251      1.00000
     25      -3.6242      1.00000
     26      -3.6230      1.00000
     27      -3.3594      1.00000
     28      -3.3542      1.00000
     29      -3.1842      1.00000
     30      -3.1537      1.00000
     31      -3.1526      1.00000
     32      -3.0695      1.00000
     33      -3.0197      1.00000
     34      -2.9451      1.00000
     35      -2.7688      1.00000
     36      -2.4093      1.00000
     37      -2.2964      1.00000
     38      -2.2146      1.00000
     39      -1.9753      1.00000
     40      -1.4909      1.00000
     41      -1.4428      1.00000
     42      -1.3978      1.00000
     43      -1.3931      1.00000
     44      -1.3658      1.00000
     45      -1.2801      1.00000
     46      -1.0445      1.00000
     47      -0.8522      1.00000
     48      -0.7626      1.00000
     49      -0.6465      1.00000
     50      -0.4910      1.00000
     51      -0.2181      1.00000
     52      -0.1745      1.00000
     53      -0.1256      1.00000
     54      -0.0671      1.00000
     55      -0.0639      1.00000
     56      -0.0154      1.00000
     57      -0.0075      1.00000
     58       0.1101      0.99633
     59       0.1163      0.99389
     60       0.1288      0.98428
     61       0.2912      0.00734
     62       0.2923      0.00672
     63       0.3304      0.00019
     64       0.4416      0.00000
     65       0.4696      0.00000
     66       0.4708      0.00000
     67       0.5036      0.00000
     68       1.0468      0.00000
     69       1.2363      0.00000
     70       1.3418      0.00000
     71       1.6417      0.00000
     72       2.8700      0.00000
     73       2.8835      0.00000
     74       2.8936      0.00000
     75       2.9022      0.00000
     76       2.9484      0.00000
     77       2.9709      0.00000
     78       5.0929      0.00000
     79       5.7049      0.00000
     80       5.9695      0.00000
     81       5.9922      0.00000
     82       6.0596      0.00000
     83       6.1652      0.00000
     84       6.1815      0.00000
     85       6.4626      0.00000
     86       6.7626      0.00000
     87       7.1067      0.00000
     88       7.1154      0.00000
     89       7.8863      0.00000
     90       8.0974      0.00000
     91       8.7863      0.00000
     92       9.4784      0.00000
     93       9.7734      0.00000
     94       9.9110      0.00000
     95      10.4350      0.00000
     96      10.8272      0.00000
     97      10.9352      0.00000
     98      11.0626      0.00000
     99      11.0912      0.00000
    100      11.1498      0.00000
    101      11.1685      0.00000
    102      11.2183      0.00000
    103      11.2642      0.00000
    104      11.3011      0.00000
    105      11.9096      0.00000
    106      11.9986      0.00000
    107      12.0360      0.00000
    108      12.2322      0.00000
    109      12.4724      0.00000
    110      12.5470      0.00000
    111      12.6211      0.00000
    112      12.7574      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7579      1.00000
      2      -7.6915      1.00000
      3      -7.4029      1.00000
      4      -7.0860      1.00000
      5      -6.1271      1.00000
      6      -6.0617      1.00000
      7      -5.6994      1.00000
      8      -5.6595      1.00000
      9      -5.6308      1.00000
     10      -5.5646      1.00000
     11      -5.4957      1.00000
     12      -5.4769      1.00000
     13      -5.0521      1.00000
     14      -5.0366      1.00000
     15      -4.8089      1.00000
     16      -4.7548      1.00000
     17      -4.7138      1.00000
     18      -4.6582      1.00000
     19      -4.3732      1.00000
     20      -4.3326      1.00000
     21      -4.2448      1.00000
     22      -4.2046      1.00000
     23      -4.1732      1.00000
     24      -4.1172      1.00000
     25      -3.9942      1.00000
     26      -3.6692      1.00000
     27      -3.5960      1.00000
     28      -3.5114      1.00000
     29      -3.4728      1.00000
     30      -3.3321      1.00000
     31      -3.2942      1.00000
     32      -3.2690      1.00000
     33      -3.1290      1.00000
     34      -2.9828      1.00000
     35      -2.9520      1.00000
     36      -2.8958      1.00000
     37      -2.8893      1.00000
     38      -2.8786      1.00000
     39      -2.7542      1.00000
     40      -2.7300      1.00000
     41      -2.6429      1.00000
     42      -2.6131      1.00000
     43      -2.2059      1.00000
     44      -2.1557      1.00000
     45      -2.1220      1.00000
     46      -1.9031      1.00000
     47      -1.7762      1.00000
     48      -1.7399      1.00000
     49      -1.6790      1.00000
     50      -1.6655      1.00000
     51      -1.6019      1.00000
     52      -1.5356      1.00000
     53      -1.5013      1.00000
     54      -1.4142      1.00000
     55      -1.3267      1.00000
     56      -1.2045      1.00000
     57      -0.8458      1.00000
     58      -0.7885      1.00000
     59      -0.7675      1.00000
     60      -0.5705      1.00000
     61      -0.3756      1.00000
     62      -0.3144      1.00000
     63      -0.0774      1.00000
     64       0.0139      1.00000
     65       0.0662      0.99996
     66       0.1850      0.71375
     67       0.2563      0.07300
     68       0.5752      0.00000
     69       1.7664      0.00000
     70       2.0897      0.00000
     71       2.1902      0.00000
     72       2.3556      0.00000
     73       3.1067      0.00000
     74       3.1677      0.00000
     75       4.7678      0.00000
     76       4.8743      0.00000
     77       5.0807      0.00000
     78       5.6307      0.00000
     79       6.4161      0.00000
     80       6.7889      0.00000
     81       7.3759      0.00000
     82       7.4699      0.00000
     83       7.5265      0.00000
     84       7.5889      0.00000
     85       7.8102      0.00000
     86       7.9537      0.00000
     87       8.0429      0.00000
     88       8.1074      0.00000
     89       8.4560      0.00000
     90       8.6620      0.00000
     91       9.3247      0.00000
     92       9.4768      0.00000
     93       9.5639      0.00000
     94       9.6875      0.00000
     95       9.8399      0.00000
     96       9.8950      0.00000
     97      10.0025      0.00000
     98      10.1901      0.00000
     99      10.4747      0.00000
    100      10.8029      0.00000
    101      10.9598      0.00000
    102      11.0818      0.00000
    103      11.6456      0.00000
    104      11.6976      0.00000
    105      11.9706      0.00000
    106      12.2124      0.00000
    107      12.4359      0.00000
    108      12.5301      0.00000
    109      12.6335      0.00000
    110      12.7486      0.00000
    111      12.8516      0.00000
    112      12.9968      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7579      1.00000
      2      -7.6984      1.00000
      3      -7.4051      1.00000
      4      -7.0671      1.00000
      5      -6.1263      1.00000
      6      -6.0789      1.00000
      7      -5.6859      1.00000
      8      -5.6594      1.00000
      9      -5.6140      1.00000
     10      -5.5672      1.00000
     11      -5.4781      1.00000
     12      -5.4535      1.00000
     13      -5.0591      1.00000
     14      -5.0368      1.00000
     15      -4.9087      1.00000
     16      -4.7699      1.00000
     17      -4.7161      1.00000
     18      -4.6641      1.00000
     19      -4.4131      1.00000
     20      -4.3346      1.00000
     21      -4.2557      1.00000
     22      -4.2092      1.00000
     23      -4.1948      1.00000
     24      -4.1297      1.00000
     25      -3.7538      1.00000
     26      -3.7052      1.00000
     27      -3.5820      1.00000
     28      -3.5383      1.00000
     29      -3.4815      1.00000
     30      -3.3239      1.00000
     31      -3.2879      1.00000
     32      -3.2652      1.00000
     33      -3.1281      1.00000
     34      -2.9810      1.00000
     35      -2.9515      1.00000
     36      -2.9007      1.00000
     37      -2.8919      1.00000
     38      -2.8743      1.00000
     39      -2.7266      1.00000
     40      -2.7233      1.00000
     41      -2.6460      1.00000
     42      -2.6051      1.00000
     43      -2.2527      1.00000
     44      -2.1934      1.00000
     45      -2.1563      1.00000
     46      -1.8839      1.00000
     47      -1.7741      1.00000
     48      -1.7361      1.00000
     49      -1.6970      1.00000
     50      -1.6384      1.00000
     51      -1.6003      1.00000
     52      -1.5306      1.00000
     53      -1.4858      1.00000
     54      -1.4156      1.00000
     55      -1.3586      1.00000
     56      -1.2239      1.00000
     57      -0.8540      1.00000
     58      -0.7861      1.00000
     59      -0.7493      1.00000
     60      -0.5568      1.00000
     61      -0.3840      1.00000
     62      -0.2929      1.00000
     63      -0.0780      1.00000
     64       0.0212      1.00000
     65       0.0642      0.99997
     66       0.1508      0.93702
     67       0.2706      0.03167
     68       0.5869      0.00000
     69       1.7620      0.00000
     70       2.0866      0.00000
     71       2.1949      0.00000
     72       2.3603      0.00000
     73       3.1038      0.00000
     74       3.1661      0.00000
     75       4.7306      0.00000
     76       4.8945      0.00000
     77       5.0838      0.00000
     78       5.6384      0.00000
     79       6.4236      0.00000
     80       6.7864      0.00000
     81       7.3742      0.00000
     82       7.4818      0.00000
     83       7.5258      0.00000
     84       7.5812      0.00000
     85       7.8176      0.00000
     86       7.9718      0.00000
     87       8.0424      0.00000
     88       8.0916      0.00000
     89       8.4799      0.00000
     90       8.6284      0.00000
     91       9.2779      0.00000
     92       9.4593      0.00000
     93       9.6796      0.00000
     94       9.7108      0.00000
     95       9.8241      0.00000
     96       9.8864      0.00000
     97      10.0044      0.00000
     98      10.1462      0.00000
     99      10.4635      0.00000
    100      10.7953      0.00000
    101      10.9620      0.00000
    102      11.0779      0.00000
    103      11.5747      0.00000
    104      11.7086      0.00000
    105      12.0277      0.00000
    106      12.1691      0.00000
    107      12.5037      0.00000
    108      12.5755      0.00000
    109      12.7470      0.00000
    110      12.7583      0.00000
    111      12.8304      0.00000
    112      12.9836      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7580      1.00000
      2      -7.6921      1.00000
      3      -7.4028      1.00000
      4      -7.0782      1.00000
      5      -6.1332      1.00000
      6      -6.0726      1.00000
      7      -5.6974      1.00000
      8      -5.6590      1.00000
      9      -5.6215      1.00000
     10      -5.5634      1.00000
     11      -5.4866      1.00000
     12      -5.4637      1.00000
     13      -5.0615      1.00000
     14      -5.0245      1.00000
     15      -4.8536      1.00000
     16      -4.7710      1.00000
     17      -4.7159      1.00000
     18      -4.6607      1.00000
     19      -4.3997      1.00000
     20      -4.3285      1.00000
     21      -4.2454      1.00000
     22      -4.2093      1.00000
     23      -4.1573      1.00000
     24      -4.1331      1.00000
     25      -3.8766      1.00000
     26      -3.7288      1.00000
     27      -3.5527      1.00000
     28      -3.5040      1.00000
     29      -3.4973      1.00000
     30      -3.3297      1.00000
     31      -3.2900      1.00000
     32      -3.2652      1.00000
     33      -3.1250      1.00000
     34      -2.9802      1.00000
     35      -2.9507      1.00000
     36      -2.9047      1.00000
     37      -2.8907      1.00000
     38      -2.8779      1.00000
     39      -2.7330      1.00000
     40      -2.7276      1.00000
     41      -2.6448      1.00000
     42      -2.6103      1.00000
     43      -2.2254      1.00000
     44      -2.1590      1.00000
     45      -2.1276      1.00000
     46      -2.0507      1.00000
     47      -1.7732      1.00000
     48      -1.7365      1.00000
     49      -1.6956      1.00000
     50      -1.6649      1.00000
     51      -1.6011      1.00000
     52      -1.5266      1.00000
     53      -1.4489      1.00000
     54      -1.4135      1.00000
     55      -1.3497      1.00000
     56      -1.0233      1.00000
     57      -0.8928      1.00000
     58      -0.7867      1.00000
     59      -0.7600      1.00000
     60      -0.6932      1.00000
     61      -0.3575      1.00000
     62      -0.2016      1.00000
     63      -0.0768      1.00000
     64      -0.0267      1.00000
     65       0.0647      0.99996
     66       0.1794      0.76457
     67       0.2648      0.04500
     68       0.5799      0.00000
     69       1.7872      0.00000
     70       2.0828      0.00000
     71       2.1833      0.00000
     72       2.3278      0.00000
     73       3.0748      0.00000
     74       3.1778      0.00000
     75       4.7795      0.00000
     76       4.8336      0.00000
     77       5.0806      0.00000
     78       5.6282      0.00000
     79       6.5308      0.00000
     80       6.6903      0.00000
     81       7.4312      0.00000
     82       7.4382      0.00000
     83       7.5255      0.00000
     84       7.5778      0.00000
     85       7.7872      0.00000
     86       7.9191      0.00000
     87       8.0412      0.00000
     88       8.1069      0.00000
     89       8.4713      0.00000
     90       8.7334      0.00000
     91       9.2570      0.00000
     92       9.4513      0.00000
     93       9.6540      0.00000
     94       9.6937      0.00000
     95       9.8171      0.00000
     96       9.8881      0.00000
     97      10.0373      0.00000
     98      10.2263      0.00000
     99      10.4457      0.00000
    100      10.7990      0.00000
    101      11.0018      0.00000
    102      11.1592      0.00000
    103      11.6083      0.00000
    104      11.7565      0.00000
    105      12.0008      0.00000
    106      12.1216      0.00000
    107      12.4255      0.00000
    108      12.5909      0.00000
    109      12.6705      0.00000
    110      12.7529      0.00000
    111      12.8583      0.00000
    112      13.0062      0.00000
 Fermi energy:         0.2049063460

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7462      1.00000
      2      -9.2418      1.00000
      3      -7.6205      1.00000
      4      -7.2564      1.00000
      5      -6.9802      1.00000
      6      -6.5137      1.00000
      7      -6.5037      1.00000
      8      -6.4586      1.00000
      9      -6.3712      1.00000
     10      -6.3691      1.00000
     11      -6.2842      1.00000
     12      -5.8593      1.00000
     13      -5.8552      1.00000
     14      -5.8119      1.00000
     15      -5.7812      1.00000
     16      -5.7746      1.00000
     17      -5.6905      1.00000
     18      -4.5079      1.00000
     19      -4.4783      1.00000
     20      -4.1186      1.00000
     21      -3.8089      1.00000
     22      -3.7807      1.00000
     23      -3.7240      1.00000
     24      -3.5088      1.00000
     25      -3.4601      1.00000
     26      -3.4577      1.00000
     27      -3.2777      1.00000
     28      -3.2705      1.00000
     29      -3.1192      1.00000
     30      -3.0962      1.00000
     31      -3.0938      1.00000
     32      -2.9539      1.00000
     33      -2.9305      1.00000
     34      -2.8546      1.00000
     35      -2.7107      1.00000
     36      -2.3622      1.00000
     37      -2.2595      1.00000
     38      -2.1691      1.00000
     39      -1.9065      1.00000
     40      -1.4193      1.00000
     41      -1.3668      1.00000
     42      -1.3129      1.00000
     43      -1.2832      1.00000
     44      -1.2824      1.00000
     45      -1.1589      1.00000
     46      -0.9663      1.00000
     47      -0.7750      1.00000
     48      -0.6924      1.00000
     49      -0.5883      1.00000
     50      -0.4317      1.00000
     51      -0.1192      1.00000
     52      -0.0801      1.00000
     53      -0.0307      1.00000
     54       0.0142      1.00000
     55       0.0167      1.00000
     56       0.1127      0.99545
     57       0.1160      0.99404
     58       0.2809      0.01578
     59       0.2811      0.01560
     60       0.3124      0.00118
     61       0.3946      0.00000
     62       0.4128      0.00000
     63       0.4154      0.00000
     64       0.4965      0.00000
     65       0.5869      0.00000
     66       0.5880      0.00000
     67       0.5900      0.00000
     68       1.0630      0.00000
     69       1.2470      0.00000
     70       1.3558      0.00000
     71       1.6654      0.00000
     72       2.9278      0.00000
     73       2.9311      0.00000
     74       2.9470      0.00000
     75       2.9900      0.00000
     76       3.0055      0.00000
     77       3.0402      0.00000
     78       5.0991      0.00000
     79       5.7225      0.00000
     80       6.0151      0.00000
     81       6.0400      0.00000
     82       6.1278      0.00000
     83       6.2037      0.00000
     84       6.2193      0.00000
     85       6.4757      0.00000
     86       6.8452      0.00000
     87       7.1817      0.00000
     88       7.1907      0.00000
     89       7.9258      0.00000
     90       8.1171      0.00000
     91       8.8192      0.00000
     92       9.4910      0.00000
     93       9.7897      0.00000
     94       9.9255      0.00000
     95      10.4669      0.00000
     96      10.8451      0.00000
     97      10.9573      0.00000
     98      11.0795      0.00000
     99      11.1101      0.00000
    100      11.1644      0.00000
    101      11.1761      0.00000
    102      11.2282      0.00000
    103      11.2756      0.00000
    104      11.3137      0.00000
    105      11.9158      0.00000
    106      12.0077      0.00000
    107      12.0438      0.00000
    108      12.2496      0.00000
    109      12.4863      0.00000
    110      12.5669      0.00000
    111      12.6311      0.00000
    112      12.7687      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7450      1.00000
      2      -7.6715      1.00000
      3      -7.3693      1.00000
      4      -7.0629      1.00000
      5      -6.0917      1.00000
      6      -6.0231      1.00000
      7      -5.6328      1.00000
      8      -5.6070      1.00000
      9      -5.5397      1.00000
     10      -5.4954      1.00000
     11      -5.4301      1.00000
     12      -5.3921      1.00000
     13      -4.9277      1.00000
     14      -4.8926      1.00000
     15      -4.7280      1.00000
     16      -4.6855      1.00000
     17      -4.6560      1.00000
     18      -4.5887      1.00000
     19      -4.3164      1.00000
     20      -4.2469      1.00000
     21      -4.1380      1.00000
     22      -4.1146      1.00000
     23      -4.0972      1.00000
     24      -4.0274      1.00000
     25      -3.9248      1.00000
     26      -3.6127      1.00000
     27      -3.5277      1.00000
     28      -3.4508      1.00000
     29      -3.4081      1.00000
     30      -3.2796      1.00000
     31      -3.2252      1.00000
     32      -3.2002      1.00000
     33      -3.0751      1.00000
     34      -2.9204      1.00000
     35      -2.8916      1.00000
     36      -2.8337      1.00000
     37      -2.8251      1.00000
     38      -2.8124      1.00000
     39      -2.6810      1.00000
     40      -2.6363      1.00000
     41      -2.5448      1.00000
     42      -2.5032      1.00000
     43      -2.0849      1.00000
     44      -2.0361      1.00000
     45      -1.9844      1.00000
     46      -1.8356      1.00000
     47      -1.6884      1.00000
     48      -1.6801      1.00000
     49      -1.5986      1.00000
     50      -1.5500      1.00000
     51      -1.5382      1.00000
     52      -1.4533      1.00000
     53      -1.4146      1.00000
     54      -1.3382      1.00000
     55      -1.2452      1.00000
     56      -1.1219      1.00000
     57      -0.7474      1.00000
     58      -0.6894      1.00000
     59      -0.6381      1.00000
     60      -0.4809      1.00000
     61      -0.3030      1.00000
     62      -0.2266      1.00000
     63       0.0083      1.00000
     64       0.1014      0.99830
     65       0.2088      0.45573
     66       0.3376      0.00009
     67       0.3849      0.00000
     68       0.6657      0.00000
     69       1.8345      0.00000
     70       2.2032      0.00000
     71       2.2814      0.00000
     72       2.4236      0.00000
     73       3.1536      0.00000
     74       3.2184      0.00000
     75       4.8003      0.00000
     76       4.9234      0.00000
     77       5.1347      0.00000
     78       5.6719      0.00000
     79       6.4308      0.00000
     80       6.7992      0.00000
     81       7.3950      0.00000
     82       7.4920      0.00000
     83       7.5818      0.00000
     84       7.6399      0.00000
     85       7.8227      0.00000
     86       7.9711      0.00000
     87       8.0716      0.00000
     88       8.1448      0.00000
     89       8.4946      0.00000
     90       8.6863      0.00000
     91       9.3475      0.00000
     92       9.4973      0.00000
     93       9.5856      0.00000
     94       9.7082      0.00000
     95       9.8609      0.00000
     96       9.9154      0.00000
     97      10.0256      0.00000
     98      10.2060      0.00000
     99      10.4907      0.00000
    100      10.8294      0.00000
    101      10.9710      0.00000
    102      11.0958      0.00000
    103      11.6705      0.00000
    104      11.7223      0.00000
    105      11.9973      0.00000
    106      12.2436      0.00000
    107      12.4547      0.00000
    108      12.5525      0.00000
    109      12.6514      0.00000
    110      12.7685      0.00000
    111      12.8687      0.00000
    112      13.0249      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7450      1.00000
      2      -7.6784      1.00000
      3      -7.3712      1.00000
      4      -7.0443      1.00000
      5      -6.0905      1.00000
      6      -6.0389      1.00000
      7      -5.6238      1.00000
      8      -5.5987      1.00000
      9      -5.5238      1.00000
     10      -5.4972      1.00000
     11      -5.3983      1.00000
     12      -5.3843      1.00000
     13      -4.9388      1.00000
     14      -4.8966      1.00000
     15      -4.8243      1.00000
     16      -4.7047      1.00000
     17      -4.6594      1.00000
     18      -4.5981      1.00000
     19      -4.3309      1.00000
     20      -4.2750      1.00000
     21      -4.1443      1.00000
     22      -4.1294      1.00000
     23      -4.0771      1.00000
     24      -4.0544      1.00000
     25      -3.6862      1.00000
     26      -3.6507      1.00000
     27      -3.5280      1.00000
     28      -3.4735      1.00000
     29      -3.4106      1.00000
     30      -3.2660      1.00000
     31      -3.2204      1.00000
     32      -3.1969      1.00000
     33      -3.0761      1.00000
     34      -2.9185      1.00000
     35      -2.8944      1.00000
     36      -2.8378      1.00000
     37      -2.8264      1.00000
     38      -2.8093      1.00000
     39      -2.6494      1.00000
     40      -2.6312      1.00000
     41      -2.5371      1.00000
     42      -2.5067      1.00000
     43      -2.1918      1.00000
     44      -2.0554      1.00000
     45      -1.9875      1.00000
     46      -1.8163      1.00000
     47      -1.6808      1.00000
     48      -1.6777      1.00000
     49      -1.6050      1.00000
     50      -1.5433      1.00000
     51      -1.5320      1.00000
     52      -1.4380      1.00000
     53      -1.4004      1.00000
     54      -1.3423      1.00000
     55      -1.2845      1.00000
     56      -1.1424      1.00000
     57      -0.7562      1.00000
     58      -0.6881      1.00000
     59      -0.6121      1.00000
     60      -0.4741      1.00000
     61      -0.3091      1.00000
     62      -0.2032      1.00000
     63       0.0039      1.00000
     64       0.1087      0.99674
     65       0.2054      0.49486
     66       0.3152      0.00090
     67       0.3911      0.00000
     68       0.6775      0.00000
     69       1.8336      0.00000
     70       2.2046      0.00000
     71       2.2828      0.00000
     72       2.4302      0.00000
     73       3.1496      0.00000
     74       3.2191      0.00000
     75       4.7663      0.00000
     76       4.9425      0.00000
     77       5.1357      0.00000
     78       5.6781      0.00000
     79       6.4412      0.00000
     80       6.7958      0.00000
     81       7.3933      0.00000
     82       7.5042      0.00000
     83       7.5802      0.00000
     84       7.6317      0.00000
     85       7.8311      0.00000
     86       7.9891      0.00000
     87       8.0699      0.00000
     88       8.1301      0.00000
     89       8.5171      0.00000
     90       8.6534      0.00000
     91       9.3049      0.00000
     92       9.4772      0.00000
     93       9.6966      0.00000
     94       9.7411      0.00000
     95       9.8429      0.00000
     96       9.9043      0.00000
     97      10.0236      0.00000
     98      10.1657      0.00000
     99      10.4795      0.00000
    100      10.8224      0.00000
    101      10.9722      0.00000
    102      11.0922      0.00000
    103      11.5985      0.00000
    104      11.7342      0.00000
    105      12.0555      0.00000
    106      12.1993      0.00000
    107      12.5239      0.00000
    108      12.5922      0.00000
    109      12.7655      0.00000
    110      12.7809      0.00000
    111      12.8483      0.00000
    112      13.0110      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7451      1.00000
      2      -7.6723      1.00000
      3      -7.3691      1.00000
      4      -7.0553      1.00000
      5      -6.0980      1.00000
      6      -6.0338      1.00000
      7      -5.6397      1.00000
      8      -5.5940      1.00000
      9      -5.5340      1.00000
     10      -5.4947      1.00000
     11      -5.4150      1.00000
     12      -5.3862      1.00000
     13      -4.9320      1.00000
     14      -4.8879      1.00000
     15      -4.7683      1.00000
     16      -4.7073      1.00000
     17      -4.6582      1.00000
     18      -4.5938      1.00000
     19      -4.3341      1.00000
     20      -4.2389      1.00000
     21      -4.1492      1.00000
     22      -4.1136      1.00000
     23      -4.0775      1.00000
     24      -4.0357      1.00000
     25      -3.8226      1.00000
     26      -3.6640      1.00000
     27      -3.4897      1.00000
     28      -3.4533      1.00000
     29      -3.4214      1.00000
     30      -3.2739      1.00000
     31      -3.2217      1.00000
     32      -3.1956      1.00000
     33      -3.0720      1.00000
     34      -2.9177      1.00000
     35      -2.8912      1.00000
     36      -2.8415      1.00000
     37      -2.8261      1.00000
     38      -2.8117      1.00000
     39      -2.6577      1.00000
     40      -2.6359      1.00000
     41      -2.5433      1.00000
     42      -2.5041      1.00000
     43      -2.1473      1.00000
     44      -2.0269      1.00000
     45      -1.9847      1.00000
     46      -1.9585      1.00000
     47      -1.6847      1.00000
     48      -1.6730      1.00000
     49      -1.6162      1.00000
     50      -1.5521      1.00000
     51      -1.5369      1.00000
     52      -1.4302      1.00000
     53      -1.3690      1.00000
     54      -1.3386      1.00000
     55      -1.2732      1.00000
     56      -0.9486      1.00000
     57      -0.7905      1.00000
     58      -0.6884      1.00000
     59      -0.6374      1.00000
     60      -0.5900      1.00000
     61      -0.2828      1.00000
     62      -0.1220      1.00000
     63       0.0076      1.00000
     64       0.0667      0.99995
     65       0.2069      0.47754
     66       0.3301      0.00020
     67       0.3885      0.00000
     68       0.6710      0.00000
     69       1.8563      0.00000
     70       2.1935      0.00000
     71       2.2729      0.00000
     72       2.3998      0.00000
     73       3.1214      0.00000
     74       3.2285      0.00000
     75       4.8229      0.00000
     76       4.8697      0.00000
     77       5.1341      0.00000
     78       5.6725      0.00000
     79       6.5473      0.00000
     80       6.6987      0.00000
     81       7.4492      0.00000
     82       7.4563      0.00000
     83       7.5856      0.00000
     84       7.6280      0.00000
     85       7.8016      0.00000
     86       7.9346      0.00000
     87       8.0709      0.00000
     88       8.1447      0.00000
     89       8.5086      0.00000
     90       8.7597      0.00000
     91       9.2757      0.00000
     92       9.4724      0.00000
     93       9.6806      0.00000
     94       9.7166      0.00000
     95       9.8382      0.00000
     96       9.9062      0.00000
     97      10.0609      0.00000
     98      10.2384      0.00000
     99      10.4618      0.00000
    100      10.8251      0.00000
    101      11.0148      0.00000
    102      11.1723      0.00000
    103      11.6331      0.00000
    104      11.7818      0.00000
    105      12.0255      0.00000
    106      12.1520      0.00000
    107      12.4502      0.00000
    108      12.6097      0.00000
    109      12.6912      0.00000
    110      12.7714      0.00000
    111      12.8753      0.00000
    112      13.0303      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.664   0.004  -0.003  -0.008  -0.001  -6.762   0.003  -0.003
  0.004  -6.491   0.002  -0.005  -0.013   0.003  -6.594   0.002
 -0.003   0.002  -6.471   0.004  -0.002  -0.003   0.002  -6.574
 -0.008  -0.005   0.004  -6.496   0.004  -0.008  -0.005   0.004
 -0.001  -0.013  -0.002   0.004  -6.663  -0.001  -0.013  -0.002
 -6.762   0.003  -0.003  -0.008  -0.001  -6.843   0.003  -0.003
  0.003  -6.594   0.002  -0.005  -0.013   0.003  -6.680   0.002
 -0.003   0.002  -6.574   0.004  -0.002  -0.003   0.002  -6.662
 -0.008  -0.005   0.004  -6.599   0.004  -0.008  -0.005   0.004
 -0.001  -0.013  -0.002   0.004  -6.761  -0.001  -0.012  -0.002
  0.000  -0.001  -0.058  -0.002  -0.000   0.000  -0.001  -0.058
 -0.000  -0.002  -0.086  -0.003  -0.001  -0.000  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.002   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.636   0.005   0.003  -0.006   0.001  -6.734   0.005   0.003
  0.005  -6.464   0.003  -0.001  -0.012   0.005  -6.568   0.003
  0.003   0.003  -6.441   0.005   0.001   0.003   0.003  -6.546
 -0.006  -0.001   0.005  -6.465   0.005  -0.006  -0.001   0.005
  0.001  -0.012   0.001   0.005  -6.637   0.001  -0.011   0.001
 -6.734   0.005   0.003  -0.006   0.001  -6.817   0.005   0.003
  0.005  -6.568   0.003  -0.001  -0.011   0.005  -6.655   0.003
  0.003   0.003  -6.546   0.005   0.001   0.003   0.003  -6.634
 -0.006  -0.001   0.005  -6.568   0.005  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.005  -6.736   0.001  -0.011   0.001
  0.001  -0.002  -0.060  -0.004   0.001   0.001  -0.002  -0.059
  0.002  -0.003  -0.088  -0.006   0.001   0.002  -0.003  -0.087
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.006   0.000
 -0.000  -0.000   0.002   0.000   0.000   0.000  -0.000   0.002
  0.001  -0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.590   0.017  -0.076  -0.228   0.002  -1.740  -0.012   0.050   0.039  -0.002  -0.012   0.004   0.000  -0.000  -0.055   0.000
  0.017   4.519   0.050  -0.093  -0.264  -0.010  -2.613  -0.032   0.061   0.078   0.023  -0.008  -0.272  -0.003   0.001   0.019
 -0.076   0.050   4.602   0.101  -0.043   0.054  -0.033  -3.012  -0.066   0.030   1.057  -0.176   0.002  -0.393   0.000   0.000
 -0.228  -0.093   0.101   4.427   0.017   0.054   0.061  -0.064  -2.552  -0.010   0.043  -0.016   0.001  -0.006  -0.273  -0.000
  0.002  -0.264  -0.043   0.017   2.580  -0.002   0.065   0.028  -0.012  -1.733  -0.005   0.002  -0.056  -0.000   0.000   0.003
 -1.740  -0.010   0.054   0.054  -0.002   2.486   0.007  -0.036   0.085   0.001   0.007  -0.001  -0.000  -0.000   0.054  -0.000
 -0.012  -2.613  -0.033   0.061   0.065   0.007   2.584   0.021  -0.041   0.066  -0.011   0.002   0.263   0.002  -0.000  -0.019
  0.050  -0.032  -3.012  -0.064   0.028  -0.036   0.021   3.215   0.043  -0.020  -0.843   0.084  -0.002   0.427  -0.001   0.000
  0.039   0.061  -0.066  -2.552  -0.012   0.085  -0.041   0.043   2.543   0.008  -0.023   0.006  -0.000   0.004   0.263   0.000
 -0.002   0.078   0.030  -0.010  -1.733   0.001   0.066  -0.020   0.008   2.481   0.003  -0.001   0.055   0.000  -0.000  -0.003
 -0.012   0.023   1.057   0.043  -0.005   0.007  -0.011  -0.843  -0.023   0.003   2.414  -0.499   0.000   0.190  -0.000  -0.000
  0.004  -0.008  -0.176  -0.016   0.002  -0.001   0.002   0.084   0.006  -0.001  -0.499   0.126   0.000  -0.074   0.000  -0.000
  0.000  -0.272   0.002   0.001  -0.056  -0.000   0.263  -0.002  -0.000   0.055   0.000   0.000   0.256  -0.000  -0.002  -0.014
 -0.000  -0.003  -0.393  -0.006  -0.000  -0.000   0.002   0.427   0.004   0.000   0.190  -0.074  -0.000   0.161   0.001   0.000
 -0.055   0.001   0.000  -0.273   0.000   0.054  -0.000  -0.001   0.263  -0.000  -0.000   0.000  -0.002   0.001   0.254   0.000
  0.000   0.019   0.000  -0.000   0.003  -0.000  -0.019   0.000   0.000  -0.003  -0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000  -0.000   0.015   0.000   0.000   0.000  -0.000  -0.022  -0.000   0.000  -0.016   0.005   0.000  -0.009  -0.000  -0.000
  0.003  -0.000   0.000   0.020   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.227   0.045   0.142   0.062   0.072  -0.142  -0.028  -0.088  -0.038  -0.049   0.017  -0.004  -0.002  -0.006  -0.005   0.000
  0.045   0.170   0.028   0.091   0.023  -0.031  -0.101  -0.017  -0.058  -0.016   0.000  -0.000  -0.000  -0.000  -0.002   0.000
  0.142   0.028   0.201   0.025   0.092  -0.096  -0.017  -0.115  -0.015  -0.062   0.021   0.002  -0.003  -0.009  -0.005   0.000
  0.062   0.091   0.025   0.272   0.041  -0.042  -0.058  -0.015  -0.165  -0.028  -0.003  -0.000  -0.002   0.001  -0.002   0.000
  0.072   0.023   0.092   0.041   0.149  -0.049  -0.014  -0.057  -0.026  -0.088   0.011  -0.003  -0.001  -0.004  -0.003   0.000
 -0.142  -0.031  -0.096  -0.042  -0.049   0.080   0.018   0.058   0.024   0.033  -0.011   0.002   0.001   0.004   0.003  -0.000
 -0.028  -0.101  -0.017  -0.058  -0.014   0.018   0.052   0.010   0.036   0.009  -0.001   0.001  -0.000   0.000   0.001  -0.000
 -0.088  -0.017  -0.115  -0.015  -0.057   0.058   0.010   0.057   0.009   0.038  -0.014  -0.001   0.002   0.004   0.003  -0.000
 -0.038  -0.058  -0.015  -0.165  -0.026   0.024   0.036   0.009   0.093   0.017   0.000   0.001   0.001  -0.001   0.001  -0.000
 -0.049  -0.016  -0.062  -0.028  -0.088   0.033   0.009   0.038   0.017   0.044  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.017   0.000   0.021  -0.003   0.011  -0.011  -0.001  -0.014   0.000  -0.007  -0.011   0.006  -0.000  -0.003  -0.001  -0.000
 -0.004  -0.000   0.002  -0.000  -0.003   0.002   0.001  -0.001   0.001   0.001   0.006  -0.002   0.000   0.000   0.000   0.000
 -0.002  -0.000  -0.003  -0.002  -0.001   0.001  -0.000   0.002   0.001   0.001  -0.000   0.000  -0.002  -0.000   0.000   0.000
 -0.006  -0.000  -0.009   0.001  -0.004   0.004   0.000   0.004  -0.001   0.003  -0.003   0.000  -0.000  -0.001   0.000  -0.000
 -0.005  -0.002  -0.005  -0.002  -0.003   0.003   0.001   0.003   0.001   0.002  -0.001   0.000   0.000   0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.146         0.146
    CHARGE:  cpu time      0.4034: real time      0.4035
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7272: real time      2.7276
    STRESS:  cpu time      4.4612: real time      4.4617
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1449: real time      0.1449
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   36606.05491 36557.25901-43289.86807    -0.62823    -0.05712    40.18523
  Hartree 38628.02069 38619.77639-37893.40043    -0.32433    -0.03511     6.41676
  E(xc)    -564.24070  -564.45556  -569.60877     0.01500    -0.00662     0.24708
  Local  -77458.97391-77418.40573 78865.43940     1.26004    -0.00752   -35.47552
  n-local    23.17889    23.17439    28.33032     0.18302    -0.04145    -1.11183
  augment   625.05270   626.30977   661.83821    -0.23005     0.06905    -0.72645
  Kinetic  1856.58592  1871.00386  1942.61324    -0.43843     0.10973    -9.52118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.19883   -14.21522    16.46656    -0.16298     0.03097     0.01408
  in kB     -38.70791   -41.68867    48.29112    -0.47797     0.09082     0.04129
  external pressure =      -10.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.144E+00 -.785E-01 0.189E+04   0.105E+00 0.773E-01 -.189E+04   0.348E-01 0.863E-02 -.111E+01   0.968E-05 -.231E-04 -.179E-02
   0.129E+00 -.105E+00 0.189E+04   -.102E+00 0.492E-01 -.189E+04   -.126E-01 0.339E-01 -.110E+01   -.847E-05 0.926E-05 -.181E-02
   -.326E-01 0.171E+00 0.189E+04   -.232E-01 -.123E+00 -.189E+04   0.358E-01 -.356E-01 -.112E+01   0.287E-04 0.569E-06 -.183E-02
   0.707E-01 -.104E-01 0.189E+04   0.217E-01 -.355E-02 -.189E+04   -.423E-01 0.137E-01 -.240E+01   -.277E-04 0.101E-04 -.178E-02
   0.530E+00 -.268E+01 0.135E+03   -.564E+00 0.228E+01 -.135E+03   -.758E-02 0.406E+00 0.103E+00   -.775E-04 -.130E-04 -.238E-02
   -.387E+00 -.776E-01 0.132E+03   0.391E+00 0.710E-01 -.132E+03   -.101E-02 0.145E-01 0.264E+00   0.787E-04 0.365E-04 -.239E-02
   0.206E+01 0.979E+00 0.134E+03   -.168E+01 -.733E+00 -.134E+03   -.386E+00 -.229E+00 -.267E-01   0.441E-04 0.347E-04 -.246E-02
   -.236E+01 0.176E+01 0.136E+03   0.210E+01 -.162E+01 -.136E+03   0.285E+00 -.180E+00 0.143E+00   -.390E-04 -.579E-04 -.238E-02
   0.456E+01 0.675E-01 -.149E+04   -.390E+01 -.670E-01 0.149E+04   -.331E+00 0.132E-01 -.219E+00   0.153E-04 -.919E-05 -.115E-02
   -.488E+01 -.622E+00 -.164E+04   0.487E+01 0.547E+00 0.164E+04   0.120E+00 0.557E-01 0.133E+01   -.215E-04 -.640E-05 -.114E-02
   -.965E+00 -.226E+01 -.164E+04   0.891E+00 0.229E+01 0.164E+04   0.111E+00 0.852E-02 0.152E+01   0.491E-05 -.762E-05 -.116E-02
   0.135E+00 0.277E+01 -.165E+04   -.902E-01 -.274E+01 0.164E+04   0.107E-01 -.627E-01 0.153E+01   0.557E-05 0.226E-04 -.116E-02
   0.335E+02 0.202E-01 -.139E+04   -.711E+02 -.384E-01 0.139E+04   0.351E+02 0.178E-01 0.289E+01   -.764E-04 0.670E-06 0.464E-03
   -.608E+02 -.287E-02 -.275E+03   0.690E+02 0.462E-02 0.282E+03   -.634E+01 0.128E-03 -.659E+01   0.270E-04 -.211E-05 0.145E-03
 -----------------------------------------------------------------------------------------------
   -.286E+02 -.644E-01 0.480E+01   -.142E-13 -.454E-15 0.153E-11   0.286E+02 0.644E-01 -.478E+01   -.365E-04 -.488E-05 -.208E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005070      0.007353     -0.878193
      4.15779      0.80017      8.00000         0.014333     -0.021384     -0.858702
      2.77186      3.20067      8.00000        -0.019927      0.012338     -0.891735
      5.54372      3.20067      8.00000         0.050084     -0.000259     -1.543589
      5.54372      1.60033     10.26321        -0.041751      0.008269      0.294518
      2.77186      1.60033     10.26321         0.003580      0.007986      0.203504
      6.92965      4.00083     10.26321        -0.006330      0.016481      0.379373
      4.15779      4.00083     10.26321         0.016861     -0.040591      0.188788
      0.01685      0.00046     12.55540         0.336327      0.013703      1.282659
      5.54532      4.80000     12.54863         0.112114     -0.018976      0.603817
      6.92939      2.40163     12.54882         0.037881      0.046430      0.615185
      4.15844      2.39996     12.54961         0.055770     -0.032788      0.643546
      8.28776      4.80099     14.53478        -2.444340     -0.000439     -0.351094
      0.65832      0.00003     15.18320         1.890466      0.001878      0.311924
 -----------------------------------------------------------------------------------
    total drift:                               -0.000158      0.000009      0.000052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -79.78305952 eV

  energy  without entropy=      -79.76087073  energy(sigma->0) =      -79.77196513
 d Force = 0.2191368E+00[ 0.135E+00, 0.303E+00]  d Energy = 0.2174895E+00 0.165E-02
 d Force = 0.2265833E+03[ 0.226E+03, 0.227E+03]  d Ewald  = 0.2265578E+03 0.255E-01
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0419: real time      3.0424


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.217490  1 .order   -0.219137   -0.303282   -0.134992
  (g-gl).g = 0.303E+00      g.g   = 0.303E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.303E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.90308  (harmonic =   1.80214) maximal distance =0.11105397
 next E    =   -79.842800   (d E  =  -0.27723)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3303: real time      0.3304
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3335: real time      0.3335
     LOOP+:  cpu time    151.0571: real time    151.0806


--------------------------------------- Ionic step        3  -------------------------------------------




--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.9034: real time      2.9038
     EDDAV:  cpu time      2.2397: real time      2.2400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3305: real time      0.3305
    MIXING:  cpu time      0.1003: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time      5.6643: real time      5.6650

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1665277E-01  (-0.2936777E+01)
 number of electron     127.0000010 magnetization       1.7719370
 augmentation part       37.9389008 magnetization       0.9463359

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.044084 electrons x Angstroem
 Tr[quadrupol]      -640.284836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000322 eV
 added-field ion interaction          0.477004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15630E+00    rms(broyden)= 0.15595E+00
  rms(prec ) = 0.15849E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.59934871
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39150.67634764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.94319274
  PAW double counting   =     11247.33043204   -10942.39440244
  entropy T*S    EENTRO =        -0.02218998
  eigenvalues    EBANDS =      -437.21814437
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.79971220 eV

  energy without entropy =      -79.77752222  energy(sigma->0) =      -79.78861721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0888
    SETDIJ:  cpu time      2.9161: real time      2.9170
     EDDAV:  cpu time      2.3741: real time      2.3743
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3521: real time      0.3521
    MIXING:  cpu time      0.0927: real time      0.0927
    --------------------------------------------
      LOOP:  cpu time      5.8245: real time      5.8257

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.5591083E-01  (-0.6165162E-01)
 number of electron     127.0000010 magnetization       1.7741432
 augmentation part       37.9460519 magnetization       0.9145517

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.024057 electrons x Angstroem
 Tr[quadrupol]      -640.201764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000096 eV
 added-field ion interaction          0.260304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12625E+00    rms(broyden)= 0.12621E+00
  rms(prec ) = 0.14177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.38287450
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39148.52678543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.95294595
  PAW double counting   =     11232.33099751   -10927.30068643
  entropy T*S    EENTRO =        -0.02110917
  eigenvalues    EBANDS =      -439.31225870
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.85562303 eV

  energy without entropy =      -79.83451386  energy(sigma->0) =      -79.84506844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0880
    SETDIJ:  cpu time      2.9057: real time      2.9061
     EDDAV:  cpu time      2.4031: real time      2.4032
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3345: real time      0.3345
    MIXING:  cpu time      0.0933: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time      5.8254: real time      5.8260

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4226129E-01  (-0.1969299E-01)
 number of electron     127.0000010 magnetization       1.7661919
 augmentation part       37.9602399 magnetization       1.0741663

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.069213 electrons x Angstroem
 Tr[quadrupol]      -640.213813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000793 eV
 added-field ion interaction          0.748906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31857E+00    rms(broyden)= 0.31857E+00
  rms(prec ) = 0.40390E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  1.1054  0.1338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.87077939
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39148.60880467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96583289
  PAW double counting   =     11228.16538635   -10923.09890357
  entropy T*S    EENTRO =        -0.03413207
  eigenvalues    EBANDS =      -439.79644140
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.89788432 eV

  energy without entropy =      -79.86375225  energy(sigma->0) =      -79.88081829


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.9041: real time      2.9042
     EDDAV:  cpu time      2.4025: real time      2.4025
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3338
    MIXING:  cpu time      0.0942: real time      0.0942
    --------------------------------------------
      LOOP:  cpu time      5.8248: real time      5.8252

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.4556000E-01  (-0.3452620E-01)
 number of electron     127.0000010 magnetization       1.7566698
 augmentation part       37.9438895 magnetization       0.9328468

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.026953 electrons x Angstroem
 Tr[quadrupol]      -640.179061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000120 eV
 added-field ion interaction          0.291641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10099E+00    rms(broyden)= 0.10099E+00
  rms(prec ) = 0.11369E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  1.5409  0.5387  0.1169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.41418745
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39148.45281672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97804834
  PAW double counting   =     11224.61894984   -10919.50980405
  entropy T*S    EENTRO =        -0.02111337
  eigenvalues    EBANDS =      -439.51817455
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.85232432 eV

  energy without entropy =      -79.83121095  energy(sigma->0) =      -79.84176764


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9030: real time      2.9034
     EDDAV:  cpu time      2.4187: real time      2.4189
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3353: real time      0.3353
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.8728: real time      5.8737

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.4558842E-02  (-0.1710825E-02)
 number of electron     127.0000010 magnetization       1.7524399
 augmentation part       37.9382562 magnetization       0.8910480

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.026796 electrons x Angstroem
 Tr[quadrupol]      -640.172999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000119 eV
 added-field ion interaction          0.289938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71558E-01    rms(broyden)= 0.71558E-01
  rms(prec ) = 0.83656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8339
  2.0337  0.8269  0.1196  0.3554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.41248617
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39148.47693195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.98054269
  PAW double counting   =     11219.39173662   -10914.23168543
  entropy T*S    EENTRO =        -0.02184255
  eigenvalues    EBANDS =      -439.54046978
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84776548 eV

  energy without entropy =      -79.82592293  energy(sigma->0) =      -79.83684421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1195: real time      0.1195
    SETDIJ:  cpu time      2.9016: real time      2.9019
     EDDAV:  cpu time      2.3593: real time      2.3596
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3433: real time      0.3433
    MIXING:  cpu time      0.1062: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time      5.8307: real time      5.8314

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2157055E-02  (-0.4494894E-03)
 number of electron     127.0000010 magnetization       1.7491520
 augmentation part       37.9392699 magnetization       0.9193240

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.026520 electrons x Angstroem
 Tr[quadrupol]      -640.147772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction          0.286953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40214E-01    rms(broyden)= 0.40214E-01
  rms(prec ) = 0.49093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8586
  2.1671  0.8286  0.8286  0.1193  0.3494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.40950335
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39147.81001345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97909489
  PAW double counting   =     11214.82325289   -10909.62957403
  entropy T*S    EENTRO =        -0.02188545
  eigenvalues    EBANDS =      -440.23438538
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84560843 eV

  energy without entropy =      -79.82372298  energy(sigma->0) =      -79.83466570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9017: real time      2.9025
     EDDAV:  cpu time      2.3815: real time      2.3818
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3497: real time      0.3497
    MIXING:  cpu time      0.1076: real time      0.1076
    --------------------------------------------
      LOOP:  cpu time      5.8530: real time      5.8542

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.9171010E-03  (-0.1267972E-03)
 number of electron     127.0000010 magnetization       1.7465310
 augmentation part       37.9420000 magnetization       0.9188409

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.027530 electrons x Angstroem
 Tr[quadrupol]      -640.130862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000126 eV
 added-field ion interaction          0.297890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26989E-01    rms(broyden)= 0.26989E-01
  rms(prec ) = 0.30225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8365
  2.1812  0.9844  0.9844  0.1193  0.3748  0.3748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.42043114
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39147.35870067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97962987
  PAW double counting   =     11213.56073433   -10908.36537145
  entropy T*S    EENTRO =        -0.02206307
  eigenvalues    EBANDS =      -440.69775022
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84469133 eV

  energy without entropy =      -79.82262825  energy(sigma->0) =      -79.83365979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9031: real time      2.9035
     EDDAV:  cpu time      2.3461: real time      2.3465
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1089: real time      0.1089
    --------------------------------------------
      LOOP:  cpu time      5.8043: real time      5.8051

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1998809E-03  (-0.4019351E-04)
 number of electron     127.0000010 magnetization       1.7430473
 augmentation part       37.9421047 magnetization       0.9174738

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.025267 electrons x Angstroem
 Tr[quadrupol]      -640.122589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction          0.273394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19885E-01    rms(broyden)= 0.19884E-01
  rms(prec ) = 0.24954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8848
  2.3593  1.2351  1.2351  0.1193  0.5454  0.3331  0.3668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.39595452
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39147.17824638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97880396
  PAW double counting   =     11212.83279130   -10907.63419885
  entropy T*S    EENTRO =        -0.02219598
  eigenvalues    EBANDS =      -440.85619853
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84489121 eV

  energy without entropy =      -79.82269523  energy(sigma->0) =      -79.83379322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9039: real time      2.9044
     EDDAV:  cpu time      2.3721: real time      2.3724
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1105: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time      5.8300: real time      5.8309

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2285480E-03  (-0.5868300E-04)
 number of electron     127.0000010 magnetization       1.7397898
 augmentation part       37.9426364 magnetization       0.9173784

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.026503 electrons x Angstroem
 Tr[quadrupol]      -640.109971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction          0.286778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83919E-02    rms(broyden)= 0.83917E-02
  rms(prec ) = 0.89516E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9179
  2.4029  1.8141  1.1379  0.1193  0.6050  0.6050  0.3533  0.3055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.40932820
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39146.84790672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97650397
  PAW double counting   =     11212.02917667   -10906.82602145
  entropy T*S    EENTRO =        -0.02243236
  eigenvalues    EBANDS =      -441.20216682
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84511976 eV

  energy without entropy =      -79.82268740  energy(sigma->0) =      -79.83390358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.9025: real time      2.9029
     EDDAV:  cpu time      2.4046: real time      2.4049
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1117: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time      5.8622: real time      5.8632

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.7030722E-03  (-0.1445067E-04)
 number of electron     127.0000010 magnetization       1.7372740
 augmentation part       37.9424175 magnetization       0.9137854

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.024366 electrons x Angstroem
 Tr[quadrupol]      -640.099910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000098 eV
 added-field ion interaction          0.263649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54243E-02    rms(broyden)= 0.54243E-02
  rms(prec ) = 0.66738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9444
  2.5188  1.5843  1.5843  0.9687  0.1193  0.6221  0.4537  0.3469  0.3014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.38621756
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39146.65007846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97443879
  PAW double counting   =     11211.67116178   -10906.46600625
  entropy T*S    EENTRO =        -0.02237701
  eigenvalues    EBANDS =      -441.37757800
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84582283 eV

  energy without entropy =      -79.82344582  energy(sigma->0) =      -79.83463432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.9034: real time      2.9038
     EDDAV:  cpu time      2.4107: real time      2.4109
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3321
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.8618: real time      5.8627

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.5477402E-03  (-0.3164034E-05)
 number of electron     127.0000010 magnetization       1.7361513
 augmentation part       37.9425615 magnetization       0.9131991

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.022768 electrons x Angstroem
 Tr[quadrupol]      -640.088384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000086 eV
 added-field ion interaction          0.246355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50727E-02    rms(broyden)= 0.50727E-02
  rms(prec ) = 0.67148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9348
  2.5620  1.6811  1.6811  1.0001  0.1193  0.6158  0.6158  0.4195  0.3470  0.3062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.36893603
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39146.42875155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97408290
  PAW double counting   =     11211.47819142   -10906.27217047
  entropy T*S    EENTRO =        -0.02240187
  eigenvalues    EBANDS =      -441.58265579
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84637057 eV

  energy without entropy =      -79.82396870  energy(sigma->0) =      -79.83516963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9148: real time      2.9158
     EDDAV:  cpu time      2.4464: real time      2.4467
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3316
    MIXING:  cpu time      0.1156: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time      5.9197: real time      5.9211

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.1798173E-03  (-0.1069291E-05)
 number of electron     127.0000010 magnetization       1.7350291
 augmentation part       37.9425246 magnetization       0.9128766

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.022209 electrons x Angstroem
 Tr[quadrupol]      -640.083107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000082 eV
 added-field ion interaction          0.240305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40007E-02    rms(broyden)= 0.40007E-02
  rms(prec ) = 0.52617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9211
  2.6134  1.7020  1.7020  1.0463  0.7161  0.7161  0.1193  0.4736  0.3047  0.3475
  0.3915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.36288983
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39146.32879152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97335806
  PAW double counting   =     11211.51184981   -10906.30572140
  entropy T*S    EENTRO =        -0.02239664
  eigenvalues    EBANDS =      -441.67613728
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84655039 eV

  energy without entropy =      -79.82415375  energy(sigma->0) =      -79.83535207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9111: real time      2.9114
     EDDAV:  cpu time      2.2762: real time      2.2764
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3343: real time      0.3343
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      5.7511: real time      5.7518

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1200570E-03  (-0.8323610E-06)
 number of electron     127.0000010 magnetization       1.7331651
 augmentation part       37.9425989 magnetization       0.9110806

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.021627 electrons x Angstroem
 Tr[quadrupol]      -640.077690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000077 eV
 added-field ion interaction          0.234013 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27369E-02    rms(broyden)= 0.27369E-02
  rms(prec ) = 0.35717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9364
  2.7647  2.1527  1.3223  1.3223  0.8271  0.1193  0.6435  0.6435  0.4368  0.3039
  0.3571  0.3438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.35660225
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39146.22400150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97268379
  PAW double counting   =     11211.52156211   -10906.31549384
  entropy T*S    EENTRO =        -0.02242053
  eigenvalues    EBANDS =      -441.77400148
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84667044 eV

  energy without entropy =      -79.82424991  energy(sigma->0) =      -79.83546018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9101: real time      2.9105
     EDDAV:  cpu time      2.2977: real time      2.2980
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3328
    MIXING:  cpu time      0.1096: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time      5.7614: real time      5.7621

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1671524E-03  (-0.1029993E-05)
 number of electron     127.0000010 magnetization       1.7307011
 augmentation part       37.9427423 magnetization       0.9093869

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.020324 electrons x Angstroem
 Tr[quadrupol]      -640.067899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000068 eV
 added-field ion interaction          0.219910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14503E-02    rms(broyden)= 0.14502E-02
  rms(prec ) = 0.20885E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9910
  3.2920  2.2723  1.3746  1.3746  0.8725  0.8725  0.1193  0.7222  0.5548  0.4361
  0.3036  0.3440  0.3440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.34250847
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39146.04220804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97193919
  PAW double counting   =     11211.50841555   -10906.30243010
  entropy T*S    EENTRO =        -0.02245300
  eigenvalues    EBANDS =      -441.94100841
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84683759 eV

  energy without entropy =      -79.82438460  energy(sigma->0) =      -79.83561110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1108
    SETDIJ:  cpu time      2.9011: real time      2.9016
     EDDAV:  cpu time      2.3307: real time      2.3309
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3357: real time      0.3359
    MIXING:  cpu time      0.1118: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time      5.7907: real time      5.7917

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1229219E-03  (-0.9427127E-06)
 number of electron     127.0000010 magnetization       1.7294859
 augmentation part       37.9428111 magnetization       0.9090251

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.018491 electrons x Angstroem
 Tr[quadrupol]      -640.054489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction          0.200080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70139E-03    rms(broyden)= 0.70137E-03
  rms(prec ) = 0.10573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0167
  3.5994  2.3863  1.4604  1.4604  0.9771  0.9771  0.1193  0.6401  0.6401  0.5189
  0.4570  0.3041  0.3530  0.3399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.32268983
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.80700322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97101251
  PAW double counting   =     11211.51958847   -10906.31348313
  entropy T*S    EENTRO =        -0.02247007
  eigenvalues    EBANDS =      -442.15569365
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84696052 eV

  energy without entropy =      -79.82449045  energy(sigma->0) =      -79.83572548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0882
    SETDIJ:  cpu time      2.9014: real time      2.9017
     EDDAV:  cpu time      2.1524: real time      2.1526
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3315
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      5.5979: real time      5.5985

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3007281E-04  (-0.1628454E-06)
 number of electron     127.0000010 magnetization       1.7285110
 augmentation part       37.9427903 magnetization       0.9081862

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.017508 electrons x Angstroem
 Tr[quadrupol]      -640.047533

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000051 eV
 added-field ion interaction          0.189442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53507E-03    rms(broyden)= 0.53507E-03
  rms(prec ) = 0.74000E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0515
  4.0587  2.5069  1.5522  1.5522  1.0626  1.0626  0.1193  0.6998  0.6998  0.6026
  0.4560  0.4069  0.3039  0.3488  0.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.31205811
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.69478169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97049390
  PAW double counting   =     11211.56443991   -10906.35841170
  entropy T*S    EENTRO =        -0.02248375
  eigenvalues    EBANDS =      -442.25670411
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84699059 eV

  energy without entropy =      -79.82450684  energy(sigma->0) =      -79.83574871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0882
    SETDIJ:  cpu time      2.9042: real time      2.9045
     EDDAV:  cpu time      2.1273: real time      2.1281
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3392: real time      0.3392
    MIXING:  cpu time      0.1294: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time      5.5889: real time      5.5902

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2002573E-04  (-0.1005370E-06)
 number of electron     127.0000010 magnetization       1.7273208
 augmentation part       37.9427946 magnetization       0.9074125

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016628 electrons x Angstroem
 Tr[quadrupol]      -640.041570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000046 eV
 added-field ion interaction          0.179918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48028E-03    rms(broyden)= 0.48028E-03
  rms(prec ) = 0.66365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0904
  4.7461  2.4923  1.8296  1.3629  1.1205  1.1205  0.8738  0.8738  0.1193  0.6404
  0.5041  0.4400  0.3044  0.3500  0.3448  0.3242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.30253847
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.60631043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.97015323
  PAW double counting   =     11211.59863769   -10906.39269691
  entropy T*S    EENTRO =        -0.02248629
  eigenvalues    EBANDS =      -442.33524512
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84701062 eV

  energy without entropy =      -79.82452433  energy(sigma->0) =      -79.83576747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.9040: real time      2.9044
     EDDAV:  cpu time      2.1450: real time      2.1453
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3327
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      5.6138: real time      5.6148

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1085042E-04  (-0.1114145E-06)
 number of electron     127.0000010 magnetization       1.7263716
 augmentation part       37.9428063 magnetization       0.9065388

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015647 electrons x Angstroem
 Tr[quadrupol]      -640.034641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.169312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29207E-03    rms(broyden)= 0.29206E-03
  rms(prec ) = 0.43364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1936
  5.9157  2.7395  2.2428  1.3170  1.2285  1.2285  1.0989  0.1193  0.8220  0.6560
  0.6560  0.4875  0.4468  0.3040  0.3536  0.3429  0.3328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.29193788
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.50855444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96985717
  PAW double counting   =     11211.61681861   -10906.41087948
  entropy T*S    EENTRO =        -0.02248995
  eigenvalues    EBANDS =      -442.42211000
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84702147 eV

  energy without entropy =      -79.82453151  energy(sigma->0) =      -79.83577649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.8993: real time      2.8997
     EDDAV:  cpu time      2.0765: real time      2.0768
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3451: real time      0.3451
    MIXING:  cpu time      0.1345: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time      5.5685: real time      5.5693

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1988883E-04  (-0.8184912E-07)
 number of electron     127.0000010 magnetization       1.7259928
 augmentation part       37.9428026 magnetization       0.9064422

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014926 electrons x Angstroem
 Tr[quadrupol]      -640.029254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000037 eV
 added-field ion interaction          0.161503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15966E-03    rms(broyden)= 0.15966E-03
  rms(prec ) = 0.19903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2706
  7.2702  2.8574  2.4534  1.4235  1.4235  1.1072  1.1072  0.8443  0.8443  0.1193
  0.6187  0.5389  0.4898  0.4387  0.3040  0.3512  0.3446  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.28413289
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.44455970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96965913
  PAW double counting   =     11211.63902405   -10906.43315319
  entropy T*S    EENTRO =        -0.02249594
  eigenvalues    EBANDS =      -442.47804735
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84704135 eV

  energy without entropy =      -79.82454541  energy(sigma->0) =      -79.83579338


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1134
    SETDIJ:  cpu time      2.9160: real time      2.9165
     EDDAV:  cpu time      1.9998: real time      2.0002
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3385: real time      0.3386
    MIXING:  cpu time      0.1362: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time      5.5047: real time      5.5057

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.6890987E-05  (-0.1679507E-07)
 number of electron     127.0000010 magnetization       1.7258418
 augmentation part       37.9428077 magnetization       0.9063248

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014708 electrons x Angstroem
 Tr[quadrupol]      -640.027334

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.159151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94976E-04    rms(broyden)= 0.94976E-04
  rms(prec ) = 0.11177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3074
  8.0389  2.8365  2.6338  1.5461  1.5461  1.1538  1.1538  0.9130  0.9130  0.1193
  0.6067  0.6067  0.5666  0.4455  0.4318  0.3040  0.3505  0.3425  0.3319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.28178154
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.42688207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96963795
  PAW double counting   =     11211.63198813   -10906.42610212
  entropy T*S    EENTRO =        -0.02249799
  eigenvalues    EBANDS =      -442.49337244
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84704825 eV

  energy without entropy =      -79.82455026  energy(sigma->0) =      -79.83579925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1154: real time      0.1156
    SETDIJ:  cpu time      2.9172: real time      2.9179
     EDDAV:  cpu time      1.9786: real time      1.9790
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1364: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.4810: real time      5.4823

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3254274E-05  (-0.5344053E-08)
 number of electron     127.0000010 magnetization       1.7256870
 augmentation part       37.9428139 magnetization       0.9061815

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014681 electrons x Angstroem
 Tr[quadrupol]      -640.026651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.158850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59647E-04    rms(broyden)= 0.59646E-04
  rms(prec ) = 0.74070E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3371
  8.5021  3.1362  2.5362  1.7077  1.6295  1.2291  1.2291  1.0103  1.0103  0.1193
  0.6990  0.6262  0.6262  0.4909  0.4461  0.4137  0.3040  0.3507  0.3427  0.3323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.28148139
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.42707392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96969030
  PAW double counting   =     11211.62001098   -10906.41410485
  entropy T*S    EENTRO =        -0.02249710
  eigenvalues    EBANDS =      -442.49295705
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84705150 eV

  energy without entropy =      -79.82455440  energy(sigma->0) =      -79.83580295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9024: real time      2.9029
     EDDAV:  cpu time      1.9457: real time      1.9459
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3329
    MIXING:  cpu time      0.1376: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      5.4299: real time      5.4308

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2577443E-05  (-0.5134316E-08)
 number of electron     127.0000010 magnetization       1.7255734
 augmentation part       37.9428125 magnetization       0.9061153

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014665 electrons x Angstroem
 Tr[quadrupol]      -640.025834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.158676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47315E-04    rms(broyden)= 0.47313E-04
  rms(prec ) = 0.59918E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3492
  8.5813  3.2665  2.5414  2.0608  1.7788  1.2352  1.2352  1.0522  1.0522  0.1193
  0.8204  0.7214  0.6041  0.6041  0.4769  0.4419  0.4113  0.3040  0.3511  0.3428
  0.3326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.28130724
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.42745443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96973267
  PAW double counting   =     11211.61594672   -10906.41005336
  entropy T*S    EENTRO =        -0.02249780
  eigenvalues    EBANDS =      -442.49243387
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84705408 eV

  energy without entropy =      -79.82455628  energy(sigma->0) =      -79.83580518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.9053: real time      2.9063
     EDDAV:  cpu time      1.9400: real time      1.9404
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9460: real time      4.9473

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.8542120E-06  (-0.2769879E-08)
 number of electron     127.0000010 magnetization       1.7255734
 augmentation part       37.9428125 magnetization       0.9061153

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014701 electrons x Angstroem
 Tr[quadrupol]      -640.025215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.159068 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.28169858
  Ewald energy   TEWEN  =     29669.42042591
  -Hartree energ DENC   =    -39145.42846584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.96977114
  PAW double counting   =     11211.61098020   -10906.40508130
  entropy T*S    EENTRO =        -0.02249803
  eigenvalues    EBANDS =      -442.49185842
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.84705493 eV

  energy without entropy =      -79.82455690  energy(sigma->0) =      -79.83580591


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7085       2 -73.7110       3 -73.7134       4 -73.7257       5 -74.0625
       6 -73.9258       7 -74.0636       8 -74.0474       9 -74.6159      10 -73.6568
      11 -73.6569      12 -73.6537      13 -74.9474      14 -39.9557
 
 
 
 E-fermi :   0.1442     XC(G=0):  -5.5898     alpha+bet : -5.6899

 val. band max:        0.1430106961   @ k =   0.5000   0.0000   0.0000
 cond. band min:       0.2027430709   @ k =   0.5000   0.0000   0.0000
 fundamental gap:      0.0597323748
 Fermi energy:         0.1441963604

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9895      1.00000
      2      -9.2780      1.00000
      3      -7.6511      1.00000
      4      -7.1808      1.00000
      5      -7.0753      1.00000
      6      -6.6460      1.00000
      7      -6.6370      1.00000
      8      -6.5783      1.00000
      9      -6.4404      1.00000
     10      -6.4375      1.00000
     11      -6.3579      1.00000
     12      -5.9362      1.00000
     13      -5.9325      1.00000
     14      -5.8953      1.00000
     15      -5.8806      1.00000
     16      -5.8770      1.00000
     17      -5.7905      1.00000
     18      -4.5509      1.00000
     19      -4.5275      1.00000
     20      -4.2087      1.00000
     21      -3.9514      1.00000
     22      -3.9194      1.00000
     23      -3.8761      1.00000
     24      -3.6891      1.00000
     25      -3.6522      1.00000
     26      -3.6520      1.00000
     27      -3.3812      1.00000
     28      -3.3790      1.00000
     29      -3.2689      1.00000
     30      -3.2002      1.00000
     31      -3.1977      1.00000
     32      -3.0663      1.00000
     33      -3.0354      1.00000
     34      -2.9557      1.00000
     35      -2.8493      1.00000
     36      -2.4154      1.00000
     37      -2.3258      1.00000
     38      -2.2273      1.00000
     39      -1.9699      1.00000
     40      -1.5447      1.00000
     41      -1.4774      1.00000
     42      -1.4305      1.00000
     43      -1.4281      1.00000
     44      -1.3994      1.00000
     45      -1.3282      1.00000
     46      -1.1579      1.00000
     47      -0.8977      1.00000
     48      -0.8040      1.00000
     49      -0.6983      1.00000
     50      -0.5408      1.00000
     51      -0.2804      1.00000
     52      -0.2388      1.00000
     53      -0.1834      1.00000
     54      -0.1245      1.00000
     55      -0.1190      1.00000
     56      -0.0703      1.00000
     57      -0.0627      1.00000
     58       0.0748      0.97516
     59       0.0793      0.96675
     60       0.0853      0.95200
     61       0.2472      0.00178
     62       0.2506      0.00131
     63       0.2789      0.00007
     64       0.3971      0.00000
     65       0.4199      0.00000
     66       0.4209      0.00000
     67       0.4565      0.00000
     68       1.0052      0.00000
     69       1.1754      0.00000
     70       1.2857      0.00000
     71       1.5998      0.00000
     72       2.8157      0.00000
     73       2.8306      0.00000
     74       2.8433      0.00000
     75       2.8470      0.00000
     76       2.8851      0.00000
     77       2.9026      0.00000
     78       5.2162      0.00000
     79       5.6787      0.00000
     80       5.9187      0.00000
     81       5.9433      0.00000
     82       6.0062      0.00000
     83       6.1195      0.00000
     84       6.1368      0.00000
     85       6.5102      0.00000
     86       6.6665      0.00000
     87       7.0291      0.00000
     88       7.0397      0.00000
     89       7.8924      0.00000
     90       8.0808      0.00000
     91       8.7450      0.00000
     92       9.5379      0.00000
     93       9.6926      0.00000
     94       9.9705      0.00000
     95      10.3997      0.00000
     96      10.8305      0.00000
     97      10.9278      0.00000
     98      11.0480      0.00000
     99      11.0861      0.00000
    100      11.1107      0.00000
    101      11.1602      0.00000
    102      11.1928      0.00000
    103      11.2791      0.00000
    104      11.3676      0.00000
    105      12.0303      0.00000
    106      12.0450      0.00000
    107      12.1012      0.00000
    108      12.1976      0.00000
    109      12.5131      0.00000
    110      12.5441      0.00000
    111      12.6574      0.00000
    112      12.7564      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9884      1.00000
      2      -7.6339      1.00000
      3      -7.4194      1.00000
      4      -7.0240      1.00000
      5      -6.1479      1.00000
      6      -6.0840      1.00000
      7      -5.7299      1.00000
      8      -5.6673      1.00000
      9      -5.6483      1.00000
     10      -5.5863      1.00000
     11      -5.5020      1.00000
     12      -5.4882      1.00000
     13      -5.0765      1.00000
     14      -5.0589      1.00000
     15      -4.8400      1.00000
     16      -4.7746      1.00000
     17      -4.7346      1.00000
     18      -4.6866      1.00000
     19      -4.3839      1.00000
     20      -4.3425      1.00000
     21      -4.2627      1.00000
     22      -4.2382      1.00000
     23      -4.2116      1.00000
     24      -4.1499      1.00000
     25      -3.9913      1.00000
     26      -3.6979      1.00000
     27      -3.6079      1.00000
     28      -3.5575      1.00000
     29      -3.4965      1.00000
     30      -3.3763      1.00000
     31      -3.3379      1.00000
     32      -3.3042      1.00000
     33      -3.1763      1.00000
     34      -3.0329      1.00000
     35      -2.9959      1.00000
     36      -2.9440      1.00000
     37      -2.9337      1.00000
     38      -2.9206      1.00000
     39      -2.8083      1.00000
     40      -2.7311      1.00000
     41      -2.6554      1.00000
     42      -2.6518      1.00000
     43      -2.2514      1.00000
     44      -2.2076      1.00000
     45      -2.1826      1.00000
     46      -1.9638      1.00000
     47      -1.8278      1.00000
     48      -1.7833      1.00000
     49      -1.7568      1.00000
     50      -1.7109      1.00000
     51      -1.6411      1.00000
     52      -1.5803      1.00000
     53      -1.5400      1.00000
     54      -1.4584      1.00000
     55      -1.3974      1.00000
     56      -1.2647      1.00000
     57      -0.8915      1.00000
     58      -0.8325      1.00000
     59      -0.8220      1.00000
     60      -0.6547      1.00000
     61      -0.4409      1.00000
     62      -0.3766      1.00000
     63      -0.1359      1.00000
     64      -0.0515      1.00000
     65       0.0068      0.99995
     66       0.1155      0.79175
     67       0.2027      0.04887
     68       0.5220      0.00000
     69       1.6949      0.00000
     70       2.0505      0.00000
     71       2.1457      0.00000
     72       2.2936      0.00000
     73       3.0505      0.00000
     74       3.1008      0.00000
     75       4.7173      0.00000
     76       4.8185      0.00000
     77       5.0073      0.00000
     78       5.6216      0.00000
     79       6.4711      0.00000
     80       6.8449      0.00000
     81       7.3521      0.00000
     82       7.4507      0.00000
     83       7.5143      0.00000
     84       7.5506      0.00000
     85       7.8670      0.00000
     86       7.9678      0.00000
     87       8.0086      0.00000
     88       8.0587      0.00000
     89       8.4050      0.00000
     90       8.6852      0.00000
     91       9.3478      0.00000
     92       9.4791      0.00000
     93       9.5560      0.00000
     94       9.6919      0.00000
     95       9.8172      0.00000
     96       9.8875      0.00000
     97      10.0062      0.00000
     98      10.2010      0.00000
     99      10.4775      0.00000
    100      10.7456      0.00000
    101      11.0232      0.00000
    102      11.1204      0.00000
    103      11.6015      0.00000
    104      11.6511      0.00000
    105      11.9783      0.00000
    106      12.1901      0.00000
    107      12.4029      0.00000
    108      12.5659      0.00000
    109      12.6144      0.00000
    110      12.7456      0.00000
    111      12.8452      0.00000
    112      12.9613      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9884      1.00000
      2      -7.6471      1.00000
      3      -7.4188      1.00000
      4      -7.0016      1.00000
      5      -6.1456      1.00000
      6      -6.1104      1.00000
      7      -5.7217      1.00000
      8      -5.6668      1.00000
      9      -5.6405      1.00000
     10      -5.5794      1.00000
     11      -5.4884      1.00000
     12      -5.4656      1.00000
     13      -5.0851      1.00000
     14      -5.0590      1.00000
     15      -4.9241      1.00000
     16      -4.7938      1.00000
     17      -4.7347      1.00000
     18      -4.6880      1.00000
     19      -4.4348      1.00000
     20      -4.3417      1.00000
     21      -4.2759      1.00000
     22      -4.2445      1.00000
     23      -4.2059      1.00000
     24      -4.1629      1.00000
     25      -3.7727      1.00000
     26      -3.7231      1.00000
     27      -3.6200      1.00000
     28      -3.5702      1.00000
     29      -3.5024      1.00000
     30      -3.3593      1.00000
     31      -3.3303      1.00000
     32      -3.2967      1.00000
     33      -3.1711      1.00000
     34      -3.0282      1.00000
     35      -2.9912      1.00000
     36      -2.9498      1.00000
     37      -2.9378      1.00000
     38      -2.9130      1.00000
     39      -2.7726      1.00000
     40      -2.7368      1.00000
     41      -2.6521      1.00000
     42      -2.6425      1.00000
     43      -2.3708      1.00000
     44      -2.2175      1.00000
     45      -2.1858      1.00000
     46      -1.9516      1.00000
     47      -1.8256      1.00000
     48      -1.7815      1.00000
     49      -1.7502      1.00000
     50      -1.6969      1.00000
     51      -1.6385      1.00000
     52      -1.5761      1.00000
     53      -1.5262      1.00000
     54      -1.4605      1.00000
     55      -1.4255      1.00000
     56      -1.2699      1.00000
     57      -0.9052      1.00000
     58      -0.8319      1.00000
     59      -0.8082      1.00000
     60      -0.6353      1.00000
     61      -0.4521      1.00000
     62      -0.3649      1.00000
     63      -0.1351      1.00000
     64      -0.0481      1.00000
     65       0.0065      0.99995
     66       0.1024      0.88122
     67       0.2098      0.03166
     68       0.5144      0.00000
     69       1.6900      0.00000
     70       2.0471      0.00000
     71       2.1476      0.00000
     72       2.2887      0.00000
     73       3.0468      0.00000
     74       3.1054      0.00000
     75       4.6791      0.00000
     76       4.8359      0.00000
     77       5.0087      0.00000
     78       5.6386      0.00000
     79       6.4802      0.00000
     80       6.8435      0.00000
     81       7.3517      0.00000
     82       7.4580      0.00000
     83       7.5185      0.00000
     84       7.5270      0.00000
     85       7.8678      0.00000
     86       7.9901      0.00000
     87       8.0095      0.00000
     88       8.0426      0.00000
     89       8.4361      0.00000
     90       8.6449      0.00000
     91       9.2979      0.00000
     92       9.4572      0.00000
     93       9.6874      0.00000
     94       9.7027      0.00000
     95       9.8023      0.00000
     96       9.9057      0.00000
     97      10.0202      0.00000
     98      10.1518      0.00000
     99      10.4558      0.00000
    100      10.7283      0.00000
    101      11.0284      0.00000
    102      11.1106      0.00000
    103      11.5236      0.00000
    104      11.6858      0.00000
    105      12.0145      0.00000
    106      12.1644      0.00000
    107      12.4957      0.00000
    108      12.5642      0.00000
    109      12.7441      0.00000
    110      12.7509      0.00000
    111      12.8188      0.00000
    112      12.9319      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9885      1.00000
      2      -7.6400      1.00000
      3      -7.4176      1.00000
      4      -7.0117      1.00000
      5      -6.1518      1.00000
      6      -6.1009      1.00000
      7      -5.7289      1.00000
      8      -5.6708      1.00000
      9      -5.6390      1.00000
     10      -5.5811      1.00000
     11      -5.5026      1.00000
     12      -5.4686      1.00000
     13      -5.0829      1.00000
     14      -5.0477      1.00000
     15      -4.8802      1.00000
     16      -4.7963      1.00000
     17      -4.7357      1.00000
     18      -4.6870      1.00000
     19      -4.4166      1.00000
     20      -4.3314      1.00000
     21      -4.2614      1.00000
     22      -4.2467      1.00000
     23      -4.1713      1.00000
     24      -4.1609      1.00000
     25      -3.8902      1.00000
     26      -3.7590      1.00000
     27      -3.5679      1.00000
     28      -3.5430      1.00000
     29      -3.5349      1.00000
     30      -3.3710      1.00000
     31      -3.3291      1.00000
     32      -3.3019      1.00000
     33      -3.1700      1.00000
     34      -3.0290      1.00000
     35      -2.9901      1.00000
     36      -2.9564      1.00000
     37      -2.9359      1.00000
     38      -2.9193      1.00000
     39      -2.7802      1.00000
     40      -2.7346      1.00000
     41      -2.6534      1.00000
     42      -2.6504      1.00000
     43      -2.3223      1.00000
     44      -2.2045      1.00000
     45      -2.1807      1.00000
     46      -2.1114      1.00000
     47      -1.8252      1.00000
     48      -1.7761      1.00000
     49      -1.7505      1.00000
     50      -1.7151      1.00000
     51      -1.6420      1.00000
     52      -1.5736      1.00000
     53      -1.4805      1.00000
     54      -1.4574      1.00000
     55      -1.4082      1.00000
     56      -1.0649      1.00000
     57      -0.9556      1.00000
     58      -0.8316      1.00000
     59      -0.8185      1.00000
     60      -0.7775      1.00000
     61      -0.4147      1.00000
     62      -0.2754      1.00000
     63      -0.1350      1.00000
     64      -0.0914      1.00000
     65       0.0062      0.99995
     66       0.1187      0.76418
     67       0.2078      0.03612
     68       0.5203      0.00000
     69       1.7180      0.00000
     70       2.0431      0.00000
     71       2.1379      0.00000
     72       2.2609      0.00000
     73       3.0171      0.00000
     74       3.1119      0.00000
     75       4.7245      0.00000
     76       4.7789      0.00000
     77       5.0058      0.00000
     78       5.6188      0.00000
     79       6.5782      0.00000
     80       6.7508      0.00000
     81       7.4177      0.00000
     82       7.4305      0.00000
     83       7.4880      0.00000
     84       7.5317      0.00000
     85       7.8272      0.00000
     86       7.9557      0.00000
     87       8.0045      0.00000
     88       8.0589      0.00000
     89       8.4223      0.00000
     90       8.7359      0.00000
     91       9.2948      0.00000
     92       9.4485      0.00000
     93       9.6365      0.00000
     94       9.7311      0.00000
     95       9.8065      0.00000
     96       9.8619      0.00000
     97      10.0314      0.00000
     98      10.2639      0.00000
     99      10.4554      0.00000
    100      10.7434      0.00000
    101      11.0559      0.00000
    102      11.1930      0.00000
    103      11.5586      0.00000
    104      11.7265      0.00000
    105      12.0425      0.00000
    106      12.1037      0.00000
    107      12.4455      0.00000
    108      12.5807      0.00000
    109      12.6488      0.00000
    110      12.7497      0.00000
    111      12.8565      0.00000
    112      12.9652      0.00000
 Fermi energy:         0.1441963604

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9761      1.00000
      2      -9.2547      1.00000
      3      -7.6392      1.00000
      4      -7.1523      1.00000
      5      -7.0133      1.00000
      6      -6.5324      1.00000
      7      -6.5203      1.00000
      8      -6.4757      1.00000
      9      -6.3906      1.00000
     10      -6.3881      1.00000
     11      -6.3046      1.00000
     12      -5.8992      1.00000
     13      -5.8960      1.00000
     14      -5.8481      1.00000
     15      -5.7975      1.00000
     16      -5.7874      1.00000
     17      -5.7060      1.00000
     18      -4.5140      1.00000
     19      -4.4910      1.00000
     20      -4.1524      1.00000
     21      -3.8696      1.00000
     22      -3.8314      1.00000
     23      -3.7777      1.00000
     24      -3.5762      1.00000
     25      -3.4896      1.00000
     26      -3.4874      1.00000
     27      -3.3040      1.00000
     28      -3.2977      1.00000
     29      -3.2071      1.00000
     30      -3.1445      1.00000
     31      -3.1416      1.00000
     32      -2.9545      1.00000
     33      -2.9439      1.00000
     34      -2.8689      1.00000
     35      -2.7915      1.00000
     36      -2.3728      1.00000
     37      -2.2904      1.00000
     38      -2.1829      1.00000
     39      -1.9001      1.00000
     40      -1.4782      1.00000
     41      -1.4056      1.00000
     42      -1.3506      1.00000
     43      -1.3208      1.00000
     44      -1.3175      1.00000
     45      -1.2108      1.00000
     46      -1.0772      1.00000
     47      -0.8252      1.00000
     48      -0.7372      1.00000
     49      -0.6436      1.00000
     50      -0.4821      1.00000
     51      -0.1834      1.00000
     52      -0.1465      1.00000
     53      -0.0933      1.00000
     54      -0.0472      1.00000
     55      -0.0425      1.00000
     56       0.0530      0.99505
     57       0.0570      0.99318
     58       0.2411      0.00305
     59       0.2429      0.00262
     60       0.2674      0.00025
     61       0.3406      0.00000
     62       0.3644      0.00000
     63       0.3673      0.00000
     64       0.4491      0.00000
     65       0.5343      0.00000
     66       0.5377      0.00000
     67       0.5399      0.00000
     68       1.0221      0.00000
     69       1.1857      0.00000
     70       1.2989      0.00000
     71       1.6226      0.00000
     72       2.8707      0.00000
     73       2.8780      0.00000
     74       2.8962      0.00000
     75       2.9255      0.00000
     76       2.9454      0.00000
     77       2.9723      0.00000
     78       5.2122      0.00000
     79       5.6960      0.00000
     80       5.9623      0.00000
     81       5.9890      0.00000
     82       6.0752      0.00000
     83       6.1567      0.00000
     84       6.1731      0.00000
     85       6.5032      0.00000
     86       6.7461      0.00000
     87       7.1024      0.00000
     88       7.1135      0.00000
     89       7.9324      0.00000
     90       8.0818      0.00000
     91       8.7748      0.00000
     92       9.5516      0.00000
     93       9.7089      0.00000
     94       9.9847      0.00000
     95      10.4303      0.00000
     96      10.8525      0.00000
     97      10.9505      0.00000
     98      11.0663      0.00000
     99      11.0949      0.00000
    100      11.1226      0.00000
    101      11.1676      0.00000
    102      11.2004      0.00000
    103      11.2825      0.00000
    104      11.3712      0.00000
    105      12.0208      0.00000
    106      12.0407      0.00000
    107      12.0935      0.00000
    108      12.2075      0.00000
    109      12.5115      0.00000
    110      12.5541      0.00000
    111      12.6488      0.00000
    112      12.7792      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9749      1.00000
      2      -7.6123      1.00000
      3      -7.3863      1.00000
      4      -7.0030      1.00000
      5      -6.1153      1.00000
      6      -6.0459      1.00000
      7      -5.6627      1.00000
      8      -5.6042      1.00000
      9      -5.5736      1.00000
     10      -5.5183      1.00000
     11      -5.4351      1.00000
     12      -5.4093      1.00000
     13      -4.9569      1.00000
     14      -4.9133      1.00000
     15      -4.7608      1.00000
     16      -4.7073      1.00000
     17      -4.6792      1.00000
     18      -4.6201      1.00000
     19      -4.3281      1.00000
     20      -4.2607      1.00000
     21      -4.1700      1.00000
     22      -4.1431      1.00000
     23      -4.1351      1.00000
     24      -4.0613      1.00000
     25      -3.9177      1.00000
     26      -3.6337      1.00000
     27      -3.5512      1.00000
     28      -3.4953      1.00000
     29      -3.4392      1.00000
     30      -3.3249      1.00000
     31      -3.2720      1.00000
     32      -3.2387      1.00000
     33      -3.1249      1.00000
     34      -2.9707      1.00000
     35      -2.9365      1.00000
     36      -2.8843      1.00000
     37      -2.8707      1.00000
     38      -2.8587      1.00000
     39      -2.7371      1.00000
     40      -2.6399      1.00000
     41      -2.5895      1.00000
     42      -2.5183      1.00000
     43      -2.1777      1.00000
     44      -2.0840      1.00000
     45      -2.0149      1.00000
     46      -1.8939      1.00000
     47      -1.7428      1.00000
     48      -1.7310      1.00000
     49      -1.6789      1.00000
     50      -1.5989      1.00000
     51      -1.5809      1.00000
     52      -1.4992      1.00000
     53      -1.4622      1.00000
     54      -1.3841      1.00000
     55      -1.3160      1.00000
     56      -1.1822      1.00000
     57      -0.7976      1.00000
     58      -0.7383      1.00000
     59      -0.6960      1.00000
     60      -0.5655      1.00000
     61      -0.3700      1.00000
     62      -0.2907      1.00000
     63      -0.0545      1.00000
     64       0.0332      0.99915
     65       0.1430      0.51338
     66       0.2679      0.00023
     67       0.3253      0.00000
     68       0.6128      0.00000
     69       1.7616      0.00000
     70       2.1622      0.00000
     71       2.2339      0.00000
     72       2.3623      0.00000
     73       3.0941      0.00000
     74       3.1512      0.00000
     75       4.7494      0.00000
     76       4.8674      0.00000
     77       5.0596      0.00000
     78       5.6650      0.00000
     79       6.4784      0.00000
     80       6.8485      0.00000
     81       7.3710      0.00000
     82       7.4855      0.00000
     83       7.5477      0.00000
     84       7.6001      0.00000
     85       7.8554      0.00000
     86       7.9715      0.00000
     87       8.0359      0.00000
     88       8.0939      0.00000
     89       8.4422      0.00000
     90       8.7082      0.00000
     91       9.3632      0.00000
     92       9.4989      0.00000
     93       9.5682      0.00000
     94       9.7028      0.00000
     95       9.8341      0.00000
     96       9.9006      0.00000
     97      10.0173      0.00000
     98      10.2073      0.00000
     99      10.4878      0.00000
    100      10.7725      0.00000
    101      11.0113      0.00000
    102      11.1139      0.00000
    103      11.6229      0.00000
    104      11.6708      0.00000
    105      12.0026      0.00000
    106      12.2194      0.00000
    107      12.4147      0.00000
    108      12.5731      0.00000
    109      12.6289      0.00000
    110      12.7551      0.00000
    111      12.8608      0.00000
    112      12.9875      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9750      1.00000
      2      -7.6251      1.00000
      3      -7.3855      1.00000
      4      -6.9809      1.00000
      5      -6.1110      1.00000
      6      -6.0728      1.00000
      7      -5.6517      1.00000
      8      -5.6143      1.00000
      9      -5.5552      1.00000
     10      -5.5121      1.00000
     11      -5.4137      1.00000
     12      -5.3941      1.00000
     13      -4.9721      1.00000
     14      -4.9138      1.00000
     15      -4.8414      1.00000
     16      -4.7300      1.00000
     17      -4.6811      1.00000
     18      -4.6249      1.00000
     19      -4.3535      1.00000
     20      -4.2886      1.00000
     21      -4.1769      1.00000
     22      -4.1555      1.00000
     23      -4.1129      1.00000
     24      -4.0673      1.00000
     25      -3.7031      1.00000
     26      -3.6655      1.00000
     27      -3.5754      1.00000
     28      -3.5018      1.00000
     29      -3.4417      1.00000
     30      -3.3034      1.00000
     31      -3.2648      1.00000
     32      -3.2298      1.00000
     33      -3.1221      1.00000
     34      -2.9665      1.00000
     35      -2.9351      1.00000
     36      -2.8890      1.00000
     37      -2.8731      1.00000
     38      -2.8520      1.00000
     39      -2.6975      1.00000
     40      -2.6459      1.00000
     41      -2.5766      1.00000
     42      -2.5167      1.00000
     43      -2.3193      1.00000
     44      -2.0821      1.00000
     45      -2.0167      1.00000
     46      -1.8833      1.00000
     47      -1.7345      1.00000
     48      -1.7290      1.00000
     49      -1.6666      1.00000
     50      -1.5960      1.00000
     51      -1.5780      1.00000
     52      -1.4875      1.00000
     53      -1.4503      1.00000
     54      -1.3873      1.00000
     55      -1.3495      1.00000
     56      -1.1893      1.00000
     57      -0.8109      1.00000
     58      -0.7387      1.00000
     59      -0.6757      1.00000
     60      -0.5521      1.00000
     61      -0.3796      1.00000
     62      -0.2782      1.00000
     63      -0.0568      1.00000
     64       0.0376      0.99872
     65       0.1423      0.52187
     66       0.2637      0.00036
     67       0.3285      0.00000
     68       0.6019      0.00000
     69       1.7597      0.00000
     70       2.1608      0.00000
     71       2.2341      0.00000
     72       2.3585      0.00000
     73       3.0897      0.00000
     74       3.1572      0.00000
     75       4.7145      0.00000
     76       4.8834      0.00000
     77       5.0597      0.00000
     78       5.6805      0.00000
     79       6.4897      0.00000
     80       6.8463      0.00000
     81       7.3707      0.00000
     82       7.4975      0.00000
     83       7.5486      0.00000
     84       7.5733      0.00000
     85       7.8582      0.00000
     86       7.9930      0.00000
     87       8.0356      0.00000
     88       8.0791      0.00000
     89       8.4730      0.00000
     90       8.6680      0.00000
     91       9.3172      0.00000
     92       9.4740      0.00000
     93       9.6937      0.00000
     94       9.7232      0.00000
     95       9.8177      0.00000
     96       9.9136      0.00000
     97      10.0306      0.00000
     98      10.1628      0.00000
     99      10.4672      0.00000
    100      10.7547      0.00000
    101      11.0130      0.00000
    102      11.1060      0.00000
    103      11.5443      0.00000
    104      11.7060      0.00000
    105      12.0395      0.00000
    106      12.1920      0.00000
    107      12.5093      0.00000
    108      12.5738      0.00000
    109      12.7524      0.00000
    110      12.7624      0.00000
    111      12.8356      0.00000
    112      12.9554      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9750      1.00000
      2      -7.6183      1.00000
      3      -7.3845      1.00000
      4      -6.9907      1.00000
      5      -6.1185      1.00000
      6      -6.0637      1.00000
      7      -5.6650      1.00000
      8      -5.6031      1.00000
      9      -5.5650      1.00000
     10      -5.5143      1.00000
     11      -5.4318      1.00000
     12      -5.3942      1.00000
     13      -4.9594      1.00000
     14      -4.9073      1.00000
     15      -4.7962      1.00000
     16      -4.7356      1.00000
     17      -4.6806      1.00000
     18      -4.6230      1.00000
     19      -4.3490      1.00000
     20      -4.2412      1.00000
     21      -4.1886      1.00000
     22      -4.1371      1.00000
     23      -4.1111      1.00000
     24      -4.0492      1.00000
     25      -3.8369      1.00000
     26      -3.6907      1.00000
     27      -3.5178      1.00000
     28      -3.4877      1.00000
     29      -3.4648      1.00000
     30      -3.3167      1.00000
     31      -3.2644      1.00000
     32      -3.2338      1.00000
     33      -3.1200      1.00000
     34      -2.9665      1.00000
     35      -2.9321      1.00000
     36      -2.8948      1.00000
     37      -2.8724      1.00000
     38      -2.8576      1.00000
     39      -2.7065      1.00000
     40      -2.6444      1.00000
     41      -2.5876      1.00000
     42      -2.5164      1.00000
     43      -2.2780      1.00000
     44      -2.0700      1.00000
     45      -2.0292      1.00000
     46      -2.0049      1.00000
     47      -1.7362      1.00000
     48      -1.7212      1.00000
     49      -1.6770      1.00000
     50      -1.6049      1.00000
     51      -1.5810      1.00000
     52      -1.4812      1.00000
     53      -1.4045      1.00000
     54      -1.3837      1.00000
     55      -1.3338      1.00000
     56      -0.9930      1.00000
     57      -0.8558      1.00000
     58      -0.7396      1.00000
     59      -0.7108      1.00000
     60      -0.6617      1.00000
     61      -0.3426      1.00000
     62      -0.1985      1.00000
     63      -0.0545      1.00000
     64       0.0002      0.99998
     65       0.1423      0.52122
     66       0.2681      0.00023
     67       0.3282      0.00000
     68       0.6093      0.00000
     69       1.7853      0.00000
     70       2.1497      0.00000
     71       2.2257      0.00000
     72       2.3336      0.00000
     73       3.0609      0.00000
     74       3.1618      0.00000
     75       4.7679      0.00000
     76       4.8146      0.00000
     77       5.0581      0.00000
     78       5.6641      0.00000
     79       6.5874      0.00000
     80       6.7536      0.00000
     81       7.4393      0.00000
     82       7.4423      0.00000
     83       7.5433      0.00000
     84       7.5803      0.00000
     85       7.8204      0.00000
     86       7.9511      0.00000
     87       8.0338      0.00000
     88       8.0949      0.00000
     89       8.4586      0.00000
     90       8.7606      0.00000
     91       9.3090      0.00000
     92       9.4667      0.00000
     93       9.6566      0.00000
     94       9.7343      0.00000
     95       9.8225      0.00000
     96       9.8774      0.00000
     97      10.0448      0.00000
     98      10.2684      0.00000
     99      10.4626      0.00000
    100      10.7688      0.00000
    101      11.0472      0.00000
    102      11.1886      0.00000
    103      11.5806      0.00000
    104      11.7448      0.00000
    105      12.0635      0.00000
    106      12.1317      0.00000
    107      12.4597      0.00000
    108      12.5887      0.00000
    109      12.6661      0.00000
    110      12.7575      0.00000
    111      12.8725      0.00000
    112      12.9900      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.684   0.004  -0.003  -0.008  -0.001  -6.781   0.004  -0.003
  0.004  -6.511   0.002  -0.005  -0.013   0.004  -6.613   0.002
 -0.003   0.002  -6.492   0.004  -0.002  -0.003   0.002  -6.594
 -0.008  -0.005   0.004  -6.516   0.004  -0.008  -0.005   0.004
 -0.001  -0.013  -0.002   0.004  -6.682  -0.001  -0.012  -0.002
 -6.781   0.004  -0.003  -0.008  -0.001  -6.862   0.004  -0.003
  0.004  -6.613   0.002  -0.005  -0.012   0.004  -6.699   0.002
 -0.003   0.002  -6.594   0.004  -0.002  -0.003   0.002  -6.681
 -0.008  -0.005   0.004  -6.618   0.004  -0.008  -0.005   0.004
 -0.001  -0.012  -0.002   0.004  -6.780  -0.001  -0.012  -0.002
 -0.000  -0.001  -0.058  -0.002  -0.000  -0.000  -0.001  -0.057
 -0.000  -0.002  -0.086  -0.003  -0.001  -0.000  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.002   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.657   0.005   0.002  -0.006   0.001  -6.755   0.005   0.002
  0.005  -6.486   0.003  -0.000  -0.012   0.005  -6.588   0.003
  0.002   0.003  -6.463   0.005   0.001   0.002   0.003  -6.567
 -0.006  -0.000   0.005  -6.485   0.005  -0.006  -0.000   0.005
  0.001  -0.012   0.001   0.005  -6.658   0.001  -0.011   0.001
 -6.755   0.005   0.002  -0.006   0.001  -6.837   0.005   0.002
  0.005  -6.588   0.003  -0.000  -0.011   0.005  -6.675   0.003
  0.002   0.003  -6.567   0.005   0.001   0.002   0.003  -6.654
 -0.006  -0.000   0.005  -6.588   0.005  -0.006  -0.000   0.005
  0.001  -0.011   0.001   0.005  -6.756   0.001  -0.011   0.001
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.088  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.581   0.021  -0.085  -0.227  -0.001  -1.733  -0.015   0.057   0.038   0.000  -0.012   0.003   0.001   0.000  -0.055   0.000
  0.021   4.539   0.053  -0.088  -0.258  -0.013  -2.627  -0.033   0.057   0.074   0.023  -0.009  -0.273  -0.002   0.000   0.019
 -0.085   0.053   4.581   0.105  -0.048   0.060  -0.034  -2.998  -0.068   0.034   1.054  -0.175   0.004  -0.391   0.002   0.000
 -0.227  -0.088   0.105   4.447   0.017   0.053   0.057  -0.067  -2.567  -0.011   0.044  -0.017   0.000  -0.007  -0.274  -0.000
 -0.001  -0.258  -0.048   0.017   2.580   0.000   0.061   0.032  -0.013  -1.732  -0.005   0.001  -0.056  -0.000   0.001   0.003
 -1.733  -0.013   0.060   0.053   0.000   2.480   0.009  -0.041   0.086  -0.000   0.008  -0.001  -0.001  -0.001   0.054  -0.000
 -0.015  -2.627  -0.034   0.057   0.061   0.009   2.593   0.022  -0.038   0.069  -0.011   0.003   0.263   0.001   0.000  -0.019
  0.057  -0.033  -2.998  -0.067   0.032  -0.041   0.022   3.205   0.044  -0.023  -0.841   0.084  -0.003   0.426  -0.002   0.000
  0.038   0.057  -0.068  -2.567  -0.013   0.086  -0.038   0.044   2.553   0.008  -0.023   0.006   0.000   0.004   0.264   0.000
  0.000   0.074   0.034  -0.011  -1.732  -0.000   0.069  -0.023   0.008   2.479   0.003  -0.001   0.055  -0.000  -0.000  -0.003
 -0.012   0.023   1.054   0.044  -0.005   0.008  -0.011  -0.841  -0.023   0.003   2.413  -0.499   0.000   0.190  -0.000  -0.000
  0.003  -0.009  -0.175  -0.017   0.001  -0.001   0.003   0.084   0.006  -0.001  -0.499   0.126   0.000  -0.074   0.000  -0.000
  0.001  -0.273   0.004   0.000  -0.056  -0.001   0.263  -0.003   0.000   0.055   0.000   0.000   0.256  -0.000  -0.002  -0.014
  0.000  -0.002  -0.391  -0.007  -0.000  -0.001   0.001   0.426   0.004  -0.000   0.190  -0.074  -0.000   0.161   0.001   0.000
 -0.055   0.000   0.002  -0.274   0.001   0.054   0.000  -0.002   0.264  -0.000  -0.000   0.000  -0.002   0.001   0.254   0.000
  0.000   0.019   0.000  -0.000   0.003  -0.000  -0.019   0.000   0.000  -0.003  -0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.020   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.222   0.041   0.136   0.061   0.069  -0.139  -0.025  -0.085  -0.037  -0.047   0.016  -0.004  -0.002  -0.006  -0.004   0.000
  0.041   0.156   0.018   0.090   0.018  -0.028  -0.092  -0.011  -0.057  -0.012  -0.001  -0.000   0.000   0.001  -0.002   0.000
  0.136   0.018   0.197   0.022   0.082  -0.093  -0.011  -0.112  -0.014  -0.056   0.021   0.002  -0.003  -0.009  -0.005   0.000
  0.061   0.090   0.022   0.257   0.042  -0.041  -0.057  -0.013  -0.156  -0.029  -0.003  -0.001  -0.002   0.001  -0.002   0.000
  0.069   0.018   0.082   0.042   0.143  -0.047  -0.010  -0.051  -0.026  -0.085   0.010  -0.002  -0.001  -0.003  -0.003   0.000
 -0.139  -0.028  -0.093  -0.041  -0.047   0.079   0.017   0.056   0.024   0.032  -0.010   0.002   0.001   0.004   0.003  -0.000
 -0.025  -0.092  -0.011  -0.057  -0.010   0.017   0.047   0.006   0.036   0.006  -0.000   0.001  -0.001  -0.001   0.001  -0.000
 -0.085  -0.011  -0.112  -0.013  -0.051   0.056   0.006   0.056   0.008   0.034  -0.014  -0.001   0.002   0.004   0.003  -0.000
 -0.037  -0.057  -0.014  -0.156  -0.026   0.024   0.036   0.008   0.087   0.017   0.000   0.001   0.001  -0.001   0.000  -0.000
 -0.047  -0.012  -0.056  -0.029  -0.085   0.032   0.006   0.034   0.017   0.042  -0.006   0.001   0.001   0.002   0.002  -0.000
  0.016  -0.001   0.021  -0.003   0.010  -0.010  -0.000  -0.014   0.000  -0.006  -0.010   0.006  -0.000  -0.003  -0.001  -0.000
 -0.004  -0.000   0.002  -0.001  -0.002   0.002   0.001  -0.001   0.001   0.001   0.006  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000  -0.003  -0.002  -0.001   0.001  -0.001   0.002   0.001   0.001  -0.000   0.000  -0.002   0.000   0.000   0.000
 -0.006   0.001  -0.009   0.001  -0.003   0.004  -0.001   0.004  -0.001   0.002  -0.003   0.000   0.000  -0.001   0.000  -0.000
 -0.004  -0.002  -0.005  -0.002  -0.003   0.003   0.001   0.003   0.000   0.002  -0.001   0.000   0.000   0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.049         0.049
    CHARGE:  cpu time      0.4473: real time      0.4473
    FORLOC:  cpu time      0.0154: real time      0.0154
    FORNL :  cpu time      2.7886: real time      2.7892
    STRESS:  cpu time      4.5230: real time      4.5235
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1427: real time      0.1428
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   36408.72215 36348.57722-43087.89263    -1.14415    -0.09596    36.20187
  Hartree 38418.64976 38408.80622-37682.03174    -0.42789    -0.05746     3.99970
  E(xc)    -564.08614  -564.33692  -569.57958     0.00029    -0.00668     0.20832
  Local  -77047.83075-76998.19413 78449.31198     1.52611     0.04581   -28.96862
  n-local    21.65420    22.01687    25.79845     0.06331    -0.03347    -1.25351
  augment   624.71813   626.14911   662.60913    -0.03521     0.06757    -0.52039
  Kinetic  1854.39438  1870.77366  1945.63951    -0.03911     0.12164    -8.43238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.65560   -15.08531    14.97779    -0.05664     0.04144     1.23500
  in kB     -37.11482   -44.24038    43.92505    -0.16611     0.12154     3.62185
  external pressure =      -12.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+00 -.763E-01 0.189E+04   0.794E-01 0.749E-01 -.189E+04   0.313E-01 0.603E-02 -.111E+01   -.126E-04 -.710E-04 -.176E-02
   0.102E+00 -.815E-01 0.189E+04   -.756E-01 0.264E-01 -.189E+04   -.138E-01 0.355E-01 -.111E+01   0.134E-04 -.194E-04 -.179E-02
   -.182E-01 0.142E+00 0.189E+04   -.401E-01 -.952E-01 -.189E+04   0.388E-01 -.330E-01 -.112E+01   0.449E-04 0.521E-04 -.176E-02
   0.135E-01 -.780E-02 0.189E+04   0.375E-01 -.607E-02 -.189E+04   -.160E-01 0.126E-01 -.239E+01   -.423E-04 0.365E-04 -.175E-02
   0.959E+00 -.206E+01 0.132E+03   -.990E+00 0.166E+01 -.132E+03   -.146E-02 0.408E+00 0.258E+00   0.853E-04 -.595E-04 -.331E-02
   -.669E+00 -.128E+00 0.129E+03   0.679E+00 0.121E+00 -.129E+03   -.800E-03 0.171E-01 0.418E+00   -.934E-04 -.311E-04 -.332E-02
   0.126E+01 0.331E+00 0.130E+03   -.921E+00 -.113E+00 -.130E+03   -.344E+00 -.209E+00 0.164E+00   0.337E-04 0.881E-06 -.326E-02
   -.197E+01 0.185E+01 0.133E+03   0.166E+01 -.169E+01 -.133E+03   0.328E+00 -.205E+00 0.254E+00   -.136E-04 0.881E-04 -.332E-02
   0.596E+01 0.127E+00 -.149E+04   -.536E+01 -.124E+00 0.150E+04   -.535E+00 0.193E-02 -.322E+00   0.657E-04 -.297E-04 -.157E-02
   -.748E+01 -.112E+01 -.164E+04   0.743E+01 0.104E+01 0.164E+04   0.218E+00 0.734E-01 0.122E+01   -.578E-04 -.495E-04 -.136E-02
   -.174E+01 -.335E+01 -.164E+04   0.165E+01 0.337E+01 0.164E+04   0.170E+00 0.333E-01 0.143E+01   0.229E-05 -.174E-05 -.133E-02
   0.251E+00 0.426E+01 -.164E+04   -.214E+00 -.421E+01 0.164E+04   0.501E-01 -.992E-01 0.146E+01   0.328E-04 0.836E-04 -.140E-02
   0.429E+02 0.482E-01 -.138E+04   -.851E+02 -.713E-01 0.138E+04   0.381E+02 0.244E-01 0.144E+01   -.383E-04 0.226E-06 0.467E-03
   -.695E+02 -.657E-02 -.273E+03   0.812E+02 0.918E-02 0.281E+03   -.799E+01 -.237E-03 -.670E+01   0.417E-04 0.107E-05 0.158E-03
 -----------------------------------------------------------------------------------------------
   -.300E+02 -.651E-01 0.614E+01   -.284E-13 0.184E-14 -.341E-12   0.300E+02 0.652E-01 -.611E+01   0.618E-04 0.577E-06 -.253E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.009644      0.004642     -0.873742
      4.15779      0.80017      8.00000         0.012312     -0.019678     -0.864060
      2.77186      3.20067      8.00000        -0.019471      0.013404     -0.893393
      5.54372      3.20067      8.00000         0.034933     -0.001266     -1.550198
      5.54372      1.60033     10.26321        -0.032183      0.010656      0.466569
      2.77186      1.60033     10.26321         0.008649      0.009867      0.359044
      6.92965      4.00083     10.26321        -0.007814      0.009359      0.526129
      4.15779      4.00083     10.26321         0.015202     -0.038382      0.376505
      0.03208      0.00088     12.58157         0.061347      0.004569      1.465157
      5.54677      4.79909     12.56869         0.165998     -0.003521      0.467059
      6.92915      2.40265     12.56905         0.084623      0.052413      0.481127
      4.15904      2.39947     12.57054         0.087231     -0.045702      0.510587
      8.26263      4.80099     14.58748        -4.148522      0.001266     -2.260792
      0.66582      0.00005     15.14416         3.747339      0.002374      1.790009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000152      0.000021     -0.000285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -79.84705493 eV

  energy  without entropy=      -79.82455690  energy(sigma->0) =      -79.83580591
 d Force = 0.6733412E-01[ 0.128E-01, 0.122E+00]  d Energy = 0.6399541E-01 0.334E-02
 d Force = 0.2040604E+03[ 0.204E+03, 0.204E+03]  d Ewald  = 0.2040390E+03 0.214E-01
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0407: real time      3.0413


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3010: real time      0.3011
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3353: real time      0.3353
     LOOP+:  cpu time    145.7764: real time    145.8014


--------------------------------------- Ionic step        4  -------------------------------------------




--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0903
    SETDIJ:  cpu time      2.9063: real time      2.9068
     EDDAV:  cpu time      2.2572: real time      2.2577
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3344: real time      0.3344
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      5.6900: real time      5.6911

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6865524E-01  (-0.2552085E+00)
 number of electron     127.0000009 magnetization       1.7205394
 augmentation part       37.9449472 magnetization       0.9203131

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014727 electrons x Angstroem
 Tr[quadrupol]      -639.946364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.160933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44798E-01    rms(broyden)= 0.44728E-01
  rms(prec ) = 0.46580E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.28356390
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.86855641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.91179559
  PAW double counting   =     11211.60883519   -10906.40293226
  entropy T*S    EENTRO =        -0.02325046
  eigenvalues    EBANDS =      -441.55044755
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91570931 eV

  energy without entropy =      -79.89245885  energy(sigma->0) =      -79.90408408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9011: real time      2.9017
     EDDAV:  cpu time      2.4378: real time      2.4382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3345
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.8780: real time      5.8797

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.3252680E-02  (-0.4903177E-02)
 number of electron     127.0000009 magnetization       1.7198215
 augmentation part       37.9346347 magnetization       0.9019769

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.017733 electrons x Angstroem
 Tr[quadrupol]      -639.963202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000052 eV
 added-field ion interaction          0.193773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28997E-01    rms(broyden)= 0.28983E-01
  rms(prec ) = 0.31125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.31638751
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.87313594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.87668092
  PAW double counting   =     11206.96840256   -10901.72092356
  entropy T*S    EENTRO =        -0.02306909
  eigenvalues    EBANDS =      -441.58858709
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91896199 eV

  energy without entropy =      -79.89589291  energy(sigma->0) =      -79.90742745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.8998: real time      2.9004
     EDDAV:  cpu time      2.4133: real time      2.4136
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3346: real time      0.3347
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8631: real time      5.8640

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.2795202E-03  (-0.3814602E-03)
 number of electron     127.0000009 magnetization       1.7186296
 augmentation part       37.9404713 magnetization       0.9125675

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011353 electrons x Angstroem
 Tr[quadrupol]      -639.943593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.124061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27426E-01    rms(broyden)= 0.27425E-01
  rms(prec ) = 0.32244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5540
  0.7583  0.3497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.24670677
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.51026375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88908192
  PAW double counting   =     11203.92836783   -10898.67859657
  entropy T*S    EENTRO =        -0.02275708
  eigenvalues    EBANDS =      -441.89650428
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91868247 eV

  energy without entropy =      -79.89592539  energy(sigma->0) =      -79.90730393


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1110
    SETDIJ:  cpu time      2.9237: real time      2.9241
     EDDAV:  cpu time      2.3904: real time      2.3908
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3741: real time      0.3743
    MIXING:  cpu time      0.1061: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.9061: real time      5.9071

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2179248E-04  (-0.4117595E-03)
 number of electron     127.0000009 magnetization       1.7147873
 augmentation part       37.9418472 magnetization       0.9129159

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.017968 electrons x Angstroem
 Tr[quadrupol]      -639.944306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000053 eV
 added-field ion interaction          0.196350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23445E-01    rms(broyden)= 0.23445E-01
  rms(prec ) = 0.29854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  1.2307  0.5217  0.1856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.31896334
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.47402655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88958576
  PAW double counting   =     11202.94451196   -10897.69009674
  entropy T*S    EENTRO =        -0.02345484
  eigenvalues    EBANDS =      -442.00942630
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91866068 eV

  energy without entropy =      -79.89520584  energy(sigma->0) =      -79.90693326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      2.9183: real time      2.9187
     EDDAV:  cpu time      2.3700: real time      2.3704
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3461: real time      0.3462
    MIXING:  cpu time      0.1063: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.8688: real time      5.8697

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.4088673E-03  (-0.2684571E-03)
 number of electron     127.0000009 magnetization       1.7127433
 augmentation part       37.9405238 magnetization       0.8947350

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012021 electrons x Angstroem
 Tr[quadrupol]      -639.939203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.131360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18312E-01    rms(broyden)= 0.18312E-01
  rms(prec ) = 0.21944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8205
  1.9997  0.7316  0.3919  0.1590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.25400294
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.45149459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.89030149
  PAW double counting   =     11200.66069451   -10895.39217476
  entropy T*S    EENTRO =        -0.02297471
  eigenvalues    EBANDS =      -441.98188938
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91825181 eV

  energy without entropy =      -79.89527711  energy(sigma->0) =      -79.90676446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1142
    SETDIJ:  cpu time      2.8969: real time      2.8977
     EDDAV:  cpu time      2.3509: real time      2.3513
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3334
    MIXING:  cpu time      0.1069: real time      0.1069
    --------------------------------------------
      LOOP:  cpu time      5.8030: real time      5.8043

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1448637E-03  (-0.8292725E-04)
 number of electron     127.0000009 magnetization       1.7101759
 augmentation part       37.9403270 magnetization       0.9073328

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014726 electrons x Angstroem
 Tr[quadrupol]      -639.937765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.160920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64892E-02    rms(broyden)= 0.64889E-02
  rms(prec ) = 0.74709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8441
  2.2664  0.7973  0.6530  0.3497  0.1543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.28355111
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.40991413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88921528
  PAW double counting   =     11198.81923254   -10893.53907262
  entropy T*S    EENTRO =        -0.02313359
  eigenvalues    EBANDS =      -442.06326822
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91810695 eV

  energy without entropy =      -79.89497336  energy(sigma->0) =      -79.90654015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.8978: real time      2.8982
     EDDAV:  cpu time      2.4228: real time      2.4232
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3348: real time      0.3348
    MIXING:  cpu time      0.1074: real time      0.1074
    --------------------------------------------
      LOOP:  cpu time      5.8740: real time      5.8750

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.3849779E-04  (-0.1309029E-04)
 number of electron     127.0000009 magnetization       1.7090979
 augmentation part       37.9405923 magnetization       0.9011802

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013565 electrons x Angstroem
 Tr[quadrupol]      -639.932328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.148227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24611E-02    rms(broyden)= 0.24611E-02
  rms(prec ) = 0.26095E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2622  0.8158  0.6365  0.6365  0.3452  0.1540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.27086303
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.29194782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88942433
  PAW double counting   =     11198.09737382   -10892.81419022
  entropy T*S    EENTRO =        -0.02305449
  eigenvalues    EBANDS =      -442.17181979
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91806845 eV

  energy without entropy =      -79.89501396  energy(sigma->0) =      -79.90654121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.8978: real time      2.8988
     EDDAV:  cpu time      2.4662: real time      2.4667
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3334
    MIXING:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      5.9081: real time      5.9096

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.3691013E-04  (-0.1432639E-05)
 number of electron     127.0000009 magnetization       1.7074952
 augmentation part       37.9405168 magnetization       0.9004541

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013121 electrons x Angstroem
 Tr[quadrupol]      -639.930772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.143385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21683E-02    rms(broyden)= 0.21683E-02
  rms(prec ) = 0.26599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.3118  0.8833  0.8833  0.6229  0.1542  0.3397  0.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.26602314
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.26771962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88961036
  PAW double counting   =     11198.03839079   -10892.75480785
  entropy T*S    EENTRO =        -0.02309400
  eigenvalues    EBANDS =      -442.19179088
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91810536 eV

  energy without entropy =      -79.89501136  energy(sigma->0) =      -79.90655836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.8986: real time      2.8990
     EDDAV:  cpu time      2.3651: real time      2.3654
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3554: real time      0.3554
    MIXING:  cpu time      0.1165: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time      5.8486: real time      5.8494

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4490568E-04  (-0.8919657E-06)
 number of electron     127.0000009 magnetization       1.7052236
 augmentation part       37.9406363 magnetization       0.8987814

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013217 electrons x Angstroem
 Tr[quadrupol]      -639.928015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.144432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11393E-02    rms(broyden)= 0.11393E-02
  rms(prec ) = 0.11937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8919
  2.2747  1.6685  1.0818  0.6221  0.6221  0.1542  0.3707  0.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.26706979
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.20743514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88956529
  PAW double counting   =     11197.96421966   -10892.68043044
  entropy T*S    EENTRO =        -0.02310604
  eigenvalues    EBANDS =      -442.25331606
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91815027 eV

  energy without entropy =      -79.89504423  energy(sigma->0) =      -79.90659725


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1159: real time      0.1160
    SETDIJ:  cpu time      2.9164: real time      2.9169
     EDDAV:  cpu time      2.4013: real time      2.4017
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3707: real time      0.3708
    MIXING:  cpu time      0.1135: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time      5.9185: real time      5.9197

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.7160834E-04  (-0.4247158E-06)
 number of electron     127.0000009 magnetization       1.7039611
 augmentation part       37.9405582 magnetization       0.8979160

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012825 electrons x Angstroem
 Tr[quadrupol]      -639.925373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.140147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97942E-03    rms(broyden)= 0.97941E-03
  rms(prec ) = 0.10241E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8778
  2.4291  1.7209  1.1101  0.6560  0.6560  0.1542  0.4735  0.3694  0.3307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.26278663
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.16227988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88920209
  PAW double counting   =     11197.92668518   -10892.64275361
  entropy T*S    EENTRO =        -0.02310473
  eigenvalues    EBANDS =      -442.29404024
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91822188 eV

  energy without entropy =      -79.89511715  energy(sigma->0) =      -79.90666951


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1236: real time      0.1236
    SETDIJ:  cpu time      2.9048: real time      2.9056
     EDDAV:  cpu time      2.0625: real time      2.0629
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3340
    MIXING:  cpu time      0.1137: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time      5.5393: real time      5.5406

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3713936E-04  (-0.8917320E-07)
 number of electron     127.0000009 magnetization       1.7014523
 augmentation part       37.9405587 magnetization       0.8955736

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012670 electrons x Angstroem
 Tr[quadrupol]      -639.923785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.138456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69821E-03    rms(broyden)= 0.69820E-03
  rms(prec ) = 0.72702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9284
  2.6462  1.7455  1.1618  1.1618  0.6517  0.6517  0.1542  0.4156  0.3395  0.3562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.26109561
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.13451083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88905786
  PAW double counting   =     11197.87877914   -10892.59467296
  entropy T*S    EENTRO =        -0.02311097
  eigenvalues    EBANDS =      -442.32017956
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91825902 eV

  energy without entropy =      -79.89514804  energy(sigma->0) =      -79.90670353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1100
    SETDIJ:  cpu time      2.8995: real time      2.9001
     EDDAV:  cpu time      2.0242: real time      2.0248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3370: real time      0.3371
    MIXING:  cpu time      0.1067: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time      5.4780: real time      5.4795

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.7465269E-04  (-0.8609606E-07)
 number of electron     127.0000009 magnetization       1.6992416
 augmentation part       37.9405476 magnetization       0.8938405

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012271 electrons x Angstroem
 Tr[quadrupol]      -639.920945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.134091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59384E-03    rms(broyden)= 0.59384E-03
  rms(prec ) = 0.65792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9630
  2.9689  1.9571  1.2737  1.2737  0.6586  0.6586  0.1542  0.5268  0.4328  0.3563
  0.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.25673243
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.09087537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88879244
  PAW double counting   =     11197.84685948   -10892.56272837
  entropy T*S    EENTRO =        -0.02311177
  eigenvalues    EBANDS =      -442.35928519
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91833367 eV

  energy without entropy =      -79.89522189  energy(sigma->0) =      -79.90677778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1121
    SETDIJ:  cpu time      2.9002: real time      2.9015
     EDDAV:  cpu time      2.0225: real time      2.0228
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      5.4865: real time      5.4881

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5897511E-04  (-0.4983042E-07)
 number of electron     127.0000009 magnetization       1.6957698
 augmentation part       37.9405546 magnetization       0.8905172

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011936 electrons x Angstroem
 Tr[quadrupol]      -639.918304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.130427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47041E-03    rms(broyden)= 0.47041E-03
  rms(prec ) = 0.53417E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1049
  4.3285  2.3377  1.3677  1.3677  0.8905  0.6545  0.6545  0.1542  0.4408  0.3814
  0.3329  0.3484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.25306958
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39089.04876238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88857107
  PAW double counting   =     11197.84394835   -10892.55989780
  entropy T*S    EENTRO =        -0.02311874
  eigenvalues    EBANDS =      -442.39748540
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91839264 eV

  energy without entropy =      -79.89527390  energy(sigma->0) =      -79.90683327


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.8984: real time      2.8986
     EDDAV:  cpu time      2.0628: real time      2.0632
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3332
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      5.5255: real time      5.5262

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.8107343E-04  (-0.8179015E-07)
 number of electron     127.0000009 magnetization       1.6932664
 augmentation part       37.9405818 magnetization       0.8888192

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011404 electrons x Angstroem
 Tr[quadrupol]      -639.913967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.124622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28718E-03    rms(broyden)= 0.28718E-03
  rms(prec ) = 0.31864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3647
  7.6689  2.4848  1.4433  1.4433  1.1076  0.1542  0.6871  0.6871  0.5942  0.4329
  0.3630  0.3306  0.3438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.24726715
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39088.97938252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88825699
  PAW double counting   =     11197.86381448   -10892.57993435
  entropy T*S    EENTRO =        -0.02312766
  eigenvalues    EBANDS =      -442.46065049
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91847372 eV

  energy without entropy =      -79.89534606  energy(sigma->0) =      -79.90690989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9043: real time      2.9047
     EDDAV:  cpu time      1.9908: real time      1.9911
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3356: real time      0.3356
    MIXING:  cpu time      0.1245: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      5.4667: real time      5.4674

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3916740E-04  (-0.4512836E-07)
 number of electron     127.0000009 magnetization       1.6926637
 augmentation part       37.9405863 magnetization       0.8885917

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011029 electrons x Angstroem
 Tr[quadrupol]      -639.910973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.120523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12859E-03    rms(broyden)= 0.12858E-03
  rms(prec ) = 0.14106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4215
  8.8631  2.5739  1.6662  1.2640  1.2640  0.1542  0.7954  0.6664  0.6664  0.5133
  0.4393  0.3603  0.3340  0.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.24316974
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39088.93531351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88803765
  PAW double counting   =     11197.87572918   -10892.59185754
  entropy T*S    EENTRO =        -0.02313269
  eigenvalues    EBANDS =      -442.50042840
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91851288 eV

  energy without entropy =      -79.89538020  energy(sigma->0) =      -79.90694654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0930
    SETDIJ:  cpu time      2.9220: real time      2.9223
     EDDAV:  cpu time      1.9742: real time      1.9745
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3630: real time      0.3631
    MIXING:  cpu time      0.1251: real time      0.1251
    --------------------------------------------
      LOOP:  cpu time      5.4779: real time      5.4788

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1461092E-05  (-0.1010017E-07)
 number of electron     127.0000009 magnetization       1.6925467
 augmentation part       37.9405796 magnetization       0.8885804

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010943 electrons x Angstroem
 Tr[quadrupol]      -639.910321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.119575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82903E-04    rms(broyden)= 0.82901E-04
  rms(prec ) = 0.94110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3966
  9.1031  2.5814  1.8264  1.2521  1.2521  0.8817  0.1542  0.6955  0.6955  0.5670
  0.4676  0.4350  0.3629  0.3322  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.24222162
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39088.92943065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88799734
  PAW double counting   =     11197.88411931   -10892.60020531
  entropy T*S    EENTRO =        -0.02313505
  eigenvalues    EBANDS =      -442.50536430
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91851435 eV

  energy without entropy =      -79.89537930  energy(sigma->0) =      -79.90694682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      2.9176: real time      2.9185
     EDDAV:  cpu time      1.9165: real time      1.9169
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9481: real time      4.9495

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4131070E-06  (-0.2675959E-08)
 number of electron     127.0000009 magnetization       1.6925467
 augmentation part       37.9405796 magnetization       0.8885804

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010924 electrons x Angstroem
 Tr[quadrupol]      -639.910228

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.119372 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.24201918
  Ewald energy   TEWEN  =     29612.90730985
  -Hartree energ DENC   =    -39088.93176912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.88801671
  PAW double counting   =     11197.88223170   -10892.59826084
  entropy T*S    EENTRO =        -0.02313441
  eigenvalues    EBANDS =      -442.50290066
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.91851476 eV

  energy without entropy =      -79.89538034  energy(sigma->0) =      -79.90694755


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7133       2 -73.7136       3 -73.7173       4 -73.7293       5 -74.0660
       6 -73.9240       7 -74.0641       8 -74.0533       9 -74.6167      10 -73.6580
      11 -73.6574      12 -73.6544      13 -74.9667      14 -39.8215
 
 
 
 E-fermi :   0.1375     XC(G=0):  -5.5910     alpha+bet : -5.6902

 val. band max:        0.1340801679   @ k =   0.5000   0.5000   0.0000
 cond. band min:       0.1977184249   @ k =   0.5000   0.0000   0.0000
 fundamental gap:      0.0636382570
 Fermi energy:         0.1375338090

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9621      1.00000
      2      -9.2704      1.00000
      3      -7.6444      1.00000
      4      -7.1413      1.00000
      5      -7.0678      1.00000
      6      -6.6412      1.00000
      7      -6.6316      1.00000
      8      -6.5707      1.00000
      9      -6.4350      1.00000
     10      -6.4318      1.00000
     11      -6.3520      1.00000
     12      -5.9363      1.00000
     13      -5.9326      1.00000
     14      -5.8921      1.00000
     15      -5.8759      1.00000
     16      -5.8701      1.00000
     17      -5.7816      1.00000
     18      -4.5505      1.00000
     19      -4.5277      1.00000
     20      -4.2057      1.00000
     21      -3.9591      1.00000
     22      -3.9239      1.00000
     23      -3.8788      1.00000
     24      -3.6976      1.00000
     25      -3.6499      1.00000
     26      -3.6497      1.00000
     27      -3.3783      1.00000
     28      -3.3763      1.00000
     29      -3.2935      1.00000
     30      -3.2028      1.00000
     31      -3.1998      1.00000
     32      -3.0560      1.00000
     33      -3.0265      1.00000
     34      -2.9482      1.00000
     35      -2.8670      1.00000
     36      -2.4141      1.00000
     37      -2.3233      1.00000
     38      -2.2277      1.00000
     39      -1.9572      1.00000
     40      -1.5509      1.00000
     41      -1.4766      1.00000
     42      -1.4289      1.00000
     43      -1.4273      1.00000
     44      -1.3981      1.00000
     45      -1.3306      1.00000
     46      -1.1796      1.00000
     47      -0.9010      1.00000
     48      -0.8045      1.00000
     49      -0.7008      1.00000
     50      -0.5471      1.00000
     51      -0.2882      1.00000
     52      -0.2467      1.00000
     53      -0.1895      1.00000
     54      -0.1311      1.00000
     55      -0.1246      1.00000
     56      -0.0747      1.00000
     57      -0.0673      1.00000
     58       0.0756      0.96015
     59       0.0792      0.95050
     60       0.0832      0.93787
     61       0.2452      0.00116
     62       0.2494      0.00078
     63       0.2780      0.00004
     64       0.3954      0.00000
     65       0.4164      0.00000
     66       0.4173      0.00000
     67       0.4545      0.00000
     68       1.0022      0.00000
     69       1.1694      0.00000
     70       1.2829      0.00000
     71       1.5977      0.00000
     72       2.8105      0.00000
     73       2.8241      0.00000
     74       2.8388      0.00000
     75       2.8417      0.00000
     76       2.8798      0.00000
     77       2.8945      0.00000
     78       5.2271      0.00000
     79       5.6600      0.00000
     80       5.9117      0.00000
     81       5.9382      0.00000
     82       6.0012      0.00000
     83       6.1148      0.00000
     84       6.1330      0.00000
     85       6.5027      0.00000
     86       6.6501      0.00000
     87       7.0136      0.00000
     88       7.0262      0.00000
     89       7.8827      0.00000
     90       8.0664      0.00000
     91       8.7263      0.00000
     92       9.5055      0.00000
     93       9.6735      0.00000
     94       9.9593      0.00000
     95      10.3810      0.00000
     96      10.8174      0.00000
     97      10.9218      0.00000
     98      11.0316      0.00000
     99      11.0827      0.00000
    100      11.1017      0.00000
    101      11.1528      0.00000
    102      11.1872      0.00000
    103      11.2793      0.00000
    104      11.3826      0.00000
    105      12.0392      0.00000
    106      12.0468      0.00000
    107      12.1094      0.00000
    108      12.1794      0.00000
    109      12.5000      0.00000
    110      12.5239      0.00000
    111      12.6484      0.00000
    112      12.7604      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9610      1.00000
      2      -7.6053      1.00000
      3      -7.4136      1.00000
      4      -6.9856      1.00000
      5      -6.1443      1.00000
      6      -6.0795      1.00000
      7      -5.7290      1.00000
      8      -5.6662      1.00000
      9      -5.6372      1.00000
     10      -5.5817      1.00000
     11      -5.4944      1.00000
     12      -5.4788      1.00000
     13      -5.0745      1.00000
     14      -5.0549      1.00000
     15      -4.8387      1.00000
     16      -4.7700      1.00000
     17      -4.7301      1.00000
     18      -4.6847      1.00000
     19      -4.3829      1.00000
     20      -4.3397      1.00000
     21      -4.2563      1.00000
     22      -4.2394      1.00000
     23      -4.2108      1.00000
     24      -4.1494      1.00000
     25      -3.9880      1.00000
     26      -3.7016      1.00000
     27      -3.6044      1.00000
     28      -3.5609      1.00000
     29      -3.4935      1.00000
     30      -3.3783      1.00000
     31      -3.3406      1.00000
     32      -3.3041      1.00000
     33      -3.1799      1.00000
     34      -3.0375      1.00000
     35      -2.9990      1.00000
     36      -2.9480      1.00000
     37      -2.9357      1.00000
     38      -2.9216      1.00000
     39      -2.8138      1.00000
     40      -2.7211      1.00000
     41      -2.6573      1.00000
     42      -2.6429      1.00000
     43      -2.2686      1.00000
     44      -2.2139      1.00000
     45      -2.1806      1.00000
     46      -1.9744      1.00000
     47      -1.8319      1.00000
     48      -1.7853      1.00000
     49      -1.7682      1.00000
     50      -1.7130      1.00000
     51      -1.6413      1.00000
     52      -1.5826      1.00000
     53      -1.5405      1.00000
     54      -1.4605      1.00000
     55      -1.4086      1.00000
     56      -1.2702      1.00000
     57      -0.8937      1.00000
     58      -0.8339      1.00000
     59      -0.8263      1.00000
     60      -0.6662      1.00000
     61      -0.4485      1.00000
     62      -0.3838      1.00000
     63      -0.1425      1.00000
     64      -0.0586      1.00000
     65       0.0014      0.99994
     66       0.1064      0.81071
     67       0.1977      0.04435
     68       0.5229      0.00000
     69       1.6825      0.00000
     70       2.0497      0.00000
     71       2.1438      0.00000
     72       2.2872      0.00000
     73       3.0461      0.00000
     74       3.0926      0.00000
     75       4.7061      0.00000
     76       4.8093      0.00000
     77       4.9946      0.00000
     78       5.6066      0.00000
     79       6.4649      0.00000
     80       6.8470      0.00000
     81       7.3310      0.00000
     82       7.4478      0.00000
     83       7.5150      0.00000
     84       7.5498      0.00000
     85       7.8635      0.00000
     86       7.9521      0.00000
     87       8.0051      0.00000
     88       8.0532      0.00000
     89       8.3943      0.00000
     90       8.6789      0.00000
     91       9.3336      0.00000
     92       9.4750      0.00000
     93       9.5424      0.00000
     94       9.6841      0.00000
     95       9.8056      0.00000
     96       9.8818      0.00000
     97       9.9978      0.00000
     98      10.1953      0.00000
     99      10.4779      0.00000
    100      10.7251      0.00000
    101      11.0120      0.00000
    102      11.1118      0.00000
    103      11.5891      0.00000
    104      11.6364      0.00000
    105      11.9631      0.00000
    106      12.1838      0.00000
    107      12.3835      0.00000
    108      12.5624      0.00000
    109      12.6069      0.00000
    110      12.7400      0.00000
    111      12.8394      0.00000
    112      12.9550      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9610      1.00000
      2      -7.6204      1.00000
      3      -7.4122      1.00000
      4      -6.9618      1.00000
      5      -6.1414      1.00000
      6      -6.1090      1.00000
      7      -5.7217      1.00000
      8      -5.6606      1.00000
      9      -5.6366      1.00000
     10      -5.5729      1.00000
     11      -5.4806      1.00000
     12      -5.4569      1.00000
     13      -5.0849      1.00000
     14      -5.0540      1.00000
     15      -4.9214      1.00000
     16      -4.7904      1.00000
     17      -4.7290      1.00000
     18      -4.6844      1.00000
     19      -4.4355      1.00000
     20      -4.3394      1.00000
     21      -4.2718      1.00000
     22      -4.2431      1.00000
     23      -4.1979      1.00000
     24      -4.1613      1.00000
     25      -3.7811      1.00000
     26      -3.7208      1.00000
     27      -3.6253      1.00000
     28      -3.5697      1.00000
     29      -3.4958      1.00000
     30      -3.3582      1.00000
     31      -3.3331      1.00000
     32      -3.2960      1.00000
     33      -3.1731      1.00000
     34      -3.0315      1.00000
     35      -2.9932      1.00000
     36      -2.9536      1.00000
     37      -2.9403      1.00000
     38      -2.9131      1.00000
     39      -2.7757      1.00000
     40      -2.7302      1.00000
     41      -2.6438      1.00000
     42      -2.6423      1.00000
     43      -2.3996      1.00000
     44      -2.2141      1.00000
     45      -2.1834      1.00000
     46      -1.9657      1.00000
     47      -1.8296      1.00000
     48      -1.7848      1.00000
     49      -1.7536      1.00000
     50      -1.7039      1.00000
     51      -1.6382      1.00000
     52      -1.5786      1.00000
     53      -1.5276      1.00000
     54      -1.4625      1.00000
     55      -1.4336      1.00000
     56      -1.2725      1.00000
     57      -0.9087      1.00000
     58      -0.8340      1.00000
     59      -0.8139      1.00000
     60      -0.6454      1.00000
     61      -0.4608      1.00000
     62      -0.3743      1.00000
     63      -0.1414      1.00000
     64      -0.0569      1.00000
     65       0.0017      0.99994
     66       0.1000      0.85582
     67       0.2026      0.03288
     68       0.5093      0.00000
     69       1.6776      0.00000
     70       2.0462      0.00000
     71       2.1448      0.00000
     72       2.2796      0.00000
     73       3.0423      0.00000
     74       3.0989      0.00000
     75       4.6664      0.00000
     76       4.8264      0.00000
     77       4.9954      0.00000
     78       5.6266      0.00000
     79       6.4749      0.00000
     80       6.8460      0.00000
     81       7.3313      0.00000
     82       7.4554      0.00000
     83       7.5146      0.00000
     84       7.5266      0.00000
     85       7.8605      0.00000
     86       7.9764      0.00000
     87       8.0053      0.00000
     88       8.0385      0.00000
     89       8.4281      0.00000
     90       8.6358      0.00000
     91       9.2858      0.00000
     92       9.4505      0.00000
     93       9.6761      0.00000
     94       9.6928      0.00000
     95       9.7931      0.00000
     96       9.9045      0.00000
     97      10.0152      0.00000
     98      10.1443      0.00000
     99      10.4519      0.00000
    100      10.7046      0.00000
    101      11.0228      0.00000
    102      11.0970      0.00000
    103      11.5042      0.00000
    104      11.6739      0.00000
    105      12.0029      0.00000
    106      12.1627      0.00000
    107      12.4828      0.00000
    108      12.5563      0.00000
    109      12.7369      0.00000
    110      12.7462      0.00000
    111      12.8105      0.00000
    112      12.9198      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9611      1.00000
      2      -7.6132      1.00000
      3      -7.4112      1.00000
      4      -6.9718      1.00000
      5      -6.1471      1.00000
      6      -6.0986      1.00000
      7      -5.7288      1.00000
      8      -5.6672      1.00000
      9      -5.6302      1.00000
     10      -5.5757      1.00000
     11      -5.4963      1.00000
     12      -5.4578      1.00000
     13      -5.0802      1.00000
     14      -5.0434      1.00000
     15      -4.8800      1.00000
     16      -4.7938      1.00000
     17      -4.7304      1.00000
     18      -4.6841      1.00000
     19      -4.4165      1.00000
     20      -4.3249      1.00000
     21      -4.2569      1.00000
     22      -4.2456      1.00000
     23      -4.1687      1.00000
     24      -4.1525      1.00000
     25      -3.8967      1.00000
     26      -3.7634      1.00000
     27      -3.5668      1.00000
     28      -3.5455      1.00000
     29      -3.5320      1.00000
     30      -3.3721      1.00000
     31      -3.3304      1.00000
     32      -3.3029      1.00000
     33      -3.1726      1.00000
     34      -3.0328      1.00000
     35      -2.9920      1.00000
     36      -2.9614      1.00000
     37      -2.9384      1.00000
     38      -2.9202      1.00000
     39      -2.7832      1.00000
     40      -2.7263      1.00000
     41      -2.6537      1.00000
     42      -2.6424      1.00000
     43      -2.3578      1.00000
     44      -2.2051      1.00000
     45      -2.1791      1.00000
     46      -2.1197      1.00000
     47      -1.8293      1.00000
     48      -1.7776      1.00000
     49      -1.7546      1.00000
     50      -1.7193      1.00000
     51      -1.6426      1.00000
     52      -1.5764      1.00000
     53      -1.4778      1.00000
     54      -1.4595      1.00000
     55      -1.4147      1.00000
     56      -1.0654      1.00000
     57      -0.9644      1.00000
     58      -0.8337      1.00000
     59      -0.8241      1.00000
     60      -0.7882      1.00000
     61      -0.4220      1.00000
     62      -0.2841      1.00000
     63      -0.1414      1.00000
     64      -0.0995      1.00000
     65       0.0010      0.99994
     66       0.1131      0.75551
     67       0.2016      0.03491
     68       0.5192      0.00000
     69       1.7061      0.00000
     70       2.0417      0.00000
     71       2.1355      0.00000
     72       2.2518      0.00000
     73       3.0125      0.00000
     74       3.1046      0.00000
     75       4.7100      0.00000
     76       4.7682      0.00000
     77       4.9933      0.00000
     78       5.6048      0.00000
     79       6.5711      0.00000
     80       6.7545      0.00000
     81       7.4051      0.00000
     82       7.4225      0.00000
     83       7.4842      0.00000
     84       7.5287      0.00000
     85       7.8141      0.00000
     86       7.9471      0.00000
     87       8.0006      0.00000
     88       8.0546      0.00000
     89       8.4139      0.00000
     90       8.7327      0.00000
     91       9.2794      0.00000
     92       9.4406      0.00000
     93       9.6284      0.00000
     94       9.7253      0.00000
     95       9.8012      0.00000
     96       9.8547      0.00000
     97      10.0224      0.00000
     98      10.2639      0.00000
     99      10.4591      0.00000
    100      10.7244      0.00000
    101      11.0451      0.00000
    102      11.1833      0.00000
    103      11.5470      0.00000
    104      11.7194      0.00000
    105      12.0277      0.00000
    106      12.1004      0.00000
    107      12.4412      0.00000
    108      12.5651      0.00000
    109      12.6429      0.00000
    110      12.7431      0.00000
    111      12.8516      0.00000
    112      12.9567      0.00000
 Fermi energy:         0.1375338090

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9489      1.00000
      2      -9.2474      1.00000
      3      -7.6329      1.00000
      4      -7.1097      1.00000
      5      -7.0089      1.00000
      6      -6.5291      1.00000
      7      -6.5160      1.00000
      8      -6.4698      1.00000
      9      -6.3863      1.00000
     10      -6.3835      1.00000
     11      -6.2995      1.00000
     12      -5.9011      1.00000
     13      -5.8980      1.00000
     14      -5.8485      1.00000
     15      -5.7928      1.00000
     16      -5.7817      1.00000
     17      -5.6983      1.00000
     18      -4.5144      1.00000
     19      -4.4925      1.00000
     20      -4.1515      1.00000
     21      -3.8800      1.00000
     22      -3.8372      1.00000
     23      -3.7823      1.00000
     24      -3.5866      1.00000
     25      -3.4891      1.00000
     26      -3.4868      1.00000
     27      -3.3057      1.00000
     28      -3.2963      1.00000
     29      -3.2294      1.00000
     30      -3.1483      1.00000
     31      -3.1451      1.00000
     32      -2.9469      1.00000
     33      -2.9389      1.00000
     34      -2.8635      1.00000
     35      -2.8079      1.00000
     36      -2.3722      1.00000
     37      -2.2888      1.00000
     38      -2.1846      1.00000
     39      -1.8876      1.00000
     40      -1.4870      1.00000
     41      -1.4068      1.00000
     42      -1.3511      1.00000
     43      -1.3221      1.00000
     44      -1.3178      1.00000
     45      -1.2158      1.00000
     46      -1.0986      1.00000
     47      -0.8306      1.00000
     48      -0.7399      1.00000
     49      -0.6477      1.00000
     50      -0.4891      1.00000
     51      -0.1929      1.00000
     52      -0.1562      1.00000
     53      -0.1018      1.00000
     54      -0.0562      1.00000
     55      -0.0498      1.00000
     56       0.0455      0.99536
     57       0.0498      0.99346
     58       0.2393      0.00200
     59       0.2415      0.00164
     60       0.2636      0.00018
     61       0.3378      0.00000
     62       0.3596      0.00000
     63       0.3627      0.00000
     64       0.4463      0.00000
     65       0.5291      0.00000
     66       0.5328      0.00000
     67       0.5350      0.00000
     68       1.0192      0.00000
     69       1.1794      0.00000
     70       1.2957      0.00000
     71       1.6200      0.00000
     72       2.8632      0.00000
     73       2.8722      0.00000
     74       2.8920      0.00000
     75       2.9157      0.00000
     76       2.9404      0.00000
     77       2.9638      0.00000
     78       5.2252      0.00000
     79       5.6995      0.00000
     80       5.9536      0.00000
     81       5.9827      0.00000
     82       6.0698      0.00000
     83       6.1513      0.00000
     84       6.1686      0.00000
     85       6.5159      0.00000
     86       6.7282      0.00000
     87       7.0860      0.00000
     88       7.0989      0.00000
     89       7.9272      0.00000
     90       8.0891      0.00000
     91       8.7625      0.00000
     92       9.5195      0.00000
     93       9.6895      0.00000
     94       9.9734      0.00000
     95      10.4120      0.00000
     96      10.8397      0.00000
     97      10.9459      0.00000
     98      11.0622      0.00000
     99      11.0922      0.00000
    100      11.1187      0.00000
    101      11.1653      0.00000
    102      11.1977      0.00000
    103      11.2888      0.00000
    104      11.3838      0.00000
    105      12.0378      0.00000
    106      12.0532      0.00000
    107      12.1085      0.00000
    108      12.2102      0.00000
    109      12.5254      0.00000
    110      12.5631      0.00000
    111      12.6623      0.00000
    112      12.7977      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9477      1.00000
      2      -7.5834      1.00000
      3      -7.3809      1.00000
      4      -6.9657      1.00000
      5      -6.1127      1.00000
      6      -6.0420      1.00000
      7      -5.6630      1.00000
      8      -5.5940      1.00000
      9      -5.5735      1.00000
     10      -5.5148      1.00000
     11      -5.4273      1.00000
     12      -5.4032      1.00000
     13      -4.9569      1.00000
     14      -4.9107      1.00000
     15      -4.7608      1.00000
     16      -4.7041      1.00000
     17      -4.6758      1.00000
     18      -4.6200      1.00000
     19      -4.3272      1.00000
     20      -4.2630      1.00000
     21      -4.1706      1.00000
     22      -4.1442      1.00000
     23      -4.1313      1.00000
     24      -4.0629      1.00000
     25      -3.9124      1.00000
     26      -3.6380      1.00000
     27      -3.5486      1.00000
     28      -3.5003      1.00000
     29      -3.4375      1.00000
     30      -3.3276      1.00000
     31      -3.2764      1.00000
     32      -3.2403      1.00000
     33      -3.1298      1.00000
     34      -2.9761      1.00000
     35      -2.9410      1.00000
     36      -2.8894      1.00000
     37      -2.8738      1.00000
     38      -2.8615      1.00000
     39      -2.7440      1.00000
     40      -2.6314      1.00000
     41      -2.5928      1.00000
     42      -2.5129      1.00000
     43      -2.2056      1.00000
     44      -2.0856      1.00000
     45      -2.0148      1.00000
     46      -1.9036      1.00000
     47      -1.7497      1.00000
     48      -1.7350      1.00000
     49      -1.6919      1.00000
     50      -1.6035      1.00000
     51      -1.5827      1.00000
     52      -1.5029      1.00000
     53      -1.4659      1.00000
     54      -1.3875      1.00000
     55      -1.3278      1.00000
     56      -1.1885      1.00000
     57      -0.8021      1.00000
     58      -0.7424      1.00000
     59      -0.7028      1.00000
     60      -0.5780      1.00000
     61      -0.3790      1.00000
     62      -0.2993      1.00000
     63      -0.0633      1.00000
     64       0.0241      0.99933
     65       0.1339      0.54094
     66       0.2579      0.00033
     67       0.3177      0.00000
     68       0.6119      0.00000
     69       1.7481      0.00000
     70       2.1597      0.00000
     71       2.2305      0.00000
     72       2.3552      0.00000
     73       3.0883      0.00000
     74       3.1423      0.00000
     75       4.7376      0.00000
     76       4.8574      0.00000
     77       5.0459      0.00000
     78       5.6495      0.00000
     79       6.4728      0.00000
     80       6.8589      0.00000
     81       7.3715      0.00000
     82       7.4876      0.00000
     83       7.5497      0.00000
     84       7.5983      0.00000
     85       7.8688      0.00000
     86       7.9827      0.00000
     87       8.0345      0.00000
     88       8.0892      0.00000
     89       8.4318      0.00000
     90       8.7048      0.00000
     91       9.3547      0.00000
     92       9.4990      0.00000
     93       9.5668      0.00000
     94       9.7054      0.00000
     95       9.8276      0.00000
     96       9.9039      0.00000
     97      10.0251      0.00000
     98      10.2047      0.00000
     99      10.4929      0.00000
    100      10.7728      0.00000
    101      11.0240      0.00000
    102      11.1286      0.00000
    103      11.6144      0.00000
    104      11.6646      0.00000
    105      11.9950      0.00000
    106      12.2169      0.00000
    107      12.4018      0.00000
    108      12.5794      0.00000
    109      12.6275      0.00000
    110      12.7601      0.00000
    111      12.8615      0.00000
    112      12.9838      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9477      1.00000
      2      -7.5980      1.00000
      3      -7.3794      1.00000
      4      -6.9422      1.00000
      5      -6.1076      1.00000
      6      -6.0724      1.00000
      7      -5.6522      1.00000
      8      -5.6073      1.00000
      9      -5.5548      1.00000
     10      -5.5069      1.00000
     11      -5.4078      1.00000
     12      -5.3862      1.00000
     13      -4.9745      1.00000
     14      -4.9099      1.00000
     15      -4.8400      1.00000
     16      -4.7275      1.00000
     17      -4.6767      1.00000
     18      -4.6227      1.00000
     19      -4.3559      1.00000
     20      -4.2888      1.00000
     21      -4.1762      1.00000
     22      -4.1529      1.00000
     23      -4.1128      1.00000
     24      -4.0616      1.00000
     25      -3.7130      1.00000
     26      -3.6620      1.00000
     27      -3.5827      1.00000
     28      -3.5003      1.00000
     29      -3.4388      1.00000
     30      -3.3034      1.00000
     31      -3.2687      1.00000
     32      -3.2302      1.00000
     33      -3.1256      1.00000
     34      -2.9709      1.00000
     35      -2.9382      1.00000
     36      -2.8940      1.00000
     37      -2.8768      1.00000
     38      -2.8539      1.00000
     39      -2.7022      1.00000
     40      -2.6406      1.00000
     41      -2.5786      1.00000
     42      -2.5102      1.00000
     43      -2.3512      1.00000
     44      -2.0808      1.00000
     45      -2.0164      1.00000
     46      -1.8973      1.00000
     47      -1.7413      1.00000
     48      -1.7333      1.00000
     49      -1.6738      1.00000
     50      -1.6033      1.00000
     51      -1.5800      1.00000
     52      -1.4920      1.00000
     53      -1.4555      1.00000
     54      -1.3901      1.00000
     55      -1.3571      1.00000
     56      -1.1927      1.00000
     57      -0.8165      1.00000
     58      -0.7435      1.00000
     59      -0.6843      1.00000
     60      -0.5629      1.00000
     61      -0.3898      1.00000
     62      -0.2894      1.00000
     63      -0.0648      1.00000
     64       0.0273      0.99909
     65       0.1341      0.53891
     66       0.2591      0.00029
     67       0.3198      0.00000
     68       0.5942      0.00000
     69       1.7459      0.00000
     70       2.1576      0.00000
     71       2.2304      0.00000
     72       2.3483      0.00000
     73       3.0838      0.00000
     74       3.1498      0.00000
     75       4.7011      0.00000
     76       4.8731      0.00000
     77       5.0457      0.00000
     78       5.6677      0.00000
     79       6.4852      0.00000
     80       6.8570      0.00000
     81       7.3712      0.00000
     82       7.5013      0.00000
     83       7.5497      0.00000
     84       7.5673      0.00000
     85       7.8702      0.00000
     86       8.0056      0.00000
     87       8.0346      0.00000
     88       8.0742      0.00000
     89       8.4653      0.00000
     90       8.6609      0.00000
     91       9.3101      0.00000
     92       9.4712      0.00000
     93       9.6996      0.00000
     94       9.7215      0.00000
     95       9.8136      0.00000
     96       9.9223      0.00000
     97      10.0401      0.00000
     98      10.1580      0.00000
     99      10.4694      0.00000
    100      10.7485      0.00000
    101      11.0248      0.00000
    102      11.1203      0.00000
    103      11.5346      0.00000
    104      11.7055      0.00000
    105      12.0316      0.00000
    106      12.1922      0.00000
    107      12.4990      0.00000
    108      12.5740      0.00000
    109      12.7573      0.00000
    110      12.7660      0.00000
    111      12.8347      0.00000
    112      12.9473      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9478      1.00000
      2      -7.5913      1.00000
      3      -7.3787      1.00000
      4      -6.9518      1.00000
      5      -6.1146      1.00000
      6      -6.0623      1.00000
      7      -5.6653      1.00000
      8      -5.5952      1.00000
      9      -5.5632      1.00000
     10      -5.5102      1.00000
     11      -5.4269      1.00000
     12      -5.3852      1.00000
     13      -4.9592      1.00000
     14      -4.9038      1.00000
     15      -4.7975      1.00000
     16      -4.7344      1.00000
     17      -4.6765      1.00000
     18      -4.6218      1.00000
     19      -4.3493      1.00000
     20      -4.2358      1.00000
     21      -4.1913      1.00000
     22      -4.1349      1.00000
     23      -4.1084      1.00000
     24      -4.0434      1.00000
     25      -3.8434      1.00000
     26      -3.6953      1.00000
     27      -3.5213      1.00000
     28      -3.4845      1.00000
     29      -3.4675      1.00000
     30      -3.3187      1.00000
     31      -3.2674      1.00000
     32      -3.2357      1.00000
     33      -3.1241      1.00000
     34      -2.9710      1.00000
     35      -2.9352      1.00000
     36      -2.9009      1.00000
     37      -2.8761      1.00000
     38      -2.8603      1.00000
     39      -2.7108      1.00000
     40      -2.6374      1.00000
     41      -2.5908      1.00000
     42      -2.5103      1.00000
     43      -2.3174      1.00000
     44      -2.0719      1.00000
     45      -2.0363      1.00000
     46      -2.0057      1.00000
     47      -1.7421      1.00000
     48      -1.7243      1.00000
     49      -1.6843      1.00000
     50      -1.6112      1.00000
     51      -1.5833      1.00000
     52      -1.4861      1.00000
     53      -1.4036      1.00000
     54      -1.3868      1.00000
     55      -1.3419      1.00000
     56      -0.9945      1.00000
     57      -0.8663      1.00000
     58      -0.7451      1.00000
     59      -0.7212      1.00000
     60      -0.6707      1.00000
     61      -0.3513      1.00000
     62      -0.2089      1.00000
     63      -0.0629      1.00000
     64      -0.0096      0.99998
     65       0.1337      0.54372
     66       0.2609      0.00024
     67       0.3202      0.00000
     68       0.6058      0.00000
     69       1.7721      0.00000
     70       2.1455      0.00000
     71       2.2223      0.00000
     72       2.3239      0.00000
     73       3.0548      0.00000
     74       3.1536      0.00000
     75       4.7529      0.00000
     76       4.8028      0.00000
     77       5.0447      0.00000
     78       5.6495      0.00000
     79       6.5834      0.00000
     80       6.7621      0.00000
     81       7.4417      0.00000
     82       7.4479      0.00000
     83       7.5402      0.00000
     84       7.5769      0.00000
     85       7.8249      0.00000
     86       7.9683      0.00000
     87       8.0324      0.00000
     88       8.0903      0.00000
     89       8.4510      0.00000
     90       8.7590      0.00000
     91       9.3003      0.00000
     92       9.4651      0.00000
     93       9.6566      0.00000
     94       9.7511      0.00000
     95       9.8191      0.00000
     96       9.8768      0.00000
     97      10.0490      0.00000
     98      10.2727      0.00000
     99      10.4705      0.00000
    100      10.7668      0.00000
    101      11.0653      0.00000
    102      11.2033      0.00000
    103      11.5722      0.00000
    104      11.7448      0.00000
    105      12.0555      0.00000
    106      12.1316      0.00000
    107      12.4608      0.00000
    108      12.5841      0.00000
    109      12.6648      0.00000
    110      12.7630      0.00000
    111      12.8740      0.00000
    112      12.9851      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.685   0.004  -0.004  -0.008  -0.001  -6.783   0.004  -0.003
  0.004  -6.512   0.002  -0.005  -0.013   0.004  -6.614   0.002
 -0.004   0.002  -6.493   0.005  -0.002  -0.003   0.002  -6.596
 -0.008  -0.005   0.005  -6.517   0.004  -0.008  -0.004   0.004
 -0.001  -0.013  -0.002   0.004  -6.684  -0.001  -0.012  -0.002
 -6.783   0.004  -0.003  -0.008  -0.001  -6.864   0.004  -0.003
  0.004  -6.614   0.002  -0.004  -0.012   0.004  -6.700   0.002
 -0.003   0.002  -6.596   0.004  -0.002  -0.003   0.002  -6.683
 -0.008  -0.004   0.004  -6.619   0.004  -0.008  -0.004   0.004
 -0.001  -0.012  -0.002   0.004  -6.781  -0.001  -0.012  -0.002
 -0.000  -0.001  -0.058  -0.002  -0.000  -0.000  -0.001  -0.057
 -0.000  -0.002  -0.086  -0.003  -0.001  -0.000  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.002   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.659   0.005   0.002  -0.006   0.001  -6.757   0.005   0.002
  0.005  -6.488   0.003  -0.000  -0.012   0.005  -6.591   0.003
  0.002   0.003  -6.466   0.005   0.001   0.002   0.003  -6.569
 -0.006  -0.000   0.005  -6.487   0.005  -0.006  -0.000   0.005
  0.001  -0.012   0.001   0.005  -6.660   0.001  -0.011   0.001
 -6.757   0.005   0.002  -0.006   0.001  -6.839   0.005   0.002
  0.005  -6.591   0.003  -0.000  -0.011   0.005  -6.677   0.003
  0.002   0.003  -6.569   0.005   0.001   0.002   0.003  -6.656
 -0.006  -0.000   0.005  -6.590   0.005  -0.006  -0.000   0.005
  0.001  -0.011   0.001   0.005  -6.758   0.001  -0.011   0.001
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.088  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.577   0.022  -0.088  -0.225  -0.002  -1.730  -0.016   0.059   0.036   0.001  -0.012   0.003   0.001   0.000  -0.055   0.000
  0.022   4.546   0.055  -0.085  -0.256  -0.014  -2.632  -0.034   0.056   0.072   0.023  -0.009  -0.273  -0.002   0.000   0.019
 -0.088   0.055   4.572   0.107  -0.050   0.063  -0.035  -2.992  -0.070   0.035   1.052  -0.175   0.004  -0.390   0.002   0.000
 -0.225  -0.085   0.107   4.455   0.017   0.051   0.056  -0.068  -2.572  -0.011   0.045  -0.017   0.000  -0.008  -0.274   0.000
 -0.002  -0.256  -0.050   0.017   2.579   0.001   0.059   0.033  -0.013  -1.731  -0.005   0.001  -0.056  -0.000   0.001   0.003
 -1.730  -0.014   0.063   0.051   0.001   2.478   0.010  -0.042   0.087  -0.001   0.008  -0.001  -0.001  -0.001   0.054  -0.000
 -0.016  -2.632  -0.035   0.056   0.059   0.010   2.596   0.023  -0.037   0.071  -0.011   0.003   0.263   0.001   0.000  -0.019
  0.059  -0.034  -2.992  -0.068   0.033  -0.042   0.023   3.201   0.045  -0.024  -0.840   0.084  -0.003   0.425  -0.002   0.000
  0.036   0.056  -0.070  -2.572  -0.013   0.087  -0.037   0.045   2.557   0.008  -0.024   0.006   0.000   0.004   0.264   0.000
  0.001   0.072   0.035  -0.011  -1.731  -0.001   0.071  -0.024   0.008   2.479   0.003  -0.001   0.055  -0.000  -0.000  -0.003
 -0.012   0.023   1.052   0.045  -0.005   0.008  -0.011  -0.840  -0.024   0.003   2.412  -0.499   0.000   0.190  -0.000  -0.000
  0.003  -0.009  -0.175  -0.017   0.001  -0.001   0.003   0.084   0.006  -0.001  -0.499   0.126   0.000  -0.074   0.000  -0.000
  0.001  -0.273   0.004   0.000  -0.056  -0.001   0.263  -0.003   0.000   0.055   0.000   0.000   0.256  -0.000  -0.002  -0.014
  0.000  -0.002  -0.390  -0.008  -0.000  -0.001   0.001   0.425   0.004  -0.000   0.190  -0.074  -0.000   0.161   0.001   0.000
 -0.055   0.000   0.002  -0.274   0.001   0.054   0.000  -0.002   0.264  -0.000  -0.000   0.000  -0.002   0.001   0.254   0.000
  0.000   0.019   0.000   0.000   0.003  -0.000  -0.019   0.000   0.000  -0.003  -0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.005   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.219   0.040   0.132   0.060   0.068  -0.137  -0.024  -0.082  -0.036  -0.046   0.016  -0.004  -0.002  -0.005  -0.004   0.000
  0.040   0.150   0.015   0.087   0.016  -0.027  -0.088  -0.009  -0.056  -0.010  -0.002  -0.001   0.000   0.001  -0.002   0.000
  0.132   0.015   0.193   0.021   0.078  -0.090  -0.009  -0.110  -0.013  -0.053   0.021   0.002  -0.003  -0.009  -0.005   0.000
  0.060   0.087   0.021   0.248   0.042  -0.040  -0.056  -0.012  -0.150  -0.028  -0.003  -0.001  -0.002   0.002  -0.002   0.000
  0.068   0.016   0.078   0.042   0.140  -0.046  -0.009  -0.048  -0.026  -0.083   0.009  -0.002  -0.001  -0.003  -0.002   0.000
 -0.137  -0.027  -0.090  -0.040  -0.046   0.078   0.016   0.055   0.023   0.031  -0.010   0.002   0.001   0.004   0.003  -0.000
 -0.024  -0.088  -0.009  -0.056  -0.009   0.016   0.045   0.005   0.035   0.006   0.000   0.001  -0.001  -0.001   0.001  -0.000
 -0.082  -0.009  -0.110  -0.012  -0.048   0.055   0.005   0.055   0.007   0.032  -0.014  -0.001   0.002   0.004   0.003  -0.000
 -0.036  -0.056  -0.013  -0.150  -0.026   0.023   0.035   0.007   0.084   0.017   0.001   0.001   0.001  -0.001   0.000  -0.000
 -0.046  -0.010  -0.053  -0.028  -0.083   0.031   0.006   0.032   0.017   0.042  -0.006   0.001   0.001   0.002   0.002  -0.000
  0.016  -0.002   0.021  -0.003   0.009  -0.010   0.000  -0.014   0.001  -0.006  -0.010   0.005  -0.000  -0.003  -0.001  -0.000
 -0.004  -0.001   0.002  -0.001  -0.002   0.002   0.001  -0.001   0.001   0.001   0.005  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000  -0.003  -0.002  -0.001   0.001  -0.001   0.002   0.001   0.001  -0.000   0.000  -0.002   0.000   0.000   0.000
 -0.005   0.001  -0.009   0.002  -0.003   0.004  -0.001   0.004  -0.001   0.002  -0.003   0.000   0.000  -0.001   0.000  -0.000
 -0.004  -0.002  -0.005  -0.002  -0.002   0.003   0.001   0.003   0.000   0.002  -0.001   0.000   0.000   0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.036         0.036
    CHARGE:  cpu time      0.4129: real time      0.4129
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7220: real time      2.7225
    STRESS:  cpu time      4.4621: real time      4.4627
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1248: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   36354.29774 36291.80349-43033.20765    -1.28215    -0.10634    33.43736
  Hartree 38362.77078 38352.32641-37626.14539    -0.45062    -0.06250     3.19276
  E(xc)    -563.97911  -564.24275  -569.51342    -0.00443    -0.00692     0.19418
  Local  -76936.79371-76884.70967 78337.72849     1.57547     0.05350   -26.05883
  n-local    21.50144    21.84713    25.40611     0.02404    -0.02983    -1.18894
  augment   624.60188   626.07243   662.79456     0.02742     0.06872    -0.42735
  Kinetic  1853.35027  1870.45024  1946.16610     0.08766     0.12852    -8.07651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.12804   -15.33006    14.35148    -0.02260     0.04514     1.07267
  in kB     -38.50031   -44.95815    42.08827    -0.06627     0.13240     3.14579
  external pressure =      -13.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.110E+00 -.731E-01 0.189E+04   0.681E-01 0.710E-01 -.189E+04   0.303E-01 0.567E-02 -.111E+01   0.752E-05 0.434E-04 0.943E-03
   0.906E-01 -.742E-01 0.189E+04   -.638E-01 0.189E-01 -.189E+04   -.147E-01 0.361E-01 -.111E+01   -.594E-05 0.813E-04 0.916E-03
   -.157E-01 0.130E+00 0.189E+04   -.430E-01 -.828E-01 -.189E+04   0.394E-01 -.326E-01 -.113E+01   0.331E-04 -.674E-04 0.827E-03
   -.255E-02 -.700E-02 0.189E+04   0.400E-01 -.702E-02 -.189E+04   -.799E-02 0.124E-01 -.238E+01   -.423E-04 -.584E-04 0.813E-03
   0.104E+01 -.180E+01 0.131E+03   -.107E+01 0.140E+01 -.131E+03   0.123E-02 0.408E+00 0.306E+00   -.221E-04 0.123E-03 0.170E-02
   -.723E+00 -.147E+00 0.128E+03   0.734E+00 0.139E+00 -.128E+03   -.129E-02 0.176E-01 0.459E+00   0.239E-04 0.853E-04 0.170E-02
   0.960E+00 0.134E+00 0.129E+03   -.638E+00 0.767E-01 -.129E+03   -.330E+00 -.203E+00 0.220E+00   -.213E-04 -.877E-04 0.155E-02
   -.178E+01 0.181E+01 0.133E+03   0.145E+01 -.164E+01 -.132E+03   0.342E+00 -.213E+00 0.288E+00   0.368E-04 -.122E-03 0.168E-02
   0.562E+01 0.141E+00 -.149E+04   -.505E+01 -.137E+00 0.150E+04   -.584E+00 -.183E-02 -.467E+00   -.297E-03 0.448E-04 0.710E-03
   -.775E+01 -.125E+01 -.163E+04   0.768E+01 0.117E+01 0.163E+04   0.244E+00 0.786E-01 0.118E+01   -.124E-03 0.684E-04 0.112E-02
   -.192E+01 -.341E+01 -.164E+04   0.183E+01 0.342E+01 0.164E+04   0.186E+00 0.404E-01 0.140E+01   0.305E-04 -.137E-03 0.106E-02
   0.301E+00 0.443E+01 -.164E+04   -.267E+00 -.437E+01 0.164E+04   0.612E-01 -.110E+00 0.143E+01   0.166E-04 0.225E-04 0.103E-02
   0.442E+02 0.570E-01 -.139E+04   -.863E+02 -.807E-01 0.138E+04   0.385E+02 0.259E-01 0.442E+00   -.564E-03 -.456E-05 0.223E-02
   -.703E+02 -.777E-02 -.270E+03   0.816E+02 0.104E-01 0.278E+03   -.798E+01 -.380E-03 -.630E+01   0.914E-05 -.408E-06 0.247E-03
 -----------------------------------------------------------------------------------------------
   -.304E+02 -.634E-01 0.676E+01   -.142E-13 0.121E-13 -.739E-12   0.304E+02 0.634E-01 -.678E+01   -.918E-03 -.928E-05 0.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.011256      0.003591     -0.874519
      4.15779      0.80017      8.00000         0.012023     -0.019141     -0.867554
      2.77186      3.20067      8.00000        -0.019207      0.014049     -0.896231
      5.54372      3.20067      8.00000         0.029473     -0.001719     -1.551532
      5.54372      1.60033     10.26321        -0.027841      0.009613      0.518008
      2.77186      1.60033     10.26321         0.009767      0.010270      0.402798
      6.92965      4.00083     10.26321        -0.007524      0.007372      0.566379
      4.15779      4.00083     10.26321         0.013139     -0.036056      0.437027
      0.03607      0.00100     12.59070        -0.014159      0.001594      1.398501
      5.54742      4.79885     12.57460         0.174206     -0.000062      0.428931
      6.92924      2.40300     12.57503         0.096003      0.051660      0.443106
      4.15933      2.39927     12.57675         0.095777     -0.045590      0.471911
      8.24929      4.80099     14.59719        -3.683039      0.002179     -1.920756
      0.67400      0.00006     15.13717         3.332637      0.002240      1.443932
 -----------------------------------------------------------------------------------
    total drift:                               -0.000241      0.000019      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -79.91851476 eV

  energy  without entropy=      -79.89538034  energy(sigma->0) =      -79.90694755
 d Force = 0.7138039E-01[ 0.686E-01, 0.741E-01]  d Energy = 0.7145983E-01-0.794E-04
 d Force = 0.5651266E+02[ 0.565E+02, 0.565E+02]  d Ewald  = 0.5651312E+02-0.453E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0340: real time      3.0346


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.071460  1 .order   -0.071380   -0.074118   -0.068643
  (g-gl).g = 0.122E+01      g.g   = 0.123E+01  gl.gl    = 0.303E+00
 g(Force)  = 0.123E+01   g(Stress)= 0.000E+00 ortho     = 0.141E-01
 gamma     =   4.00738
 trial     =   0.05763
 opt step  =   0.23052  (harmonic =   0.78022) maximal distance =0.03882133
 next E    =   -80.348783   (d E  =  -0.50173)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2908: real time      0.2908
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3344: real time      0.3345
     LOOP+:  cpu time    111.0349: real time    111.0590


--------------------------------------- Ionic step        5  -------------------------------------------




--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1122
    SETDIJ:  cpu time      2.9016: real time      2.9017
     EDDAV:  cpu time      2.2393: real time      2.2398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3342: real time      0.3342
    MIXING:  cpu time      0.1013: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time      5.6892: real time      5.6900

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1475052E+00  (-0.2292663E+01)
 number of electron     127.0000016 magnetization       1.6754924
 augmentation part       37.9469951 magnetization       0.9369504

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010920 electrons x Angstroem
 Tr[quadrupol]      -639.690913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.122835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13901E+00    rms(broyden)= 0.13881E+00
  rms(prec ) = 0.14484E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.24548201
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38922.31527775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.70630847
  PAW double counting   =     11197.88025081   -10892.59622821
  entropy T*S    EENTRO =        -0.02548802
  eigenvalues    EBANDS =      -439.47783602
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.06601955 eV

  energy without entropy =      -80.04053153  energy(sigma->0) =      -80.05327554


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.9083: real time      2.9088
     EDDAV:  cpu time      2.5015: real time      2.5018
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1030: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      5.9585: real time      5.9594

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.3286776E-01  (-0.4777044E-01)
 number of electron     127.0000016 magnetization       1.6714966
 augmentation part       37.9162373 magnetization       0.8817245

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.021422 electrons x Angstroem
 Tr[quadrupol]      -639.742313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000076 eV
 added-field ion interaction          0.240971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88710E-01    rms(broyden)= 0.88671E-01
  rms(prec ) = 0.96497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.36356207
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38922.11202873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.58911200
  PAW double counting   =     11186.74440663   -10881.34195346
  entropy T*S    EENTRO =        -0.02520251
  eigenvalues    EBANDS =      -439.83355248
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09888732 eV

  energy without entropy =      -80.07368481  energy(sigma->0) =      -80.08628606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.9115: real time      2.9119
     EDDAV:  cpu time      2.4055: real time      2.4058
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      5.8640: real time      5.8649

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1995527E-02  (-0.4052342E-02)
 number of electron     127.0000016 magnetization       1.6680105
 augmentation part       37.9318538 magnetization       0.9099024

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.002674 electrons x Angstroem
 Tr[quadrupol]      -639.684214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.030080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88652E-01    rms(broyden)= 0.88646E-01
  rms(prec ) = 0.10874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5202
  0.7306  0.3098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.09258589
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38921.18207791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63032267
  PAW double counting   =     11177.34209558   -10871.93363235
  entropy T*S    EENTRO =        -0.02405488
  eigenvalues    EBANDS =      -440.53889996
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09689179 eV

  energy without entropy =      -80.07283690  energy(sigma->0) =      -80.08486435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9065: real time      2.9076
     EDDAV:  cpu time      2.3499: real time      2.3502
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3524: real time      0.3525
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.8257: real time      5.8273

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3964124E-02  (-0.2905414E-02)
 number of electron     127.0000016 magnetization       1.6530507
 augmentation part       37.9367186 magnetization       0.9082765

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.017864 electrons x Angstroem
 Tr[quadrupol]      -639.683573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000053 eV
 added-field ion interaction          0.200951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54984E-01    rms(broyden)= 0.54984E-01
  rms(prec ) = 0.67507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  1.1799  0.5350  0.1935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.32356499
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38920.98488605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63263129
  PAW double counting   =     11174.57685689   -10869.15767065
  entropy T*S    EENTRO =        -0.02537772
  eigenvalues    EBANDS =      -440.97481558
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09292766 eV

  energy without entropy =      -80.06754994  energy(sigma->0) =      -80.08023880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1191: real time      0.1192
    SETDIJ:  cpu time      2.9121: real time      2.9125
     EDDAV:  cpu time      2.3525: real time      2.3528
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3346: real time      0.3346
    MIXING:  cpu time      0.1051: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      5.8242: real time      5.8251

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2525224E-02  (-0.1461774E-02)
 number of electron     127.0000016 magnetization       1.6441903
 augmentation part       37.9333472 magnetization       0.8554892

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.003312 electrons x Angstroem
 Tr[quadrupol]      -639.669477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.037256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52122E-01    rms(broyden)= 0.52121E-01
  rms(prec ) = 0.61328E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  1.9646  0.7220  0.3874  0.1666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.15992052
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38920.95191155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63747828
  PAW double counting   =     11166.25004231   -10860.78391232
  entropy T*S    EENTRO =        -0.02513645
  eigenvalues    EBANDS =      -440.89365240
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09040244 eV

  energy without entropy =      -80.06526599  energy(sigma->0) =      -80.07783422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.9070: real time      2.9074
     EDDAV:  cpu time      2.3305: real time      2.3308
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3330
    MIXING:  cpu time      0.1064: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.7901: real time      5.7910

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1736131E-02  (-0.6359464E-03)
 number of electron     127.0000016 magnetization       1.6338307
 augmentation part       37.9322943 magnetization       0.8924861

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009926 electrons x Angstroem
 Tr[quadrupol]      -639.666620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.111661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21528E-01    rms(broyden)= 0.21528E-01
  rms(prec ) = 0.23302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8404
  2.3086  0.6974  0.6974  0.3357  0.1628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.23431181
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38920.89084585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63549410
  PAW double counting   =     11160.06154897   -10854.55935245
  entropy T*S    EENTRO =        -0.02511292
  eigenvalues    EBANDS =      -441.06147914
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.08866631 eV

  energy without entropy =      -80.06355339  energy(sigma->0) =      -80.07610985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9039: real time      2.9042
     EDDAV:  cpu time      2.3901: real time      2.3905
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3330
    MIXING:  cpu time      0.1075: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time      5.8469: real time      5.8478

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1099808E-02  (-0.1178398E-03)
 number of electron     127.0000016 magnetization       1.6305032
 augmentation part       37.9334645 magnetization       0.8718652

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007450 electrons x Angstroem
 Tr[quadrupol]      -639.647090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.083800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10880E-01    rms(broyden)= 0.10880E-01
  rms(prec ) = 0.11390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2795  0.7794  0.6951  0.1626  0.4193  0.3159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.20645742
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38920.42988465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63676013
  PAW double counting   =     11157.30705827   -10851.79390278
  entropy T*S    EENTRO =        -0.02492528
  eigenvalues    EBANDS =      -441.50589876
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.08756650 eV

  energy without entropy =      -80.06264122  energy(sigma->0) =      -80.07510386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0886
    SETDIJ:  cpu time      2.9054: real time      2.9057
     EDDAV:  cpu time      2.4129: real time      2.4131
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3337
    MIXING:  cpu time      0.1088: real time      0.1089
    --------------------------------------------
      LOOP:  cpu time      5.8500: real time      5.8507

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.4246889E-03  (-0.1521096E-04)
 number of electron     127.0000016 magnetization       1.6230325
 augmentation part       37.9329553 magnetization       0.8673253

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005946 electrons x Angstroem
 Tr[quadrupol]      -639.645567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.066887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73196E-02    rms(broyden)= 0.73196E-02
  rms(prec ) = 0.86717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.3128  0.8748  0.8748  0.6362  0.1630  0.3707  0.3101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.18954789
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38920.42790458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63636138
  PAW double counting   =     11157.21039267   -10851.69649671
  entropy T*S    EENTRO =        -0.02509287
  eigenvalues    EBANDS =      -441.49156814
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.08799119 eV

  energy without entropy =      -80.06289832  energy(sigma->0) =      -80.07544476


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9060: real time      2.9065
     EDDAV:  cpu time      2.3810: real time      2.3819
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3419: real time      0.3421
    MIXING:  cpu time      0.1110: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time      5.8512: real time      5.8528

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.8533537E-03  (-0.8827041E-05)
 number of electron     127.0000016 magnetization       1.6138633
 augmentation part       37.9333353 magnetization       0.8608932

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005833 electrons x Angstroem
 Tr[quadrupol]      -639.636570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.065611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44550E-02    rms(broyden)= 0.44549E-02
  rms(prec ) = 0.46759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8727
  2.2968  1.4856  1.0707  0.6373  0.6373  0.1630  0.3726  0.3182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.18827233
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38920.23046730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63550303
  PAW double counting   =     11156.83752559   -10851.32303123
  entropy T*S    EENTRO =        -0.02514108
  eigenvalues    EBANDS =      -441.68827505
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.08884454 eV

  energy without entropy =      -80.06370347  energy(sigma->0) =      -80.07627401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1197: real time      0.1198
    SETDIJ:  cpu time      2.9036: real time      2.9042
     EDDAV:  cpu time      2.3828: real time      2.3832
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3505: real time      0.3506
    MIXING:  cpu time      0.1115: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time      5.8690: real time      5.8702

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1077008E-02  (-0.4793773E-05)
 number of electron     127.0000016 magnetization       1.6083250
 augmentation part       37.9332825 magnetization       0.8574390

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005018 electrons x Angstroem
 Tr[quadrupol]      -639.628157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.056444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41226E-02    rms(broyden)= 0.41226E-02
  rms(prec ) = 0.42592E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8674
  2.4130  1.7685  1.0376  0.6656  0.6656  0.1630  0.4125  0.3684  0.3123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.17910656
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38920.07202905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63374538
  PAW double counting   =     11156.58617708   -10851.07124227
  entropy T*S    EENTRO =        -0.02510948
  eigenvalues    EBANDS =      -441.83733893
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.08992155 eV

  energy without entropy =      -80.06481207  energy(sigma->0) =      -80.07736681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.9029: real time      2.9036
     EDDAV:  cpu time      2.3961: real time      2.3964
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3333
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      5.8588: real time      5.8600

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.5434986E-03  (-0.1491399E-05)
 number of electron     127.0000016 magnetization       1.5976309
 augmentation part       37.9332279 magnetization       0.8467360

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004389 electrons x Angstroem
 Tr[quadrupol]      -639.623340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.049372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28379E-02    rms(broyden)= 0.28379E-02
  rms(prec ) = 0.29132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9275
  2.7353  1.8864  1.0616  1.0616  0.6574  0.6574  0.1630  0.3873  0.3196  0.3454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.17203563
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.98943858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63288150
  PAW double counting   =     11156.39717666   -10850.88157839
  entropy T*S    EENTRO =        -0.02513576
  eigenvalues    EBANDS =      -441.91317527
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09046505 eV

  energy without entropy =      -80.06532929  energy(sigma->0) =      -80.07789717


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.9026: real time      2.9030
     EDDAV:  cpu time      2.3669: real time      2.3673
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3319
    MIXING:  cpu time      0.1149: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time      5.8272: real time      5.8281

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.8867992E-03  (-0.1169472E-05)
 number of electron     127.0000016 magnetization       1.5884206
 augmentation part       37.9331701 magnetization       0.8400257

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.003074 electrons x Angstroem
 Tr[quadrupol]      -639.614260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.034579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25202E-02    rms(broyden)= 0.25202E-02
  rms(prec ) = 0.27483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9528
  3.1072  1.9797  1.1965  1.1965  0.6617  0.6617  0.1630  0.4626  0.3930  0.3121
  0.3468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.15724382
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.84380115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63148524
  PAW double counting   =     11156.20475187   -10850.68865532
  entropy T*S    EENTRO =        -0.02514076
  eigenvalues    EBANDS =      -442.04400472
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09135185 eV

  energy without entropy =      -80.06621109  energy(sigma->0) =      -80.07878147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.9020: real time      2.9025
     EDDAV:  cpu time      2.4110: real time      2.4113
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3325
    MIXING:  cpu time      0.1171: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      5.8733: real time      5.8743

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.4808465E-03  (-0.7288323E-06)
 number of electron     127.0000016 magnetization       1.5713372
 augmentation part       37.9331769 magnetization       0.8237890

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002016 electrons x Angstroem
 Tr[quadrupol]      -639.606481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.022679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17653E-02    rms(broyden)= 0.17653E-02
  rms(prec ) = 0.19711E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1619
  5.0759  2.3316  1.3293  1.3293  0.9073  0.6607  0.6607  0.1630  0.4506  0.3778
  0.3147  0.3414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.14534499
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.71903412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.63039889
  PAW double counting   =     11156.18792381   -10850.67207231
  entropy T*S    EENTRO =        -0.02515459
  eigenvalues    EBANDS =      -442.15600853
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09183270 eV

  energy without entropy =      -80.06667810  energy(sigma->0) =      -80.07925540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.9028: real time      2.9031
     EDDAV:  cpu time      2.3877: real time      2.3885
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      5.8532: real time      5.8545

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.5516741E-03  (-0.1284340E-05)
 number of electron     127.0000016 magnetization       1.5630737
 augmentation part       37.9333501 magnetization       0.8190113

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000123 electrons x Angstroem
 Tr[quadrupol]      -639.590915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.001387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95159E-03    rms(broyden)= 0.95156E-03
  rms(prec ) = 0.98256E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4090
  8.3345  2.4935  1.5409  1.1727  1.1727  0.6953  0.6953  0.1630  0.5943  0.4281
  0.3724  0.3149  0.3399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.12405339
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.46107801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62873682
  PAW double counting   =     11156.31471069   -10850.79969535
  entropy T*S    EENTRO =        -0.02518390
  eigenvalues    EBANDS =      -442.39069716
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09238437 eV

  energy without entropy =      -80.06720047  energy(sigma->0) =      -80.07979242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1124
    SETDIJ:  cpu time      2.9064: real time      2.9067
     EDDAV:  cpu time      2.2729: real time      2.2733
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3328
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      5.7462: real time      5.7471

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1338319E-03  (-0.3439901E-06)
 number of electron     127.0000016 magnetization       1.5614187
 augmentation part       37.9333585 magnetization       0.8187214

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000837 electrons x Angstroem
 Tr[quadrupol]      -639.583790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.009419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57538E-03    rms(broyden)= 0.57536E-03
  rms(prec ) = 0.65704E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4347
  9.1943  2.5664  1.6294  1.2095  1.2095  0.8020  0.6740  0.6740  0.1630  0.5089
  0.4299  0.3151  0.3707  0.3398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11324718
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.35721245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62812470
  PAW double counting   =     11156.37852390   -10850.86354811
  entropy T*S    EENTRO =        -0.02518770
  eigenvalues    EBANDS =      -442.48323489
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09251820 eV

  energy without entropy =      -80.06733050  energy(sigma->0) =      -80.07992435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1131
    SETDIJ:  cpu time      2.9081: real time      2.9086
     EDDAV:  cpu time      1.9771: real time      1.9775
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3328
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      5.4550: real time      5.4559

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1319488E-04  (-0.5889333E-07)
 number of electron     127.0000016 magnetization       1.5611294
 augmentation part       37.9333083 magnetization       0.8186799

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001047 electrons x Angstroem
 Tr[quadrupol]      -639.582617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.011775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32531E-03    rms(broyden)= 0.32531E-03
  rms(prec ) = 0.37475E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4028
  9.3705  2.5723  1.7578  1.2152  1.2152  0.8888  0.6968  0.6968  0.1630  0.5411
  0.4476  0.4476  0.3149  0.3736  0.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11089113
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.35311336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62809982
  PAW double counting   =     11156.40544276   -10850.89025999
  entropy T*S    EENTRO =        -0.02519271
  eigenvalues    EBANDS =      -442.48514182
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09250501 eV

  energy without entropy =      -80.06731230  energy(sigma->0) =      -80.07990865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.9039: real time      2.9043
     EDDAV:  cpu time      1.9147: real time      1.9150
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3328
    MIXING:  cpu time      0.1255: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time      5.3873: real time      5.3883

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1624445E-05  (-0.2206677E-07)
 number of electron     127.0000016 magnetization       1.5608784
 augmentation part       37.9332928 magnetization       0.8183787

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001083 electrons x Angstroem
 Tr[quadrupol]      -639.582513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.012180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18909E-03    rms(broyden)= 0.18909E-03
  rms(prec ) = 0.21714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4061
  9.5734  2.5582  1.9983  1.3329  1.3329  0.8937  0.8937  0.1630  0.6629  0.6629
  0.5802  0.4360  0.3150  0.3406  0.3699  0.3836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11048661
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.36191823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62817576
  PAW double counting   =     11156.39628443   -10850.88091136
  entropy T*S    EENTRO =        -0.02519053
  eigenvalues    EBANDS =      -442.47620247
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09250663 eV

  energy without entropy =      -80.06731611  energy(sigma->0) =      -80.07991137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9035: real time      2.9040
     EDDAV:  cpu time      1.9067: real time      1.9070
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3327
    MIXING:  cpu time      0.1280: real time      0.1280
    --------------------------------------------
      LOOP:  cpu time      5.3822: real time      5.3830

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5251000E-05  (-0.1278998E-07)
 number of electron     127.0000016 magnetization       1.5607892
 augmentation part       37.9332871 magnetization       0.8182545

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001076 electrons x Angstroem
 Tr[quadrupol]      -639.582502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.012101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14175E-03    rms(broyden)= 0.14175E-03
  rms(prec ) = 0.16653E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3948
  9.5833  2.6210  2.2418  1.4274  1.4274  0.9577  0.9577  0.1630  0.6957  0.6957
  0.6297  0.4785  0.4434  0.3150  0.3403  0.3728  0.3614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11056517
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.37496478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62826834
  PAW double counting   =     11156.38671391   -10850.87117781
  entropy T*S    EENTRO =        -0.02518802
  eigenvalues    EBANDS =      -442.46349785
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09251188 eV

  energy without entropy =      -80.06732386  energy(sigma->0) =      -80.07991787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9066: real time      2.9070
     EDDAV:  cpu time      1.9400: real time      1.9403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3337
    MIXING:  cpu time      0.1304: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time      5.4220: real time      5.4229

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.7302391E-05  (-0.1176712E-07)
 number of electron     127.0000016 magnetization       1.5606309
 augmentation part       37.9332891 magnetization       0.8181802

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001014 electrons x Angstroem
 Tr[quadrupol]      -639.582629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.011407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11358E-03    rms(broyden)= 0.11358E-03
  rms(prec ) = 0.13890E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3869
  9.5993  2.7863  2.4053  1.4777  1.4777  1.0534  1.0534  0.7461  0.6906  0.6906
  0.1630  0.5684  0.4568  0.4220  0.3150  0.3710  0.3399  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11125982
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.38925502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62833653
  PAW double counting   =     11156.38676985   -10850.87117588
  entropy T*S    EENTRO =        -0.02518898
  eigenvalues    EBANDS =      -442.45003466
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09251919 eV

  energy without entropy =      -80.06733020  energy(sigma->0) =      -80.07992469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9043: real time      2.9053
     EDDAV:  cpu time      1.9438: real time      1.9440
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3331
    MIXING:  cpu time      0.1337: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time      5.4257: real time      5.4271

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.6065202E-05  (-0.6206894E-08)
 number of electron     127.0000016 magnetization       1.5603763
 augmentation part       37.9332920 magnetization       0.8179594

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000964 electrons x Angstroem
 Tr[quadrupol]      -639.582636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12050E-03    rms(broyden)= 0.12049E-03
  rms(prec ) = 0.16016E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3872
  9.6628  2.9996  2.5297  1.5615  1.5615  1.1368  1.1368  0.7799  0.7799  0.7155
  0.1630  0.6198  0.4872  0.4378  0.4193  0.3722  0.3150  0.3389  0.3389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11182258
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.39735338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62836908
  PAW double counting   =     11156.38309994   -10850.86749193
  entropy T*S    EENTRO =        -0.02519037
  eigenvalues    EBANDS =      -442.44255032
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09252525 eV

  energy without entropy =      -80.06733488  energy(sigma->0) =      -80.07993007


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9040: real time      2.9045
     EDDAV:  cpu time      1.9239: real time      1.9242
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3400: real time      0.3400
    MIXING:  cpu time      0.1361: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      5.4154: real time      5.4162

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.6508657E-05  (-0.5347693E-08)
 number of electron     127.0000016 magnetization       1.5602241
 augmentation part       37.9332955 magnetization       0.8178202

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000905 electrons x Angstroem
 Tr[quadrupol]      -639.582553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84194E-04    rms(broyden)= 0.84193E-04
  rms(prec ) = 0.12269E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4241
  9.7141  3.6761  2.5599  1.9459  1.4086  1.4086  1.0463  1.0463  0.1630  0.7704
  0.7704  0.6366  0.6366  0.4931  0.4383  0.3150  0.4033  0.3718  0.3404  0.3365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11248192
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.40402487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62840856
  PAW double counting   =     11156.37435979   -10850.85874253
  entropy T*S    EENTRO =        -0.02518990
  eigenvalues    EBANDS =      -442.43659389
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09253176 eV

  energy without entropy =      -80.06734186  energy(sigma->0) =      -80.07993681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.9078: real time      2.9082
     EDDAV:  cpu time      1.9273: real time      1.9275
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3317
    MIXING:  cpu time      0.1370: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      5.4146: real time      5.4156

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.4855108E-05  (-0.4270309E-08)
 number of electron     127.0000016 magnetization       1.5601569
 augmentation part       37.9332937 magnetization       0.8177770

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000823 electrons x Angstroem
 Tr[quadrupol]      -639.582556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.009253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53603E-04    rms(broyden)= 0.53603E-04
  rms(prec ) = 0.81211E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4868
  9.7385  5.0485  2.6131  2.1491  1.5038  1.5038  1.1065  1.1065  0.1630  0.8564
  0.8027  0.6676  0.6372  0.6372  0.4863  0.4372  0.3150  0.4017  0.3717  0.3406
  0.3369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11341344
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.41038285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62845287
  PAW double counting   =     11156.37173879   -10850.85613384
  entropy T*S    EENTRO =        -0.02519011
  eigenvalues    EBANDS =      -442.43120408
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09253661 eV

  energy without entropy =      -80.06734651  energy(sigma->0) =      -80.07994156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9011: real time      2.9015
     EDDAV:  cpu time      1.9287: real time      1.9291
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1400: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      5.4039: real time      5.4049

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3704561E-05  (-0.2133878E-08)
 number of electron     127.0000016 magnetization       1.5601398
 augmentation part       37.9332918 magnetization       0.8177665

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000728 electrons x Angstroem
 Tr[quadrupol]      -639.582608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.008190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50560E-04    rms(broyden)= 0.50559E-04
  rms(prec ) = 0.76278E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5157
  9.7249  6.0560  2.6448  2.2957  1.5814  1.5814  1.1364  1.1364  0.9050  0.1630
  0.8159  0.7472  0.6563  0.6563  0.5616  0.4815  0.4343  0.3150  0.4023  0.3719
  0.3406  0.3371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11447610
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.41520775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62848597
  PAW double counting   =     11156.37081422   -10850.85521354
  entropy T*S    EENTRO =        -0.02519013
  eigenvalues    EBANDS =      -442.42747436
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09254032 eV

  energy without entropy =      -80.06735019  energy(sigma->0) =      -80.07994526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.0996
    SETDIJ:  cpu time      2.9016: real time      2.9020
     EDDAV:  cpu time      1.8714: real time      1.8717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3333
    MIXING:  cpu time      0.1432: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      5.3499: real time      5.3508

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1819761E-05  (-0.7707475E-09)
 number of electron     127.0000016 magnetization       1.5601488
 augmentation part       37.9332914 magnetization       0.8177745

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000666 electrons x Angstroem
 Tr[quadrupol]      -639.582645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49973E-04    rms(broyden)= 0.49973E-04
  rms(prec ) = 0.74647E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5409
  9.6308  6.9219  2.6926  2.4196  1.7293  1.7293  1.1814  1.1814  0.9669  0.9669
  0.1630  0.7594  0.6767  0.6767  0.6185  0.4842  0.4380  0.4380  0.3150  0.4011
  0.3718  0.3406  0.3371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11517327
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.41670411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62849539
  PAW double counting   =     11156.37113949   -10850.85554174
  entropy T*S    EENTRO =        -0.02519004
  eigenvalues    EBANDS =      -442.42668357
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09254214 eV

  energy without entropy =      -80.06735210  energy(sigma->0) =      -80.07994712


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1008
    SETDIJ:  cpu time      2.8998: real time      2.9002
     EDDAV:  cpu time      1.8473: real time      1.8480
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3337
    MIXING:  cpu time      0.1465: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      5.3287: real time      5.3301

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1487504E-05  (-0.7804664E-09)
 number of electron     127.0000016 magnetization       1.5601419
 augmentation part       37.9332909 magnetization       0.8177630

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000604 electrons x Angstroem
 Tr[quadrupol]      -639.582690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35191E-04    rms(broyden)= 0.35191E-04
  rms(prec ) = 0.51855E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5628
  9.5691  7.6415  2.9144  2.4969  1.7669  1.7669  1.1982  1.1982  1.0927  1.0927
  0.8525  0.1630  0.7139  0.7139  0.6172  0.6172  0.4851  0.3150  0.4371  0.3406
  0.3371  0.3718  0.4081  0.3972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11586762
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.41741670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62849920
  PAW double counting   =     11156.37199588   -10850.85640016
  entropy T*S    EENTRO =        -0.02518994
  eigenvalues    EBANDS =      -442.42666868
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09254363 eV

  energy without entropy =      -80.06735368  energy(sigma->0) =      -80.07994865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.9056: real time      2.9062
     EDDAV:  cpu time      1.8726: real time      1.8728
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8787: real time      4.8796

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.7666604E-06  (-0.6652518E-09)
 number of electron     127.0000016 magnetization       1.5601419
 augmentation part       37.9332909 magnetization       0.8177630

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000563 electrons x Angstroem
 Tr[quadrupol]      -639.582700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006329 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11633718
  Ewald energy   TEWEN  =     29443.29879633
  -Hartree energ DENC   =    -38919.41703903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.62849682
  PAW double counting   =     11156.37276188   -10850.85716520
  entropy T*S    EENTRO =        -0.02518973
  eigenvalues    EBANDS =      -442.42751547
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.09254439 eV

  energy without entropy =      -80.06735466  energy(sigma->0) =      -80.07994953


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7261       2 -73.7188       3 -73.7262       4 -73.7416       5 -74.0793
       6 -73.9221       7 -74.0708       8 -74.0737       9 -74.6193      10 -73.6595
      11 -73.6562      12 -73.6547      13 -75.0210      14 -39.3897
 
 
 
 E-fermi :   0.1187     XC(G=0):  -5.6141     alpha+bet : -5.6912

 val. band max:        0.1084935940   @ k =   0.5000   0.5000   0.0000
 cond. band min:       0.1812683992   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0727748052
 Fermi energy:         0.1186657431

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8494      1.00000
      2      -9.2493      1.00000
      3      -7.6286      1.00000
      4      -7.0921      1.00000
      5      -6.9673      1.00000
      6      -6.6293      1.00000
      7      -6.6179      1.00000
      8      -6.5444      1.00000
      9      -6.4192      1.00000
     10      -6.4152      1.00000
     11      -6.3301      1.00000
     12      -5.9374      1.00000
     13      -5.9330      1.00000
     14      -5.8843      1.00000
     15      -5.8573      1.00000
     16      -5.8476      1.00000
     17      -5.7507      1.00000
     18      -4.5475      1.00000
     19      -4.5265      1.00000
     20      -4.1936      1.00000
     21      -3.9824      1.00000
     22      -3.9365      1.00000
     23      -3.8855      1.00000
     24      -3.7229      1.00000
     25      -3.6459      1.00000
     26      -3.6449      1.00000
     27      -3.4019      1.00000
     28      -3.3655      1.00000
     29      -3.3436      1.00000
     30      -3.2088      1.00000
     31      -3.2037      1.00000
     32      -3.0254      1.00000
     33      -2.9988      1.00000
     34      -2.9269      1.00000
     35      -2.9058      1.00000
     36      -2.4079      1.00000
     37      -2.3140      1.00000
     38      -2.2255      1.00000
     39      -1.9266      1.00000
     40      -1.5676      1.00000
     41      -1.4736      1.00000
     42      -1.4256      1.00000
     43      -1.4226      1.00000
     44      -1.3914      1.00000
     45      -1.3357      1.00000
     46      -1.2362      1.00000
     47      -0.9091      1.00000
     48      -0.8019      1.00000
     49      -0.7060      1.00000
     50      -0.5641      1.00000
     51      -0.3104      1.00000
     52      -0.2703      1.00000
     53      -0.2073      1.00000
     54      -0.1496      1.00000
     55      -0.1396      1.00000
     56      -0.0848      1.00000
     57      -0.0785      1.00000
     58       0.0728      0.90273
     59       0.0765      0.88367
     60       0.0794      0.86681
     61       0.2396      0.00031
     62       0.2474      0.00014
     63       0.2713      0.00001
     64       0.3920      0.00000
     65       0.4070      0.00000
     66       0.4080      0.00000
     67       0.4509      0.00000
     68       0.9942      0.00000
     69       1.1524      0.00000
     70       1.2747      0.00000
     71       1.5922      0.00000
     72       2.7914      0.00000
     73       2.8029      0.00000
     74       2.8249      0.00000
     75       2.8286      0.00000
     76       2.8663      0.00000
     77       2.8708      0.00000
     78       5.2204      0.00000
     79       5.6630      0.00000
     80       5.8901      0.00000
     81       5.9241      0.00000
     82       5.9868      0.00000
     83       6.1000      0.00000
     84       6.1233      0.00000
     85       6.4462      0.00000
     86       6.6009      0.00000
     87       6.9664      0.00000
     88       6.9866      0.00000
     89       7.8460      0.00000
     90       8.0257      0.00000
     91       8.6700      0.00000
     92       9.4005      0.00000
     93       9.6170      0.00000
     94       9.9159      0.00000
     95      10.3203      0.00000
     96      10.7725      0.00000
     97      10.8990      0.00000
     98      11.0030      0.00000
     99      11.0699      0.00000
    100      11.0857      0.00000
    101      11.1376      0.00000
    102      11.1737      0.00000
    103      11.2549      0.00000
    104      11.4098      0.00000
    105      12.0232      0.00000
    106      12.0324      0.00000
    107      12.0952      0.00000
    108      12.1649      0.00000
    109      12.4679      0.00000
    110      12.4992      0.00000
    111      12.5924      0.00000
    112      12.7533      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8482      1.00000
      2      -7.5314      1.00000
      3      -7.3970      1.00000
      4      -6.8446      1.00000
      5      -6.1340      1.00000
      6      -6.0637      1.00000
      7      -5.7268      1.00000
      8      -5.6646      1.00000
      9      -5.6043      1.00000
     10      -5.5684      1.00000
     11      -5.4727      1.00000
     12      -5.4488      1.00000
     13      -5.0716      1.00000
     14      -5.0446      1.00000
     15      -4.8372      1.00000
     16      -4.7578      1.00000
     17      -4.7166      1.00000
     18      -4.6802      1.00000
     19      -4.3831      1.00000
     20      -4.3334      1.00000
     21      -4.2480      1.00000
     22      -4.2345      1.00000
     23      -4.2034      1.00000
     24      -4.1514      1.00000
     25      -3.9693      1.00000
     26      -3.7102      1.00000
     27      -3.5988      1.00000
     28      -3.5640      1.00000
     29      -3.4849      1.00000
     30      -3.3840      1.00000
     31      -3.3456      1.00000
     32      -3.3028      1.00000
     33      -3.1888      1.00000
     34      -3.0501      1.00000
     35      -3.0070      1.00000
     36      -2.9593      1.00000
     37      -2.9392      1.00000
     38      -2.9223      1.00000
     39      -2.8278      1.00000
     40      -2.6936      1.00000
     41      -2.6617      1.00000
     42      -2.6164      1.00000
     43      -2.3413      1.00000
     44      -2.2152      1.00000
     45      -2.1752      1.00000
     46      -2.0024      1.00000
     47      -1.8428      1.00000
     48      -1.7995      1.00000
     49      -1.7876      1.00000
     50      -1.7168      1.00000
     51      -1.6401      1.00000
     52      -1.5882      1.00000
     53      -1.5393      1.00000
     54      -1.4653      1.00000
     55      -1.4387      1.00000
     56      -1.2803      1.00000
     57      -0.8990      1.00000
     58      -0.8375      1.00000
     59      -0.8360      1.00000
     60      -0.6958      1.00000
     61      -0.4692      1.00000
     62      -0.4035      1.00000
     63      -0.1612      1.00000
     64      -0.0784      1.00000
     65      -0.0118      0.99989
     66       0.0801      0.86224
     67       0.1825      0.03546
     68       0.5226      0.00000
     69       1.6473      0.00000
     70       2.0466      0.00000
     71       2.1380      0.00000
     72       2.2665      0.00000
     73       3.0352      0.00000
     74       3.0676      0.00000
     75       4.6735      0.00000
     76       4.7831      0.00000
     77       4.9577      0.00000
     78       5.5548      0.00000
     79       6.4236      0.00000
     80       6.8446      0.00000
     81       7.3224      0.00000
     82       7.4376      0.00000
     83       7.5202      0.00000
     84       7.5473      0.00000
     85       7.7998      0.00000
     86       7.9172      0.00000
     87       8.0003      0.00000
     88       8.0379      0.00000
     89       8.3642      0.00000
     90       8.6479      0.00000
     91       9.2790      0.00000
     92       9.4614      0.00000
     93       9.5008      0.00000
     94       9.6630      0.00000
     95       9.7665      0.00000
     96       9.8610      0.00000
     97       9.9808      0.00000
     98      10.1522      0.00000
     99      10.4813      0.00000
    100      10.7152      0.00000
    101      10.9517      0.00000
    102      11.0679      0.00000
    103      11.5495      0.00000
    104      11.6089      0.00000
    105      11.9171      0.00000
    106      12.1573      0.00000
    107      12.3241      0.00000
    108      12.5370      0.00000
    109      12.5856      0.00000
    110      12.7149      0.00000
    111      12.8172      0.00000
    112      12.9388      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8482      1.00000
      2      -7.5515      1.00000
      3      -7.3928      1.00000
      4      -6.8179      1.00000
      5      -6.1286      1.00000
      6      -6.1035      1.00000
      7      -5.7222      1.00000
      8      -5.6481      1.00000
      9      -5.6203      1.00000
     10      -5.5549      1.00000
     11      -5.4581      1.00000
     12      -5.4302      1.00000
     13      -5.0872      1.00000
     14      -5.0408      1.00000
     15      -4.9136      1.00000
     16      -4.7794      1.00000
     17      -4.7110      1.00000
     18      -4.6737      1.00000
     19      -4.4369      1.00000
     20      -4.3347      1.00000
     21      -4.2626      1.00000
     22      -4.2355      1.00000
     23      -4.1743      1.00000
     24      -4.1541      1.00000
     25      -3.8135      1.00000
     26      -3.7137      1.00000
     27      -3.6412      1.00000
     28      -3.5656      1.00000
     29      -3.4735      1.00000
     30      -3.3527      1.00000
     31      -3.3411      1.00000
     32      -3.2924      1.00000
     33      -3.1764      1.00000
     34      -3.0397      1.00000
     35      -2.9984      1.00000
     36      -2.9635      1.00000
     37      -2.9457      1.00000
     38      -2.9111      1.00000
     39      -2.7844      1.00000
     40      -2.7123      1.00000
     41      -2.6460      1.00000
     42      -2.6152      1.00000
     43      -2.4791      1.00000
     44      -2.2064      1.00000
     45      -2.1767      1.00000
     46      -2.0052      1.00000
     47      -1.8394      1.00000
     48      -1.7973      1.00000
     49      -1.7598      1.00000
     50      -1.7211      1.00000
     51      -1.6350      1.00000
     52      -1.5851      1.00000
     53      -1.5332      1.00000
     54      -1.4648      1.00000
     55      -1.4507      1.00000
     56      -1.2763      1.00000
     57      -0.9182      1.00000
     58      -0.8384      1.00000
     59      -0.8290      1.00000
     60      -0.6718      1.00000
     61      -0.4844      1.00000
     62      -0.3996      1.00000
     63      -0.1588      1.00000
     64      -0.0816      1.00000
     65      -0.0100      0.99986
     66       0.0929      0.76682
     67       0.1813      0.03831
     68       0.4915      0.00000
     69       1.6426      0.00000
     70       2.0428      0.00000
     71       2.1364      0.00000
     72       2.2512      0.00000
     73       3.0307      0.00000
     74       3.0789      0.00000
     75       4.6292      0.00000
     76       4.7993      0.00000
     77       4.9565      0.00000
     78       5.5837      0.00000
     79       6.4361      0.00000
     80       6.8444      0.00000
     81       7.3234      0.00000
     82       7.4515      0.00000
     83       7.4969      0.00000
     84       7.5291      0.00000
     85       7.7978      0.00000
     86       7.9401      0.00000
     87       8.0000      0.00000
     88       8.0252      0.00000
     89       8.4058      0.00000
     90       8.5933      0.00000
     91       9.2393      0.00000
     92       9.4300      0.00000
     93       9.6321      0.00000
     94       9.6733      0.00000
     95       9.7608      0.00000
     96       9.8925      0.00000
     97      10.0053      0.00000
     98      10.1052      0.00000
     99      10.4457      0.00000
    100      10.6818      0.00000
    101      10.9529      0.00000
    102      11.0543      0.00000
    103      11.4653      0.00000
    104      11.6559      0.00000
    105      11.9644      0.00000
    106      12.1490      0.00000
    107      12.4215      0.00000
    108      12.5245      0.00000
    109      12.7100      0.00000
    110      12.7237      0.00000
    111      12.7849      0.00000
    112      12.8810      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8483      1.00000
      2      -7.5446      1.00000
      3      -7.3930      1.00000
      4      -6.8279      1.00000
      5      -6.1311      1.00000
      6      -6.0905      1.00000
      7      -5.7294      1.00000
      8      -5.6608      1.00000
      9      -5.6008      1.00000
     10      -5.5607      1.00000
     11      -5.4776      1.00000
     12      -5.4247      1.00000
     13      -5.0755      1.00000
     14      -5.0321      1.00000
     15      -4.8821      1.00000
     16      -4.7868      1.00000
     17      -4.7136      1.00000
     18      -4.6757      1.00000
     19      -4.4153      1.00000
     20      -4.3066      1.00000
     21      -4.2579      1.00000
     22      -4.2300      1.00000
     23      -4.1608      1.00000
     24      -4.1249      1.00000
     25      -3.9174      1.00000
     26      -3.7726      1.00000
     27      -3.5725      1.00000
     28      -3.5508      1.00000
     29      -3.5149      1.00000
     30      -3.3742      1.00000
     31      -3.3316      1.00000
     32      -3.3049      1.00000
     33      -3.1780      1.00000
     34      -3.0431      1.00000
     35      -2.9968      1.00000
     36      -2.9767      1.00000
     37      -2.9436      1.00000
     38      -2.9206      1.00000
     39      -2.7902      1.00000
     40      -2.7036      1.00000
     41      -2.6566      1.00000
     42      -2.6150      1.00000
     43      -2.4659      1.00000
     44      -2.2021      1.00000
     45      -2.1740      1.00000
     46      -2.1416      1.00000
     47      -1.8395      1.00000
     48      -1.7846      1.00000
     49      -1.7600      1.00000
     50      -1.7294      1.00000
     51      -1.6426      1.00000
     52      -1.5836      1.00000
     53      -1.4685      1.00000
     54      -1.4639      1.00000
     55      -1.4320      1.00000
     56      -1.0654      1.00000
     57      -0.9900      1.00000
     58      -0.8467      1.00000
     59      -0.8336      1.00000
     60      -0.8098      1.00000
     61      -0.4420      1.00000
     62      -0.3077      1.00000
     63      -0.1596      1.00000
     64      -0.1214      1.00000
     65      -0.0114      0.99988
     66       0.0970      0.73024
     67       0.1833      0.03385
     68       0.5120      0.00000
     69       1.6722      0.00000
     70       2.0360      0.00000
     71       2.1274      0.00000
     72       2.2247      0.00000
     73       3.0015      0.00000
     74       3.0830      0.00000
     75       4.6634      0.00000
     76       4.7382      0.00000
     77       4.9567      0.00000
     78       5.5563      0.00000
     79       6.5314      0.00000
     80       6.7492      0.00000
     81       7.4028      0.00000
     82       7.4254      0.00000
     83       7.4747      0.00000
     84       7.5221      0.00000
     85       7.7424      0.00000
     86       7.9042      0.00000
     87       7.9968      0.00000
     88       8.0424      0.00000
     89       8.3926      0.00000
     90       8.7110      0.00000
     91       9.2328      0.00000
     92       9.4179      0.00000
     93       9.6081      0.00000
     94       9.7059      0.00000
     95       9.7806      0.00000
     96       9.8294      0.00000
     97      10.0030      0.00000
     98      10.2393      0.00000
     99      10.4607      0.00000
    100      10.7127      0.00000
    101      11.0019      0.00000
    102      11.1481      0.00000
    103      11.5174      0.00000
    104      11.7019      0.00000
    105      11.9724      0.00000
    106      12.0882      0.00000
    107      12.4145      0.00000
    108      12.5079      0.00000
    109      12.6245      0.00000
    110      12.7161      0.00000
    111      12.8336      0.00000
    112      12.9337      0.00000
 Fermi energy:         0.1186657431

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8364      1.00000
      2      -9.2276      1.00000
      3      -7.6183      1.00000
      4      -7.0382      1.00000
      5      -6.9296      1.00000
      6      -6.5236      1.00000
      7      -6.5076      1.00000
      8      -6.4527      1.00000
      9      -6.3750      1.00000
     10      -6.3713      1.00000
     11      -6.2809      1.00000
     12      -5.9071      1.00000
     13      -5.9033      1.00000
     14      -5.8492      1.00000
     15      -5.7793      1.00000
     16      -5.7662      1.00000
     17      -5.6738      1.00000
     18      -4.5142      1.00000
     19      -4.4955      1.00000
     20      -4.1474      1.00000
     21      -3.9139      1.00000
     22      -3.8555      1.00000
     23      -3.7964      1.00000
     24      -3.6205      1.00000
     25      -3.4924      1.00000
     26      -3.4893      1.00000
     27      -3.3437      1.00000
     28      -3.2935      1.00000
     29      -3.2694      1.00000
     30      -3.1596      1.00000
     31      -3.1550      1.00000
     32      -2.9322      1.00000
     33      -2.9256      1.00000
     34      -2.8498      1.00000
     35      -2.8390      1.00000
     36      -2.3689      1.00000
     37      -2.2827      1.00000
     38      -2.1868      1.00000
     39      -1.8581      1.00000
     40      -1.5126      1.00000
     41      -1.4109      1.00000
     42      -1.3511      1.00000
     43      -1.3281      1.00000
     44      -1.3210      1.00000
     45      -1.2317      1.00000
     46      -1.1550      1.00000
     47      -0.8461      1.00000
     48      -0.7456      1.00000
     49      -0.6588      1.00000
     50      -0.5095      1.00000
     51      -0.2220      1.00000
     52      -0.1862      1.00000
     53      -0.1279      1.00000
     54      -0.0826      1.00000
     55      -0.0709      1.00000
     56       0.0224      0.99678
     57       0.0274      0.99508
     58       0.2309      0.00075
     59       0.2350      0.00050
     60       0.2491      0.00011
     61       0.3244      0.00000
     62       0.3427      0.00000
     63       0.3457      0.00000
     64       0.4389      0.00000
     65       0.5136      0.00000
     66       0.5160      0.00000
     67       0.5182      0.00000
     68       1.0111      0.00000
     69       1.1616      0.00000
     70       1.2866      0.00000
     71       1.6125      0.00000
     72       2.8366      0.00000
     73       2.8536      0.00000
     74       2.8773      0.00000
     75       2.8881      0.00000
     76       2.9252      0.00000
     77       2.9377      0.00000
     78       5.2266      0.00000
     79       5.6805      0.00000
     80       5.9266      0.00000
     81       5.9640      0.00000
     82       6.0529      0.00000
     83       6.1342      0.00000
     84       6.1562      0.00000
     85       6.4581      0.00000
     86       6.6722      0.00000
     87       7.0341      0.00000
     88       7.0543      0.00000
     89       7.8862      0.00000
     90       8.0466      0.00000
     91       8.6957      0.00000
     92       9.4140      0.00000
     93       9.6321      0.00000
     94       9.9300      0.00000
     95      10.3506      0.00000
     96      10.7952      0.00000
     97      10.9223      0.00000
     98      11.0236      0.00000
     99      11.0772      0.00000
    100      11.0966      0.00000
    101      11.1460      0.00000
    102      11.1813      0.00000
    103      11.2682      0.00000
    104      11.4158      0.00000
    105      12.0307      0.00000
    106      12.0392      0.00000
    107      12.1024      0.00000
    108      12.1767      0.00000
    109      12.4816      0.00000
    110      12.5206      0.00000
    111      12.6054      0.00000
    112      12.7669      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8351      1.00000
      2      -7.5092      1.00000
      3      -7.3664      1.00000
      4      -6.8276      1.00000
      5      -6.1060      1.00000
      6      -6.0288      1.00000
      7      -5.6654      1.00000
      8      -5.5788      1.00000
      9      -5.5618      1.00000
     10      -5.5064      1.00000
     11      -5.4079      1.00000
     12      -5.3836      1.00000
     13      -4.9615      1.00000
     14      -4.9080      1.00000
     15      -4.7640      1.00000
     16      -4.6982      1.00000
     17      -4.6664      1.00000
     18      -4.6223      1.00000
     19      -4.3275      1.00000
     20      -4.2738      1.00000
     21      -4.1755      1.00000
     22      -4.1455      1.00000
     23      -4.1219      1.00000
     24      -4.0699      1.00000
     25      -3.8928      1.00000
     26      -3.6498      1.00000
     27      -3.5421      1.00000
     28      -3.5143      1.00000
     29      -3.4327      1.00000
     30      -3.3358      1.00000
     31      -3.2880      1.00000
     32      -3.2453      1.00000
     33      -3.1435      1.00000
     34      -2.9928      1.00000
     35      -2.9544      1.00000
     36      -2.9055      1.00000
     37      -2.8830      1.00000
     38      -2.8689      1.00000
     39      -2.7641      1.00000
     40      -2.6097      1.00000
     41      -2.6025      1.00000
     42      -2.4997      1.00000
     43      -2.2931      1.00000
     44      -2.0914      1.00000
     45      -2.0189      1.00000
     46      -1.9306      1.00000
     47      -1.7720      1.00000
     48      -1.7463      1.00000
     49      -1.7264      1.00000
     50      -1.6175      1.00000
     51      -1.5871      1.00000
     52      -1.5150      1.00000
     53      -1.4755      1.00000
     54      -1.3976      1.00000
     55      -1.3612      1.00000
     56      -1.2034      1.00000
     57      -0.8164      1.00000
     58      -0.7549      1.00000
     59      -0.7243      1.00000
     60      -0.6130      1.00000
     61      -0.4049      1.00000
     62      -0.3244      1.00000
     63      -0.0893      1.00000
     64      -0.0031      0.99971
     65       0.1058      0.64216
     66       0.2261      0.00119
     67       0.2933      0.00000
     68       0.6051      0.00000
     69       1.7085      0.00000
     70       2.1489      0.00000
     71       2.2188      0.00000
     72       2.3311      0.00000
     73       3.0718      0.00000
     74       3.1148      0.00000
     75       4.7022      0.00000
     76       4.8271      0.00000
     77       5.0049      0.00000
     78       5.5963      0.00000
     79       6.4346      0.00000
     80       6.8562      0.00000
     81       7.3427      0.00000
     82       7.4779      0.00000
     83       7.5464      0.00000
     84       7.5913      0.00000
     85       7.8068      0.00000
     86       7.9373      0.00000
     87       8.0254      0.00000
     88       8.0710      0.00000
     89       8.3977      0.00000
     90       8.6732      0.00000
     91       9.2979      0.00000
     92       9.4834      0.00000
     93       9.5211      0.00000
     94       9.6794      0.00000
     95       9.7856      0.00000
     96       9.8818      0.00000
     97       9.9983      0.00000
     98      10.1652      0.00000
     99      10.4923      0.00000
    100      10.7438      0.00000
    101      10.9591      0.00000
    102      11.0804      0.00000
    103      11.5711      0.00000
    104      11.6303      0.00000
    105      11.9390      0.00000
    106      12.1843      0.00000
    107      12.3456      0.00000
    108      12.5468      0.00000
    109      12.6045      0.00000
    110      12.7320      0.00000
    111      12.8360      0.00000
    112      12.9642      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8351      1.00000
      2      -7.5285      1.00000
      3      -7.3624      1.00000
      4      -6.8013      1.00000
      5      -6.0982      1.00000
      6      -6.0702      1.00000
      7      -5.6560      1.00000
      8      -5.5883      1.00000
      9      -5.5546      1.00000
     10      -5.4942      1.00000
     11      -5.3923      1.00000
     12      -5.3646      1.00000
     13      -4.9851      1.00000
     14      -4.9040      1.00000
     15      -4.8381      1.00000
     16      -4.7212      1.00000
     17      -4.6635      1.00000
     18      -4.6176      1.00000
     19      -4.3634      1.00000
     20      -4.2915      1.00000
     21      -4.1743      1.00000
     22      -4.1474      1.00000
     23      -4.1112      1.00000
     24      -4.0492      1.00000
     25      -3.7502      1.00000
     26      -3.6539      1.00000
     27      -3.6034      1.00000
     28      -3.4979      1.00000
     29      -3.4260      1.00000
     30      -3.3022      1.00000
     31      -3.2806      1.00000
     32      -3.2309      1.00000
     33      -3.1347      1.00000
     34      -2.9837      1.00000
     35      -2.9480      1.00000
     36      -2.9083      1.00000
     37      -2.8877      1.00000
     38      -2.8582      1.00000
     39      -2.7178      1.00000
     40      -2.6277      1.00000
     41      -2.5851      1.00000
     42      -2.4946      1.00000
     43      -2.4397      1.00000
     44      -2.0804      1.00000
     45      -2.0214      1.00000
     46      -1.9370      1.00000
     47      -1.7619      1.00000
     48      -1.7486      1.00000
     49      -1.6931      1.00000
     50      -1.6261      1.00000
     51      -1.5836      1.00000
     52      -1.5054      1.00000
     53      -1.4734      1.00000
     54      -1.3980      1.00000
     55      -1.3734      1.00000
     56      -1.2008      1.00000
     57      -0.8341      1.00000
     58      -0.7578      1.00000
     59      -0.7113      1.00000
     60      -0.5934      1.00000
     61      -0.4191      1.00000
     62      -0.3217      1.00000
     63      -0.0888      1.00000
     64      -0.0037      0.99973
     65       0.1085      0.61322
     66       0.2420      0.00024
     67       0.2932      0.00000
     68       0.5672      0.00000
     69       1.7055      0.00000
     70       2.1441      0.00000
     71       2.2181      0.00000
     72       2.3156      0.00000
     73       3.0671      0.00000
     74       3.1261      0.00000
     75       4.6606      0.00000
     76       4.8420      0.00000
     77       5.0039      0.00000
     78       5.6227      0.00000
     79       6.4495      0.00000
     80       6.8552      0.00000
     81       7.3442      0.00000
     82       7.4976      0.00000
     83       7.5367      0.00000
     84       7.5512      0.00000
     85       7.8071      0.00000
     86       7.9599      0.00000
     87       8.0248      0.00000
     88       8.0581      0.00000
     89       8.4400      0.00000
     90       8.6177      0.00000
     91       9.2614      0.00000
     92       9.4488      0.00000
     93       9.6560      0.00000
     94       9.6929      0.00000
     95       9.7752      0.00000
     96       9.9105      0.00000
     97      10.0230      0.00000
     98      10.1201      0.00000
     99      10.4585      0.00000
    100      10.7076      0.00000
    101      10.9572      0.00000
    102      11.0694      0.00000
    103      11.4876      0.00000
    104      11.6790      0.00000
    105      11.9864      0.00000
    106      12.1754      0.00000
    107      12.4377      0.00000
    108      12.5387      0.00000
    109      12.7254      0.00000
    110      12.7393      0.00000
    111      12.8062      0.00000
    112      12.9060      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8353      1.00000
      2      -7.5222      1.00000
      3      -7.3626      1.00000
      4      -6.8106      1.00000
      5      -6.1019      1.00000
      6      -6.0576      1.00000
      7      -5.6687      1.00000
      8      -5.5816      1.00000
      9      -5.5504      1.00000
     10      -5.5003      1.00000
     11      -5.4140      1.00000
     12      -5.3589      1.00000
     13      -4.9637      1.00000
     14      -4.8982      1.00000
     15      -4.8055      1.00000
     16      -4.7323      1.00000
     17      -4.6644      1.00000
     18      -4.6191      1.00000
     19      -4.3505      1.00000
     20      -4.2218      1.00000
     21      -4.2022      1.00000
     22      -4.1315      1.00000
     23      -4.0986      1.00000
     24      -4.0294      1.00000
     25      -3.8639      1.00000
     26      -3.7072      1.00000
     27      -3.5362      1.00000
     28      -3.4846      1.00000
     29      -3.4624      1.00000
     30      -3.3243      1.00000
     31      -3.2752      1.00000
     32      -3.2418      1.00000
     33      -3.1350      1.00000
     34      -2.9851      1.00000
     35      -2.9446      1.00000
     36      -2.9207      1.00000
     37      -2.8869      1.00000
     38      -2.8676      1.00000
     39      -2.7235      1.00000
     40      -2.6206      1.00000
     41      -2.5996      1.00000
     42      -2.4953      1.00000
     43      -2.4315      1.00000
     44      -2.0833      1.00000
     45      -2.0547      1.00000
     46      -2.0097      1.00000
     47      -1.7612      1.00000
     48      -1.7339      1.00000
     49      -1.7031      1.00000
     50      -1.6306      1.00000
     51      -1.5895      1.00000
     52      -1.5015      1.00000
     53      -1.4005      1.00000
     54      -1.3960      1.00000
     55      -1.3658      1.00000
     56      -0.9983      1.00000
     57      -0.8994      1.00000
     58      -0.7661      1.00000
     59      -0.7457      1.00000
     60      -0.6960      1.00000
     61      -0.3764      1.00000
     62      -0.2391      1.00000
     63      -0.0877      1.00000
     64      -0.0391      1.00000
     65       0.1069      0.62992
     66       0.2375      0.00039
     67       0.2950      0.00000
     68       0.5903      0.00000
     69       1.7334      0.00000
     70       2.1283      0.00000
     71       2.2107      0.00000
     72       2.2937      0.00000
     73       3.0386      0.00000
     74       3.1289      0.00000
     75       4.7028      0.00000
     76       4.7688      0.00000
     77       5.0047      0.00000
     78       5.5995      0.00000
     79       6.5450      0.00000
     80       6.7588      0.00000
     81       7.4262      0.00000
     82       7.4386      0.00000
     83       7.5257      0.00000
     84       7.5661      0.00000
     85       7.7518      0.00000
     86       7.9194      0.00000
     87       8.0242      0.00000
     88       8.0752      0.00000
     89       8.4260      0.00000
     90       8.7368      0.00000
     91       9.2524      0.00000
     92       9.4397      0.00000
     93       9.6320      0.00000
     94       9.7196      0.00000
     95       9.7975      0.00000
     96       9.8528      0.00000
     97      10.0202      0.00000
     98      10.2511      0.00000
     99      10.4707      0.00000
    100      10.7373      0.00000
    101      11.0146      0.00000
    102      11.1625      0.00000
    103      11.5379      0.00000
    104      11.7226      0.00000
    105      11.9925      0.00000
    106      12.1133      0.00000
    107      12.4309      0.00000
    108      12.5270      0.00000
    109      12.6434      0.00000
    110      12.7323      0.00000
    111      12.8530      0.00000
    112      12.9587      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.004  -0.004  -0.008  -0.001  -6.786   0.004  -0.004
  0.004  -6.516   0.003  -0.003  -0.012   0.004  -6.618   0.003
 -0.004   0.003  -6.498   0.005  -0.003  -0.004   0.003  -6.600
 -0.008  -0.003   0.005  -6.519   0.004  -0.008  -0.003   0.005
 -0.001  -0.012  -0.003   0.004  -6.688  -0.001  -0.012  -0.003
 -6.786   0.004  -0.004  -0.008  -0.001  -6.868   0.004  -0.004
  0.004  -6.618   0.003  -0.003  -0.012   0.004  -6.704   0.003
 -0.004   0.003  -6.600   0.005  -0.003  -0.004   0.003  -6.687
 -0.008  -0.003   0.005  -6.621   0.004  -0.008  -0.003   0.005
 -0.001  -0.012  -0.003   0.004  -6.785  -0.001  -0.012  -0.002
 -0.001  -0.001  -0.058  -0.002  -0.000  -0.001  -0.001  -0.057
 -0.001  -0.002  -0.086  -0.004  -0.001  -0.001  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.666   0.005   0.000  -0.006   0.001  -6.763   0.005   0.000
  0.005  -6.494   0.003   0.000  -0.012   0.005  -6.597   0.003
  0.000   0.003  -6.472   0.005  -0.000   0.000   0.003  -6.576
 -0.006   0.000   0.005  -6.493   0.005  -0.006   0.000   0.005
  0.001  -0.012  -0.000   0.005  -6.667   0.001  -0.011  -0.000
 -6.763   0.005   0.000  -0.006   0.001  -6.845   0.005   0.000
  0.005  -6.597   0.003   0.000  -0.011   0.005  -6.683   0.003
  0.000   0.003  -6.576   0.005  -0.000   0.000   0.003  -6.663
 -0.006   0.000   0.005  -6.596   0.005  -0.006   0.000   0.005
  0.001  -0.011  -0.000   0.005  -6.764   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.560   0.024  -0.098  -0.218  -0.008  -1.718  -0.017   0.065   0.031   0.006  -0.011   0.002   0.002   0.001  -0.055  -0.000
  0.024   4.570   0.059  -0.075  -0.245  -0.015  -2.649  -0.037   0.049   0.064   0.024  -0.010  -0.274  -0.002  -0.000   0.019
 -0.098   0.059   4.543   0.115  -0.057   0.069  -0.038  -2.973  -0.075   0.040   1.049  -0.174   0.006  -0.388   0.003   0.000
 -0.218  -0.075   0.115   4.486   0.017   0.046   0.049  -0.073  -2.593  -0.010   0.048  -0.018  -0.000  -0.009  -0.275   0.000
 -0.008  -0.245  -0.057   0.017   2.573   0.006   0.052   0.037  -0.013  -1.727  -0.004   0.000  -0.057   0.000   0.001   0.003
 -1.718  -0.015   0.069   0.046   0.006   2.470   0.011  -0.047   0.090  -0.004   0.008  -0.002  -0.001  -0.001   0.054   0.000
 -0.017  -2.649  -0.038   0.049   0.052   0.011   2.608   0.024  -0.032   0.076  -0.012   0.003   0.263   0.001   0.001  -0.019
  0.065  -0.037  -2.973  -0.073   0.037  -0.047   0.024   3.188   0.049  -0.026  -0.838   0.083  -0.004   0.424  -0.002   0.000
  0.031   0.049  -0.075  -2.593  -0.013   0.090  -0.032   0.049   2.571   0.008  -0.025   0.006   0.000   0.005   0.265   0.000
  0.006   0.064   0.040  -0.010  -1.727  -0.004   0.076  -0.026   0.008   2.476   0.003  -0.000   0.055  -0.000  -0.001  -0.003
 -0.011   0.024   1.049   0.048  -0.004   0.008  -0.012  -0.838  -0.025   0.003   2.412  -0.499   0.000   0.191  -0.000  -0.000
  0.002  -0.010  -0.174  -0.018   0.000  -0.002   0.003   0.083   0.006  -0.000  -0.499   0.126   0.000  -0.074   0.000  -0.000
  0.002  -0.274   0.006  -0.000  -0.057  -0.001   0.263  -0.004   0.000   0.055   0.000   0.000   0.256  -0.000  -0.002  -0.014
  0.001  -0.002  -0.388  -0.009   0.000  -0.001   0.001   0.424   0.005  -0.000   0.191  -0.074  -0.000   0.160   0.001   0.000
 -0.055  -0.000   0.003  -0.275   0.001   0.054   0.001  -0.002   0.265  -0.001  -0.000   0.000  -0.002   0.001   0.254   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003  -0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.202   0.035   0.116   0.054   0.062  -0.127  -0.021  -0.072  -0.033  -0.042   0.014  -0.003  -0.002  -0.005  -0.003   0.000
  0.035   0.126   0.004   0.077   0.010  -0.023  -0.074  -0.002  -0.049  -0.006  -0.003  -0.001   0.001   0.002  -0.002   0.000
  0.116   0.004   0.178   0.013   0.064  -0.079  -0.003  -0.102  -0.008  -0.043   0.020   0.002  -0.003  -0.009  -0.004   0.000
  0.054   0.077   0.013   0.213   0.040  -0.036  -0.049  -0.008  -0.129  -0.027  -0.004  -0.001  -0.002   0.003  -0.001   0.000
  0.062   0.010   0.064   0.040   0.128  -0.042  -0.006  -0.040  -0.025  -0.076   0.007  -0.002  -0.001  -0.002  -0.002   0.000
 -0.127  -0.023  -0.079  -0.036  -0.042   0.072   0.014   0.048   0.021   0.028  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.021  -0.074  -0.003  -0.049  -0.006   0.014   0.037   0.001   0.031   0.003   0.001   0.001  -0.001  -0.001   0.001  -0.000
 -0.072  -0.002  -0.102  -0.008  -0.040   0.048   0.001   0.051   0.004   0.026  -0.013  -0.001   0.002   0.004   0.003  -0.000
 -0.033  -0.049  -0.008  -0.129  -0.025   0.021   0.031   0.004   0.071   0.016   0.001   0.001   0.001  -0.002   0.000  -0.000
 -0.042  -0.006  -0.043  -0.027  -0.076   0.028   0.003   0.026   0.016   0.038  -0.005   0.001   0.000   0.002   0.001  -0.000
  0.014  -0.003   0.020  -0.004   0.007  -0.009   0.001  -0.013   0.001  -0.005  -0.008   0.005  -0.000  -0.003  -0.001   0.000
 -0.003  -0.001   0.002  -0.001  -0.002   0.002   0.001  -0.001   0.001   0.001   0.005  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.002  -0.001   0.001  -0.001   0.002   0.001   0.000  -0.000   0.000  -0.002   0.000   0.000   0.000
 -0.005   0.002  -0.009   0.003  -0.002   0.003  -0.001   0.004  -0.002   0.002  -0.003   0.000   0.000  -0.000  -0.000  -0.000
 -0.003  -0.002  -0.004  -0.001  -0.002   0.002   0.001   0.003   0.000   0.001  -0.001   0.000   0.000  -0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.116        -0.099
    CHARGE:  cpu time      0.4029: real time      0.4029
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7233: real time      2.7238
    STRESS:  cpu time      4.4776: real time      4.4780
    FORCOR:  cpu time      0.0612: real time      0.0612
    FORHAR:  cpu time      0.0139: real time      0.0139
    MIXING:  cpu time      0.1509: real time      0.1509
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   36190.64165 36121.92624-42869.28286    -1.66896    -0.13525    24.40436
  Hartree 38195.27100 38182.97283-37458.82985    -0.51104    -0.07932     0.64729
  E(xc)    -563.64183  -563.94218  -569.30668    -0.01846    -0.00725     0.14764
  Local  -76603.71932-76544.62985 78003.51427     1.69415     0.08558   -16.66068
  n-local    21.17140    21.40206    24.21640    -0.09628    -0.01693    -0.94849
  augment   624.20931   625.78022   663.44587     0.21429     0.06639    -0.14707
  Kinetic  1850.10899  1869.28566  1947.84236     0.46295     0.13383    -6.85721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.83614   -16.08235    12.72217     0.07665     0.04705     0.58584
  in kB     -43.50962   -47.16437    37.31005     0.22478     0.13798     1.71808
  external pressure =      -17.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.780E-01 -.640E-01 0.188E+04   0.349E-01 0.594E-01 -.188E+04   0.275E-01 0.500E-02 -.112E+01   -.300E-05 -.882E-06 -.736E-03
   0.588E-01 -.530E-01 0.188E+04   -.296E-01 -.250E-02 -.188E+04   -.174E-01 0.377E-01 -.113E+01   0.285E-05 -.663E-05 -.734E-03
   -.796E-02 0.950E-01 0.188E+04   -.509E-01 -.468E-01 -.188E+04   0.407E-01 -.318E-01 -.115E+01   -.498E-05 0.543E-05 -.731E-03
   -.493E-01 -.384E-02 0.188E+04   0.473E-01 -.100E-01 -.188E+04   0.154E-01 0.115E-01 -.237E+01   0.426E-05 0.217E-05 -.732E-03
   0.129E+01 -.105E+01 0.128E+03   -.131E+01 0.651E+00 -.128E+03   0.874E-02 0.407E+00 0.444E+00   0.911E-05 -.234E-04 -.154E-02
   -.879E+00 -.204E+00 0.126E+03   0.895E+00 0.196E+00 -.126E+03   -.361E-02 0.190E-01 0.578E+00   -.503E-05 0.136E-05 -.156E-02
   0.100E+00 -.431E+00 0.126E+03   0.182E+00 0.619E+00 -.126E+03   -.290E+00 -.186E+00 0.383E+00   0.180E-04 0.393E-05 -.153E-02
   -.122E+01 0.170E+01 0.130E+03   0.844E+00 -.150E+01 -.130E+03   0.381E+00 -.235E+00 0.386E+00   -.242E-04 0.178E-04 -.156E-02
   0.463E+01 0.180E+00 -.149E+04   -.417E+01 -.175E+00 0.150E+04   -.724E+00 -.153E-01 -.851E+00   -.321E-04 0.800E-06 -.931E-03
   -.861E+01 -.164E+01 -.163E+04   0.849E+01 0.156E+01 0.163E+04   0.323E+00 0.943E-01 0.107E+01   0.618E-05 -.571E-05 -.997E-03
   -.248E+01 -.361E+01 -.163E+04   0.237E+01 0.360E+01 0.163E+04   0.237E+00 0.611E-01 0.131E+01   -.108E-04 0.103E-04 -.992E-03
   0.450E+00 0.495E+01 -.163E+04   -.423E+00 -.486E+01 0.163E+04   0.952E-01 -.143E+00 0.134E+01   -.292E-05 -.490E-05 -.994E-03
   0.472E+02 0.849E-01 -.139E+04   -.884E+02 -.108E+00 0.139E+04   0.391E+02 0.291E-01 -.250E+01   -.597E-04 -.378E-06 0.823E-05
   -.719E+02 -.115E-01 -.264E+03   0.815E+02 0.138E-01 0.269E+03   -.775E+01 -.820E-03 -.508E+01   -.166E-05 0.319E-06 0.175E-04
 -----------------------------------------------------------------------------------------------
   -.315E+02 -.527E-01 0.870E+01   -.142E-13 0.183E-13 -.102E-11   0.315E+02 0.527E-01 -.868E+01   -.104E-03 0.230E-06 -.130E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.015579      0.000426     -0.881905
      4.15779      0.80017      8.00000         0.011775     -0.017763     -0.883768
      2.77186      3.20067      8.00000        -0.018213      0.016443     -0.912147
      5.54372      3.20067      8.00000         0.013336     -0.002391     -1.555297
      5.54372      1.60033     10.26321        -0.015196      0.008101      0.664417
      2.77186      1.60033     10.26321         0.012113      0.011214      0.532082
      6.92965      4.00083     10.26321        -0.007613      0.001800      0.680755
      4.15779      4.00083     10.26321         0.008124     -0.028610      0.614168
      0.04805      0.00134     12.61811        -0.256349     -0.010489      1.200584
      5.54936      4.79814     12.59232         0.199676      0.010325      0.325768
      6.92948      2.40404     12.59295         0.131040      0.049476      0.338963
      4.16023      2.39867     12.59536         0.122191     -0.045520      0.365353
      8.20925      4.80099     14.62630        -2.068738      0.005528     -1.007841
      0.69851      0.00009     15.11617         1.883433      0.001460      0.518867
 -----------------------------------------------------------------------------------
    total drift:                                0.000293      0.000010     -0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.09254439 eV

  energy  without entropy=      -80.06735466  energy(sigma->0) =      -80.07994953
 d Force = 0.1718828E+00[ 0.138E+00, 0.206E+00]  d Energy = 0.1740296E+00-0.215E-02
 d Force = 0.1695955E+03[ 0.170E+03, 0.170E+03]  d Ewald  = 0.1696085E+03-0.130E-01
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0410: real time      3.0415


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3322: real time      0.3323
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3324: real time      0.3324
     LOOP+:  cpu time    161.0227: real time    161.0528


--------------------------------------- Ionic step        6  -------------------------------------------




--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0889
    SETDIJ:  cpu time      2.9146: real time      2.9150
     EDDAV:  cpu time      2.2395: real time      2.2399
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3627: real time      0.3627
    MIXING:  cpu time      0.0915: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time      5.6979: real time      5.6988

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2940761E-01  (-0.9146357E+01)
 number of electron     127.0000011 magnetization       1.5244526
 augmentation part       37.9463022 magnetization       0.9178831

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000534 electrons x Angstroem
 Tr[quadrupol]      -639.214422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.006346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29270E+00    rms(broyden)= 0.29233E+00
  rms(prec ) = 0.30603E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.11632027
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38586.59411651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.24092489
  PAW double counting   =     11156.37377892   -10850.85817891
  entropy T*S    EENTRO =        -0.02770159
  eigenvalues    EBANDS =      -435.81791730
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.06313601 eV

  energy without entropy =      -80.03543442  energy(sigma->0) =      -80.04928522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0984
    SETDIJ:  cpu time      2.9044: real time      2.9048
     EDDAV:  cpu time      2.5640: real time      2.5648
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3344: real time      0.3344
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      6.0040: real time      6.0053

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.1624328E+00  (-0.2233268E+00)
 number of electron     127.0000011 magnetization       1.5140104
 augmentation part       37.8845485 magnetization       0.8152245

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.024790 electrons x Angstroem
 Tr[quadrupol]      -639.321289

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction          0.294797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18767E+00    rms(broyden)= 0.18759E+00
  rms(prec ) = 0.20897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.41736229
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38585.59732442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97204095
  PAW double counting   =     11141.85359887   -10836.12135941
  entropy T*S    EENTRO =        -0.02801403
  eigenvalues    EBANDS =      -437.22562727
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22556881 eV

  energy without entropy =      -80.19755479  energy(sigma->0) =      -80.21156180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9072: real time      2.9078
     EDDAV:  cpu time      2.3802: real time      2.3808
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3327
    MIXING:  cpu time      0.1031: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time      5.8357: real time      5.8370

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.8184475E-02  (-0.1854062E-01)
 number of electron     127.0000011 magnetization       1.5082160
 augmentation part       37.9139261 magnetization       0.8507846

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036711 electrons x Angstroem
 Tr[quadrupol]      -639.201481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000223 eV
 added-field ion interaction         -0.436558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19091E+00    rms(broyden)= 0.19090E+00
  rms(prec ) = 0.24434E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4819
  0.6935  0.2702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68588500
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38584.08595168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06782810
  PAW double counting   =     11122.74963170   -10817.01266821
  entropy T*S    EENTRO =        -0.02447803
  eigenvalues    EBANDS =      -438.10138543
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.21738434 eV

  energy without entropy =      -80.19290631  energy(sigma->0) =      -80.20514532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.9080: real time      2.9085
     EDDAV:  cpu time      2.3343: real time      2.3346
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3328
    MIXING:  cpu time      0.1039: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time      5.7900: real time      5.7910

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3230430E-01  (-0.8941883E-02)
 number of electron     127.0000011 magnetization       1.4746517
 augmentation part       37.9241812 magnetization       0.8539284

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007041 electrons x Angstroem
 Tr[quadrupol]      -639.195649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.083725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92628E-01    rms(broyden)= 0.92626E-01
  rms(prec ) = 0.10356E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6198
  1.0744  0.5824  0.2027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.20638356
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38583.52698344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07448521
  PAW double counting   =     11117.44392962   -10811.69004965
  entropy T*S    EENTRO =        -0.02597427
  eigenvalues    EBANDS =      -439.17062528
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.18508004 eV

  energy without entropy =      -80.15910576  energy(sigma->0) =      -80.17209290


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9066: real time      2.9071
     EDDAV:  cpu time      2.3512: real time      2.3514
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3367: real time      0.3368
    MIXING:  cpu time      0.1053: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      5.8112: real time      5.8121

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1113151E-01  (-0.2577369E-02)
 number of electron     127.0000011 magnetization       1.4513119
 augmentation part       37.9181105 magnetization       0.7655308

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.012968 electrons x Angstroem
 Tr[quadrupol]      -639.175092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction         -0.154211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91652E-01    rms(broyden)= 0.91651E-01
  rms(prec ) = 0.10340E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  1.9455  0.6877  0.3940  0.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.96842760
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38583.65301169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.09496379
  PAW double counting   =     11098.72880758   -10792.87339895
  entropy T*S    EENTRO =        -0.02791149
  eigenvalues    EBANDS =      -438.91557958
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.17394852 eV

  energy without entropy =      -80.14603703  energy(sigma->0) =      -80.15999278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1196: real time      0.1197
    SETDIJ:  cpu time      2.9058: real time      2.9062
     EDDAV:  cpu time      2.3853: real time      2.3857
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3494: real time      0.3494
    MIXING:  cpu time      0.1062: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time      5.8671: real time      5.8680

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.6107057E-02  (-0.1903385E-02)
 number of electron     127.0000011 magnetization       1.4268264
 augmentation part       37.9164344 magnetization       0.8207992

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003078 electrons x Angstroem
 Tr[quadrupol]      -639.157274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction         -0.036605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43809E-01    rms(broyden)= 0.43808E-01
  rms(prec ) = 0.47376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8397
  2.2688  0.7065  0.7065  0.1790  0.3377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.08606001
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38583.28147497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.09796911
  PAW double counting   =     11084.40629087   -10778.47551046
  entropy T*S    EENTRO =        -0.02557885
  eigenvalues    EBANDS =      -439.47935138
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.16784147 eV

  energy without entropy =      -80.14226262  energy(sigma->0) =      -80.15505204


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1126
    SETDIJ:  cpu time      2.9064: real time      2.9068
     EDDAV:  cpu time      2.3551: real time      2.3559
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3331
    MIXING:  cpu time      0.1076: real time      0.1076
    --------------------------------------------
      LOOP:  cpu time      5.8154: real time      5.8168

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2130446E-02  (-0.4630886E-03)
 number of electron     127.0000011 magnetization       1.4192172
 augmentation part       37.9182054 magnetization       0.7763201

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.010428 electrons x Angstroem
 Tr[quadrupol]      -639.116206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction         -0.124010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29717E-01    rms(broyden)= 0.29717E-01
  rms(prec ) = 0.31959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.3008  0.7272  0.7272  0.1779  0.3901  0.2919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.99863868
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38582.32159589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.09860327
  PAW double counting   =     11077.87246197   -10771.91641890
  entropy T*S    EENTRO =        -0.02606079
  eigenvalues    EBANDS =      -440.37509357
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.16571102 eV

  energy without entropy =      -80.13965023  energy(sigma->0) =      -80.15268063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9050: real time      2.9054
     EDDAV:  cpu time      2.4658: real time      2.4662
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3340
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      5.9152: real time      5.9162

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.1031614E-02  (-0.8781357E-04)
 number of electron     127.0000011 magnetization       1.4015585
 augmentation part       37.9170358 magnetization       0.7704389

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.010607 electrons x Angstroem
 Tr[quadrupol]      -639.116560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction         -0.126132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13565E-01    rms(broyden)= 0.13565E-01
  rms(prec ) = 0.14818E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.3358  0.8892  0.8892  0.6224  0.1782  0.3768  0.3046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.99651647
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38582.34420458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.09495955
  PAW double counting   =     11077.44801557   -10771.48923964
  entropy T*S    EENTRO =        -0.02624758
  eigenvalues    EBANDS =      -440.35029664
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.16674264 eV

  energy without entropy =      -80.14049506  energy(sigma->0) =      -80.15361885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9078: real time      2.9083
     EDDAV:  cpu time      2.3824: real time      2.3827
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1101: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time      5.8435: real time      5.8444

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2365125E-02  (-0.2883902E-04)
 number of electron     127.0000011 magnetization       1.3795733
 augmentation part       37.9181270 magnetization       0.7531342

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.011602 electrons x Angstroem
 Tr[quadrupol]      -639.098330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction         -0.137964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10104E-01    rms(broyden)= 0.10104E-01
  rms(prec ) = 0.10534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8719
  2.2793  1.5485  0.9801  0.6860  0.5988  0.1782  0.3932  0.3107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.98468000
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38581.92822841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.09180219
  PAW double counting   =     11076.31940916   -10770.35939563
  entropy T*S    EENTRO =        -0.02625283
  eigenvalues    EBANDS =      -440.75487645
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.16910776 eV

  energy without entropy =      -80.14285493  energy(sigma->0) =      -80.15598134


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.9071: real time      2.9076
     EDDAV:  cpu time      2.3975: real time      2.3980
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3321: real time      0.3321
    MIXING:  cpu time      0.1117: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time      5.8595: real time      5.8605

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3831399E-02  (-0.1902648E-04)
 number of electron     127.0000011 magnetization       1.3644001
 augmentation part       37.9181087 magnetization       0.7430115

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.013261 electrons x Angstroem
 Tr[quadrupol]      -639.081173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction         -0.157699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91034E-02    rms(broyden)= 0.91033E-02
  rms(prec ) = 0.93696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8700
  2.4202  1.7985  0.9571  0.7316  0.6633  0.1782  0.3062  0.4015  0.3732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.96493856
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38581.59910231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.08653788
  PAW double counting   =     11075.74100121   -10769.78074941
  entropy T*S    EENTRO =        -0.02616630
  eigenvalues    EBANDS =      -441.06315301
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.17293916 eV

  energy without entropy =      -80.14677286  energy(sigma->0) =      -80.15985601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.9066: real time      2.9070
     EDDAV:  cpu time      2.3737: real time      2.3739
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3355: real time      0.3357
    MIXING:  cpu time      0.1148: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time      5.8412: real time      5.8420

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2721763E-02  (-0.8076368E-05)
 number of electron     127.0000011 magnetization       1.3398206
 augmentation part       37.9180048 magnetization       0.7187745

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.014800 electrons x Angstroem
 Tr[quadrupol]      -639.069265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction         -0.176002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63404E-02    rms(broyden)= 0.63404E-02
  rms(prec ) = 0.65114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9298
  2.8296  1.9305  1.0109  1.0109  0.6948  0.5859  0.1782  0.4023  0.3100  0.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.94662837
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38581.38959002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.08343423
  PAW double counting   =     11075.17818621   -10769.21620287
  entropy T*S    EENTRO =        -0.02618672
  eigenvalues    EBANDS =      -441.25568434
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.17566092 eV

  energy without entropy =      -80.14947420  energy(sigma->0) =      -80.16256756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.9036: real time      2.9041
     EDDAV:  cpu time      2.3507: real time      2.3515
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3324
    MIXING:  cpu time      0.1151: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time      5.8141: real time      5.8155

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4702136E-02  (-0.5391837E-05)
 number of electron     127.0000011 magnetization       1.3193946
 augmentation part       37.9177905 magnetization       0.7028442

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017539 electrons x Angstroem
 Tr[quadrupol]      -639.051247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000051 eV
 added-field ion interaction         -0.208566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53437E-02    rms(broyden)= 0.53437E-02
  rms(prec ) = 0.59786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9743
  3.3345  1.9998  1.1655  1.1655  0.1782  0.7052  0.5662  0.5662  0.3923  0.3078
  0.3359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91404958
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38581.09471018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07809196
  PAW double counting   =     11074.60994440   -10768.64640503
  entropy T*S    EENTRO =        -0.02610765
  eigenvalues    EBANDS =      -441.51898035
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.18036306 eV

  energy without entropy =      -80.15425541  energy(sigma->0) =      -80.16730923


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.9065: real time      2.9068
     EDDAV:  cpu time      2.3834: real time      2.3837
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3320
    MIXING:  cpu time      0.1171: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      5.8496: real time      5.8504

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.3214196E-02  (-0.3237210E-05)
 number of electron     127.0000011 magnetization       1.2867564
 augmentation part       37.9178297 magnetization       0.6730558

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019450 electrons x Angstroem
 Tr[quadrupol]      -639.036363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000063 eV
 added-field ion interaction         -0.231299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37219E-02    rms(broyden)= 0.37218E-02
  rms(prec ) = 0.40446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1335
  4.8055  2.3144  1.2897  1.2897  0.8787  0.7197  0.1782  0.5995  0.4973  0.3876
  0.3085  0.3337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89130522
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38580.84910911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07382441
  PAW double counting   =     11074.59022244   -10768.62735973
  entropy T*S    EENTRO =        -0.02611386
  eigenvalues    EBANDS =      -441.74010083
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.18357726 eV

  energy without entropy =      -80.15746339  energy(sigma->0) =      -80.17052032


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9050: real time      2.9052
     EDDAV:  cpu time      2.3978: real time      2.3982
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3329
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      5.8662: real time      5.8670

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2367778E-02  (-0.4970917E-05)
 number of electron     127.0000011 magnetization       1.2684252
 augmentation part       37.9181789 magnetization       0.6615322

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022529 electrons x Angstroem
 Tr[quadrupol]      -639.010717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000084 eV
 added-field ion interaction         -0.267907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26911E-02    rms(broyden)= 0.26911E-02
  rms(prec ) = 0.28917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3528
  7.6605  2.4800  1.6397  1.0690  1.0690  0.7267  0.7267  0.5748  0.1782  0.4343
  0.3865  0.3085  0.3331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.85467568
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38580.41691254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06936095
  PAW double counting   =     11074.97775831   -10769.01705888
  entropy T*S    EENTRO =        -0.02606707
  eigenvalues    EBANDS =      -442.13145569
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.18594503 eV

  energy without entropy =      -80.15987796  energy(sigma->0) =      -80.17291150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9026: real time      2.9030
     EDDAV:  cpu time      2.4079: real time      2.4083
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      5.8754: real time      5.8764

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.4858533E-03  (-0.1785096E-05)
 number of electron     127.0000011 magnetization       1.2643285
 augmentation part       37.9182284 magnetization       0.6594752

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024511 electrons x Angstroem
 Tr[quadrupol]      -638.996399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000100 eV
 added-field ion interaction         -0.291486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14789E-02    rms(broyden)= 0.14789E-02
  rms(prec ) = 0.17376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3847
  8.6915  2.5542  1.6697  1.1568  1.0062  0.8864  0.6629  0.6629  0.1782  0.4821
  0.3084  0.4142  0.3787  0.3333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.83108150
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38580.20109967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06805027
  PAW double counting   =     11075.11050933   -10769.14998171
  entropy T*S    EENTRO =        -0.02603362
  eigenvalues    EBANDS =      -442.32271119
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.18643089 eV

  energy without entropy =      -80.16039726  energy(sigma->0) =      -80.17341408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9068: real time      2.9072
     EDDAV:  cpu time      2.3168: real time      2.3171
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3319
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      5.7925: real time      5.7934

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3708593E-04  (-0.4046514E-06)
 number of electron     127.0000011 magnetization       1.2639139
 augmentation part       37.9181055 magnetization       0.6597840

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025088 electrons x Angstroem
 Tr[quadrupol]      -638.993443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.298344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68473E-03    rms(broyden)= 0.68472E-03
  rms(prec ) = 0.77473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3526
  8.8184  2.5812  1.5064  1.5064  0.9444  0.9444  0.7146  0.7146  0.1782  0.5205
  0.4595  0.3082  0.3335  0.3791  0.3791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82421804
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38580.18115690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06807585
  PAW double counting   =     11075.18067004   -10769.21982391
  entropy T*S    EENTRO =        -0.02603051
  eigenvalues    EBANDS =      -442.33610062
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.18639380 eV

  energy without entropy =      -80.16036329  energy(sigma->0) =      -80.17337855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9039: real time      2.9044
     EDDAV:  cpu time      1.9518: real time      1.9520
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9669: real time      4.9678

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.8152711E-07  (-0.9763429E-07)
 number of electron     127.0000011 magnetization       1.2639139
 augmentation part       37.9181055 magnetization       0.6597840

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025201 electrons x Angstroem
 Tr[quadrupol]      -638.993172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.299688 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82287378
  Ewald energy   TEWEN  =     29104.28578138
  -Hartree energ DENC   =    -38580.19747818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06820413
  PAW double counting   =     11075.19725426   -10769.23615044
  entropy T*S    EENTRO =        -0.02603164
  eigenvalues    EBANDS =      -442.31882001
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.18639388 eV

  energy without entropy =      -80.16036224  energy(sigma->0) =      -80.17337806


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7523       2 -73.7285       3 -73.7425       4 -73.7723       5 -74.1132
       6 -73.9412       7 -74.1007       8 -74.1216       9 -74.6223      10 -73.6607
      11 -73.6490      12 -73.6533      13 -75.1204      14 -38.5574
 
 
 
 E-fermi :   0.0808     XC(G=0):  -5.6039     alpha+bet : -5.6935

 val. band max:        0.0724571770   @ k =   0.5000   0.5000   0.0000
 cond. band min:       0.1364067591   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0639495820
 Fermi energy:         0.0807753869

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.5262      1.00000
      2      -9.2176      1.00000
      3      -7.6112      1.00000
      4      -7.0909      1.00000
      5      -6.7331      1.00000
      6      -6.6175      1.00000
      7      -6.6043      1.00000
      8      -6.4642      1.00000
      9      -6.3960      1.00000
     10      -6.3905      1.00000
     11      -6.2406      1.00000
     12      -5.9423      1.00000
     13      -5.9334      1.00000
     14      -5.8724      1.00000
     15      -5.8200      1.00000
     16      -5.8069      1.00000
     17      -5.6720      1.00000
     18      -4.5443      1.00000
     19      -4.5193      1.00000
     20      -4.1657      1.00000
     21      -4.0293      1.00000
     22      -3.9646      1.00000
     23      -3.8931      1.00000
     24      -3.7793      1.00000
     25      -3.6506      1.00000
     26      -3.6480      1.00000
     27      -3.5468      1.00000
     28      -3.3527      1.00000
     29      -3.3392      1.00000
     30      -3.2203      1.00000
     31      -3.2072      1.00000
     32      -2.9787      1.00000
     33      -2.9721      1.00000
     34      -2.9217      1.00000
     35      -2.8945      1.00000
     36      -2.3909      1.00000
     37      -2.2963      1.00000
     38      -2.2133      1.00000
     39      -1.9141      1.00000
     40      -1.5797      1.00000
     41      -1.4703      1.00000
     42      -1.4252      1.00000
     43      -1.4178      1.00000
     44      -1.3766      1.00000
     45      -1.3479      1.00000
     46      -1.3151      1.00000
     47      -0.9247      1.00000
     48      -0.7912      1.00000
     49      -0.7124      1.00000
     50      -0.5988      1.00000
     51      -0.3547      1.00000
     52      -0.3197      1.00000
     53      -0.2464      1.00000
     54      -0.1888      1.00000
     55      -0.1703      1.00000
     56      -0.1049      1.00000
     57      -0.1004      1.00000
     58       0.0438      0.85215
     59       0.0644      0.67837
     60       0.0689      0.63166
     61       0.2202      0.00004
     62       0.2424      0.00000
     63       0.2466      0.00000
     64       0.3822      0.00000
     65       0.3862      0.00000
     66       0.3881      0.00000
     67       0.4486      0.00000
     68       0.9759      0.00000
     69       1.1202      0.00000
     70       1.2561      0.00000
     71       1.5785      0.00000
     72       2.7306      0.00000
     73       2.7704      0.00000
     74       2.7913      0.00000
     75       2.8010      0.00000
     76       2.8219      0.00000
     77       2.8406      0.00000
     78       5.2084      0.00000
     79       5.5897      0.00000
     80       5.8505      0.00000
     81       5.8970      0.00000
     82       5.9552      0.00000
     83       6.0710      0.00000
     84       6.1031      0.00000
     85       6.4410      0.00000
     86       6.5047      0.00000
     87       6.8650      0.00000
     88       6.9079      0.00000
     89       7.7583      0.00000
     90       7.9237      0.00000
     91       8.5740      0.00000
     92       9.1595      0.00000
     93       9.5055      0.00000
     94       9.8035      0.00000
     95      10.1917      0.00000
     96      10.6720      0.00000
     97      10.8480      0.00000
     98      10.9443      0.00000
     99      11.0284      0.00000
    100      11.0420      0.00000
    101      11.0944      0.00000
    102      11.1548      0.00000
    103      11.2431      0.00000
    104      11.4948      0.00000
    105      11.9628      0.00000
    106      12.0393      0.00000
    107      12.0904      0.00000
    108      12.2315      0.00000
    109      12.4563      0.00000
    110      12.4785      0.00000
    111      12.5383      0.00000
    112      12.7471      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.5246      1.00000
      2      -7.4410      1.00000
      3      -7.3729      1.00000
      4      -6.4882      1.00000
      5      -6.1200      1.00000
      6      -6.0170      1.00000
      7      -5.7259      1.00000
      8      -5.6695      1.00000
      9      -5.5566      1.00000
     10      -5.5472      1.00000
     11      -5.4338      1.00000
     12      -5.3928      1.00000
     13      -5.0787      1.00000
     14      -5.0367      1.00000
     15      -4.8520      1.00000
     16      -4.7484      1.00000
     17      -4.6915      1.00000
     18      -4.6777      1.00000
     19      -4.3985      1.00000
     20      -4.3231      1.00000
     21      -4.2577      1.00000
     22      -4.2041      1.00000
     23      -4.1818      1.00000
     24      -4.1596      1.00000
     25      -3.9274      1.00000
     26      -3.7182      1.00000
     27      -3.6202      1.00000
     28      -3.5408      1.00000
     29      -3.4778      1.00000
     30      -3.4014      1.00000
     31      -3.3489      1.00000
     32      -3.3028      1.00000
     33      -3.2084      1.00000
     34      -3.0739      1.00000
     35      -3.0243      1.00000
     36      -2.9879      1.00000
     37      -2.9460      1.00000
     38      -2.9252      1.00000
     39      -2.8488      1.00000
     40      -2.6747      1.00000
     41      -2.6524      1.00000
     42      -2.5759      1.00000
     43      -2.4711      1.00000
     44      -2.2137      1.00000
     45      -2.1735      1.00000
     46      -2.0457      1.00000
     47      -1.8704      1.00000
     48      -1.8382      1.00000
     49      -1.7973      1.00000
     50      -1.7246      1.00000
     51      -1.6393      1.00000
     52      -1.5991      1.00000
     53      -1.5351      1.00000
     54      -1.4838      1.00000
     55      -1.4704      1.00000
     56      -1.2892      1.00000
     57      -0.9103      1.00000
     58      -0.8629      1.00000
     59      -0.8399      1.00000
     60      -0.7430      1.00000
     61      -0.5069      1.00000
     62      -0.4410      1.00000
     63      -0.2003      1.00000
     64      -0.1175      1.00000
     65      -0.0386      0.99963
     66       0.0258      0.93998
     67       0.1471      0.03037
     68       0.5060      0.00000
     69       1.5782      0.00000
     70       2.0326      0.00000
     71       2.1186      0.00000
     72       2.2130      0.00000
     73       3.0108      0.00000
     74       3.0170      0.00000
     75       4.6018      0.00000
     76       4.7272      0.00000
     77       4.8832      0.00000
     78       5.4219      0.00000
     79       6.3009      0.00000
     80       6.8345      0.00000
     81       7.2229      0.00000
     82       7.4126      0.00000
     83       7.5253      0.00000
     84       7.5589      0.00000
     85       7.8153      0.00000
     86       7.9136      0.00000
     87       7.9903      0.00000
     88       8.0141      0.00000
     89       8.2921      0.00000
     90       8.5717      0.00000
     91       9.1197      0.00000
     92       9.4147      0.00000
     93       9.4547      0.00000
     94       9.6342      0.00000
     95       9.7075      0.00000
     96       9.8466      0.00000
     97       9.9691      0.00000
     98      10.0830      0.00000
     99      10.4946      0.00000
    100      10.6272      0.00000
    101      10.9546      0.00000
    102      11.0829      0.00000
    103      11.4412      0.00000
    104      11.5687      0.00000
    105      11.8122      0.00000
    106      12.1067      0.00000
    107      12.2956      0.00000
    108      12.5349      0.00000
    109      12.5650      0.00000
    110      12.7048      0.00000
    111      12.7959      0.00000
    112      12.9131      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.5246      1.00000
      2      -7.4690      1.00000
      3      -7.3613      1.00000
      4      -6.4577      1.00000
      5      -6.1144      1.00000
      6      -6.0783      1.00000
      7      -5.7281      1.00000
      8      -5.6405      1.00000
      9      -5.5840      1.00000
     10      -5.5316      1.00000
     11      -5.4217      1.00000
     12      -5.3829      1.00000
     13      -5.0977      1.00000
     14      -5.0296      1.00000
     15      -4.9038      1.00000
     16      -4.7623      1.00000
     17      -4.6759      1.00000
     18      -4.6584      1.00000
     19      -4.4383      1.00000
     20      -4.3371      1.00000
     21      -4.2527      1.00000
     22      -4.2169      1.00000
     23      -4.1423      1.00000
     24      -4.1353      1.00000
     25      -3.8843      1.00000
     26      -3.7204      1.00000
     27      -3.6613      1.00000
     28      -3.5593      1.00000
     29      -3.4422      1.00000
     30      -3.3617      1.00000
     31      -3.3406      1.00000
     32      -3.2903      1.00000
     33      -3.1793      1.00000
     34      -3.0553      1.00000
     35      -3.0156      1.00000
     36      -2.9823      1.00000
     37      -2.9568      1.00000
     38      -2.9081      1.00000
     39      -2.8090      1.00000
     40      -2.6927      1.00000
     41      -2.6715      1.00000
     42      -2.5729      1.00000
     43      -2.5543      1.00000
     44      -2.2028      1.00000
     45      -2.1723      1.00000
     46      -2.0735      1.00000
     47      -1.8577      1.00000
     48      -1.8340      1.00000
     49      -1.7655      1.00000
     50      -1.7486      1.00000
     51      -1.6272      1.00000
     52      -1.6006      1.00000
     53      -1.5484      1.00000
     54      -1.4751      1.00000
     55      -1.4505      1.00000
     56      -1.2768      1.00000
     57      -0.9385      1.00000
     58      -0.8642      1.00000
     59      -0.8426      1.00000
     60      -0.7148      1.00000
     61      -0.5267      1.00000
     62      -0.4453      1.00000
     63      -0.1955      1.00000
     64      -0.1294      1.00000
     65      -0.0334      0.99938
     66       0.0725      0.59300
     67       0.1364      0.05780
     68       0.4427      0.00000
     69       1.5740      0.00000
     70       2.0280      0.00000
     71       2.1125      0.00000
     72       2.1863      0.00000
     73       3.0085      0.00000
     74       3.0342      0.00000
     75       4.5479      0.00000
     76       4.7432      0.00000
     77       4.8787      0.00000
     78       5.4664      0.00000
     79       6.3186      0.00000
     80       6.8363      0.00000
     81       7.2235      0.00000
     82       7.4364      0.00000
     83       7.4569      0.00000
     84       7.5602      0.00000
     85       7.8031      0.00000
     86       7.9417      0.00000
     87       7.9867      0.00000
     88       8.0019      0.00000
     89       8.3464      0.00000
     90       8.4913      0.00000
     91       9.0999      0.00000
     92       9.4002      0.00000
     93       9.5362      0.00000
     94       9.6610      0.00000
     95       9.7250      0.00000
     96       9.8993      0.00000
     97       9.9960      0.00000
     98      10.0430      0.00000
     99      10.4324      0.00000
    100      10.5897      0.00000
    101      10.9610      0.00000
    102      11.0529      0.00000
    103      11.3753      0.00000
    104      11.6116      0.00000
    105      11.9034      0.00000
    106      12.1444      0.00000
    107      12.3081      0.00000
    108      12.5004      0.00000
    109      12.6915      0.00000
    110      12.7194      0.00000
    111      12.7611      0.00000
    112      12.8239      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.5248      1.00000
      2      -7.4606      1.00000
      3      -7.3642      1.00000
      4      -6.4817      1.00000
      5      -6.0949      1.00000
      6      -6.0635      1.00000
      7      -5.7358      1.00000
      8      -5.6591      1.00000
      9      -5.5519      1.00000
     10      -5.5392      1.00000
     11      -5.4436      1.00000
     12      -5.3596      1.00000
     13      -5.0804      1.00000
     14      -5.0218      1.00000
     15      -4.8990      1.00000
     16      -4.7792      1.00000
     17      -4.6815      1.00000
     18      -4.6630      1.00000
     19      -4.4139      1.00000
     20      -4.2822      1.00000
     21      -4.2755      1.00000
     22      -4.1969      1.00000
     23      -4.1436      1.00000
     24      -4.0820      1.00000
     25      -3.9525      1.00000
     26      -3.7798      1.00000
     27      -3.5981      1.00000
     28      -3.5586      1.00000
     29      -3.4842      1.00000
     30      -3.3843      1.00000
     31      -3.3256      1.00000
     32      -3.3128      1.00000
     33      -3.1869      1.00000
     34      -3.0644      1.00000
     35      -3.0223      1.00000
     36      -3.0033      1.00000
     37      -2.9530      1.00000
     38      -2.9223      1.00000
     39      -2.8020      1.00000
     40      -2.6844      1.00000
     41      -2.6626      1.00000
     42      -2.6202      1.00000
     43      -2.5699      1.00000
     44      -2.2028      1.00000
     45      -2.1818      1.00000
     46      -2.1666      1.00000
     47      -1.8610      1.00000
     48      -1.8099      1.00000
     49      -1.7545      1.00000
     50      -1.7505      1.00000
     51      -1.6426      1.00000
     52      -1.5991      1.00000
     53      -1.4782      1.00000
     54      -1.4688      1.00000
     55      -1.4404      1.00000
     56      -1.0635      1.00000
     57      -1.0382      1.00000
     58      -0.8875      1.00000
     59      -0.8439      1.00000
     60      -0.8303      1.00000
     61      -0.4817      1.00000
     62      -0.3500      1.00000
     63      -0.1990      1.00000
     64      -0.1615      1.00000
     65      -0.0360      0.99952
     66       0.0623      0.69958
     67       0.1422      0.04109
     68       0.4755      0.00000
     69       1.6051      0.00000
     70       2.0092      0.00000
     71       2.0977      0.00000
     72       2.1737      0.00000
     73       2.9841      0.00000
     74       3.0395      0.00000
     75       4.5387      0.00000
     76       4.6793      0.00000
     77       4.8838      0.00000
     78       5.4347      0.00000
     79       6.3952      0.00000
     80       6.7497      0.00000
     81       7.3303      0.00000
     82       7.4097      0.00000
     83       7.4519      0.00000
     84       7.4968      0.00000
     85       7.7438      0.00000
     86       7.9327      0.00000
     87       7.9876      0.00000
     88       8.0209      0.00000
     89       8.3448      0.00000
     90       8.6738      0.00000
     91       9.1075      0.00000
     92       9.3827      0.00000
     93       9.5798      0.00000
     94       9.7054      0.00000
     95       9.7673      0.00000
     96       9.8059      0.00000
     97       9.9766      0.00000
     98      10.1950      0.00000
     99      10.4913      0.00000
    100      10.6547      0.00000
    101      11.0181      0.00000
    102      11.1520      0.00000
    103      11.4599      0.00000
    104      11.6787      0.00000
    105      11.8121      0.00000
    106      12.0859      0.00000
    107      12.3776      0.00000
    108      12.4265      0.00000
    109      12.6039      0.00000
    110      12.7020      0.00000
    111      12.8288      0.00000
    112      12.8930      0.00000
 Fermi energy:         0.0807753869

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.5125      1.00000
      2      -9.1992      1.00000
      3      -7.6033      1.00000
      4      -7.0412      1.00000
      5      -6.6727      1.00000
      6      -6.5280      1.00000
      7      -6.5072      1.00000
      8      -6.4088      1.00000
      9      -6.3611      1.00000
     10      -6.3553      1.00000
     11      -6.1997      1.00000
     12      -5.9205      1.00000
     13      -5.9122      1.00000
     14      -5.8497      1.00000
     15      -5.7574      1.00000
     16      -5.7428      1.00000
     17      -5.6151      1.00000
     18      -4.5151      1.00000
     19      -4.4962      1.00000
     20      -4.1363      1.00000
     21      -3.9840      1.00000
     22      -3.8960      1.00000
     23      -3.8216      1.00000
     24      -3.6993      1.00000
     25      -3.5162      1.00000
     26      -3.5111      1.00000
     27      -3.4796      1.00000
     28      -3.2969      1.00000
     29      -3.2803      1.00000
     30      -3.1842      1.00000
     31      -3.1738      1.00000
     32      -2.9529      1.00000
     33      -2.8940      1.00000
     34      -2.8431      1.00000
     35      -2.8330      1.00000
     36      -2.3587      1.00000
     37      -2.2719      1.00000
     38      -2.1819      1.00000
     39      -1.8501      1.00000
     40      -1.5401      1.00000
     41      -1.4211      1.00000
     42      -1.3520      1.00000
     43      -1.3455      1.00000
     44      -1.3371      1.00000
     45      -1.2705      1.00000
     46      -1.2365      1.00000
     47      -0.8769      1.00000
     48      -0.7527      1.00000
     49      -0.6784      1.00000
     50      -0.5514      1.00000
     51      -0.2819      1.00000
     52      -0.2493      1.00000
     53      -0.1837      1.00000
     54      -0.1363      1.00000
     55      -0.1143      1.00000
     56      -0.0291      0.99906
     57      -0.0224      0.99824
     58       0.2034      0.00026
     59       0.2084      0.00015
     60       0.2151      0.00007
     61       0.2768      0.00000
     62       0.2997      0.00000
     63       0.3025      0.00000
     64       0.4237      0.00000
     65       0.4709      0.00000
     66       0.4787      0.00000
     67       0.4870      0.00000
     68       0.9925      0.00000
     69       1.1282      0.00000
     70       1.2663      0.00000
     71       1.5956      0.00000
     72       2.7682      0.00000
     73       2.8106      0.00000
     74       2.8389      0.00000
     75       2.8433      0.00000
     76       2.8833      0.00000
     77       2.8900      0.00000
     78       5.2312      0.00000
     79       5.7365      0.00000
     80       5.8752      0.00000
     81       5.9272      0.00000
     82       6.0149      0.00000
     83       6.0981      0.00000
     84       6.1302      0.00000
     85       6.5015      0.00000
     86       6.5589      0.00000
     87       6.9268      0.00000
     88       6.9642      0.00000
     89       7.8043      0.00000
     90       7.9840      0.00000
     91       8.6648      0.00000
     92       9.1773      0.00000
     93       9.5196      0.00000
     94       9.8203      0.00000
     95      10.2252      0.00000
     96      10.6967      0.00000
     97      10.8828      0.00000
     98      10.9907      0.00000
     99      11.0819      0.00000
    100      11.0953      0.00000
    101      11.1488      0.00000
    102      11.1739      0.00000
    103      11.3102      0.00000
    104      11.4851      0.00000
    105      12.0222      0.00000
    106      12.1062      0.00000
    107      12.1521      0.00000
    108      12.2825      0.00000
    109      12.5720      0.00000
    110      12.5982      0.00000
    111      12.6405      0.00000
    112      12.8505      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.5109      1.00000
      2      -7.4201      1.00000
      3      -7.3473      1.00000
      4      -6.4743      1.00000
      5      -6.0981      1.00000
      6      -5.9880      1.00000
      7      -5.6749      1.00000
      8      -5.5943      1.00000
      9      -5.5180      1.00000
     10      -5.4989      1.00000
     11      -5.3827      1.00000
     12      -5.3431      1.00000
     13      -4.9850      1.00000
     14      -4.9205      1.00000
     15      -4.7886      1.00000
     16      -4.7040      1.00000
     17      -4.6507      1.00000
     18      -4.6316      1.00000
     19      -4.3470      1.00000
     20      -4.2871      1.00000
     21      -4.1942      1.00000
     22      -4.1419      1.00000
     23      -4.1140      1.00000
     24      -4.0824      1.00000
     25      -3.8598      1.00000
     26      -3.6672      1.00000
     27      -3.5702      1.00000
     28      -3.5073      1.00000
     29      -3.4314      1.00000
     30      -3.3585      1.00000
     31      -3.3041      1.00000
     32      -3.2580      1.00000
     33      -3.1723      1.00000
     34      -3.0282      1.00000
     35      -2.9840      1.00000
     36      -2.9444      1.00000
     37      -2.9037      1.00000
     38      -2.8852      1.00000
     39      -2.7986      1.00000
     40      -2.6266      1.00000
     41      -2.5809      1.00000
     42      -2.4884      1.00000
     43      -2.4380      1.00000
     44      -2.1098      1.00000
     45      -2.0415      1.00000
     46      -1.9776      1.00000
     47      -1.8235      1.00000
     48      -1.7796      1.00000
     49      -1.7685      1.00000
     50      -1.6490      1.00000
     51      -1.5956      1.00000
     52      -1.5432      1.00000
     53      -1.4911      1.00000
     54      -1.4178      1.00000
     55      -1.4137      1.00000
     56      -1.2260      1.00000
     57      -0.8467      1.00000
     58      -0.7820      1.00000
     59      -0.7729      1.00000
     60      -0.6761      1.00000
     61      -0.4542      1.00000
     62      -0.3741      1.00000
     63      -0.1425      1.00000
     64      -0.0583      0.99996
     65       0.0446      0.84675
     66       0.1556      0.01719
     67       0.2394      0.00000
     68       0.5741      0.00000
     69       1.6294      0.00000
     70       2.1139      0.00000
     71       2.1880      0.00000
     72       2.2702      0.00000
     73       3.0390      0.00000
     74       3.0552      0.00000
     75       4.6265      0.00000
     76       4.7635      0.00000
     77       4.9223      0.00000
     78       5.4585      0.00000
     79       6.3172      0.00000
     80       6.9059      0.00000
     81       7.3793      0.00000
     82       7.4571      0.00000
     83       7.5642      0.00000
     84       7.6049      0.00000
     85       7.8362      0.00000
     86       8.0053      0.00000
     87       8.0288      0.00000
     88       8.0536      0.00000
     89       8.3305      0.00000
     90       8.6117      0.00000
     91       9.1692      0.00000
     92       9.4443      0.00000
     93       9.4929      0.00000
     94       9.6916      0.00000
     95       9.7566      0.00000
     96       9.9059      0.00000
     97      10.0595      0.00000
     98      10.1270      0.00000
     99      10.5349      0.00000
    100      10.7675      0.00000
    101      10.9942      0.00000
    102      11.1723      0.00000
    103      11.5100      0.00000
    104      11.6097      0.00000
    105      11.8785      0.00000
    106      12.1527      0.00000
    107      12.3437      0.00000
    108      12.5856      0.00000
    109      12.6193      0.00000
    110      12.7687      0.00000
    111      12.8463      0.00000
    112      12.9482      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.5109      1.00000
      2      -7.4461      1.00000
      3      -7.3369      1.00000
      4      -6.4443      1.00000
      5      -6.0922      1.00000
      6      -6.0496      1.00000
      7      -5.6705      1.00000
      8      -5.5791      1.00000
      9      -5.5400      1.00000
     10      -5.4825      1.00000
     11      -5.3708      1.00000
     12      -5.3319      1.00000
     13      -5.0108      1.00000
     14      -4.9132      1.00000
     15      -4.8425      1.00000
     16      -4.7148      1.00000
     17      -4.6370      1.00000
     18      -4.6138      1.00000
     19      -4.3800      1.00000
     20      -4.3058      1.00000
     21      -4.1699      1.00000
     22      -4.1432      1.00000
     23      -4.1058      1.00000
     24      -4.0460      1.00000
     25      -3.8298      1.00000
     26      -3.6681      1.00000
     27      -3.6272      1.00000
     28      -3.5032      1.00000
     29      -3.4064      1.00000
     30      -3.3093      1.00000
     31      -3.2990      1.00000
     32      -3.2398      1.00000
     33      -3.1494      1.00000
     34      -3.0113      1.00000
     35      -2.9767      1.00000
     36      -2.9353      1.00000
     37      -2.9122      1.00000
     38      -2.8685      1.00000
     39      -2.7592      1.00000
     40      -2.6363      1.00000
     41      -2.6059      1.00000
     42      -2.5226      1.00000
     43      -2.4809      1.00000
     44      -2.0917      1.00000
     45      -2.0550      1.00000
     46      -2.0025      1.00000
     47      -1.8064      1.00000
     48      -1.7896      1.00000
     49      -1.7198      1.00000
     50      -1.6743      1.00000
     51      -1.5867      1.00000
     52      -1.5343      1.00000
     53      -1.5077      1.00000
     54      -1.4197      1.00000
     55      -1.3833      1.00000
     56      -1.2139      1.00000
     57      -0.8721      1.00000
     58      -0.7875      1.00000
     59      -0.7692      1.00000
     60      -0.6494      1.00000
     61      -0.4742      1.00000
     62      -0.3822      1.00000
     63      -0.1388      1.00000
     64      -0.0655      0.99998
     65       0.0514      0.79704
     66       0.1953      0.00060
     67       0.2380      0.00000
     68       0.5003      0.00000
     69       1.6247      0.00000
     70       2.1040      0.00000
     71       2.1854      0.00000
     72       2.2422      0.00000
     73       3.0346      0.00000
     74       3.0730      0.00000
     75       4.5741      0.00000
     76       4.7788      0.00000
     77       4.9201      0.00000
     78       5.4988      0.00000
     79       6.3381      0.00000
     80       6.9062      0.00000
     81       7.3780      0.00000
     82       7.4784      0.00000
     83       7.4966      0.00000
     84       7.6087      0.00000
     85       7.8324      0.00000
     86       8.0112      0.00000
     87       8.0254      0.00000
     88       8.0614      0.00000
     89       8.3835      0.00000
     90       8.5252      0.00000
     91       9.1441      0.00000
     92       9.4447      0.00000
     93       9.5705      0.00000
     94       9.7120      0.00000
     95       9.7886      0.00000
     96       9.9535      0.00000
     97      10.0766      0.00000
     98      10.0948      0.00000
     99      10.4819      0.00000
    100      10.6966      0.00000
    101      10.9841      0.00000
    102      11.1599      0.00000
    103      11.4602      0.00000
    104      11.6867      0.00000
    105      11.9409      0.00000
    106      12.1914      0.00000
    107      12.3489      0.00000
    108      12.5489      0.00000
    109      12.7547      0.00000
    110      12.7797      0.00000
    111      12.8127      0.00000
    112      12.8649      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.5111      1.00000
      2      -7.4391      1.00000
      3      -7.3393      1.00000
      4      -6.4671      1.00000
      5      -6.0689      1.00000
      6      -6.0403      1.00000
      7      -5.6831      1.00000
      8      -5.5898      1.00000
      9      -5.5082      1.00000
     10      -5.4928      1.00000
     11      -5.3935      1.00000
     12      -5.3094      1.00000
     13      -4.9879      1.00000
     14      -4.9057      1.00000
     15      -4.8353      1.00000
     16      -4.7346      1.00000
     17      -4.6423      1.00000
     18      -4.6173      1.00000
     19      -4.3570      1.00000
     20      -4.2398      1.00000
     21      -4.1983      1.00000
     22      -4.1272      1.00000
     23      -4.0899      1.00000
     24      -4.0138      1.00000
     25      -3.8980      1.00000
     26      -3.7229      1.00000
     27      -3.5722      1.00000
     28      -3.5053      1.00000
     29      -3.4415      1.00000
     30      -3.3400      1.00000
     31      -3.2843      1.00000
     32      -3.2592      1.00000
     33      -3.1553      1.00000
     34      -3.0173      1.00000
     35      -2.9756      1.00000
     36      -2.9611      1.00000
     37      -2.9101      1.00000
     38      -2.8829      1.00000
     39      -2.7490      1.00000
     40      -2.6382      1.00000
     41      -2.6164      1.00000
     42      -2.5699      1.00000
     43      -2.4798      1.00000
     44      -2.1293      1.00000
     45      -2.0764      1.00000
     46      -2.0296      1.00000
     47      -1.8043      1.00000
     48      -1.7659      1.00000
     49      -1.7216      1.00000
     50      -1.6749      1.00000
     51      -1.6015      1.00000
     52      -1.5350      1.00000
     53      -1.4203      1.00000
     54      -1.4126      1.00000
     55      -1.3917      1.00000
     56      -1.0038      1.00000
     57      -0.9661      1.00000
     58      -0.8191      1.00000
     59      -0.7768      1.00000
     60      -0.7479      1.00000
     61      -0.4258      1.00000
     62      -0.2960      1.00000
     63      -0.1393      1.00000
     64      -0.0984      1.00000
     65       0.0489      0.81639
     66       0.1842      0.00172
     67       0.2399      0.00000
     68       0.5376      0.00000
     69       1.6556      0.00000
     70       2.0730      0.00000
     71       2.1764      0.00000
     72       2.2349      0.00000
     73       3.0105      0.00000
     74       3.0784      0.00000
     75       4.5692      0.00000
     76       4.7063      0.00000
     77       4.9246      0.00000
     78       5.4720      0.00000
     79       6.4286      0.00000
     80       6.7965      0.00000
     81       7.4486      0.00000
     82       7.4930      0.00000
     83       7.5069      0.00000
     84       7.5575      0.00000
     85       7.7672      0.00000
     86       8.0171      0.00000
     87       8.0233      0.00000
     88       8.0496      0.00000
     89       8.3814      0.00000
     90       8.7105      0.00000
     91       9.1605      0.00000
     92       9.4223      0.00000
     93       9.6196      0.00000
     94       9.7781      0.00000
     95       9.8101      0.00000
     96       9.8690      0.00000
     97      10.0516      0.00000
     98      10.2500      0.00000
     99      10.5280      0.00000
    100      10.7434      0.00000
    101      11.1160      0.00000
    102      11.2571      0.00000
    103      11.4871      0.00000
    104      11.7262      0.00000
    105      11.8775      0.00000
    106      12.1347      0.00000
    107      12.4137      0.00000
    108      12.4823      0.00000
    109      12.6511      0.00000
    110      12.7687      0.00000
    111      12.8774      0.00000
    112      12.9211      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.698   0.005  -0.005  -0.007  -0.001  -6.795   0.005  -0.005
  0.005  -6.523   0.003  -0.001  -0.012   0.005  -6.624   0.003
 -0.005   0.003  -6.506   0.006  -0.003  -0.005   0.003  -6.608
 -0.007  -0.001   0.006  -6.523   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.696  -0.001  -0.012  -0.003
 -6.795   0.005  -0.005  -0.007  -0.001  -6.875   0.005  -0.005
  0.005  -6.624   0.003  -0.001  -0.012   0.005  -6.710   0.003
 -0.005   0.003  -6.608   0.006  -0.003  -0.005   0.003  -6.694
 -0.007  -0.001   0.006  -6.625   0.004  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.004  -6.793  -0.001  -0.011  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.002  -0.087  -0.004  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.680   0.006  -0.002  -0.006   0.000  -6.777   0.006  -0.002
  0.006  -6.507   0.003   0.001  -0.012   0.006  -6.609   0.002
 -0.002   0.003  -6.486   0.005  -0.002  -0.002   0.002  -6.589
 -0.006   0.001   0.005  -6.505   0.006  -0.006   0.001   0.005
  0.000  -0.012  -0.002   0.006  -6.680   0.000  -0.012  -0.002
 -6.777   0.006  -0.002  -0.006   0.000  -6.859   0.005  -0.002
  0.006  -6.609   0.002   0.001  -0.012   0.005  -6.695   0.002
 -0.002   0.002  -6.589   0.005  -0.002  -0.002   0.002  -6.676
 -0.006   0.001   0.005  -6.607   0.006  -0.006   0.001   0.005
  0.000  -0.012  -0.002   0.006  -6.778   0.000  -0.011  -0.002
 -0.000  -0.002  -0.059  -0.004  -0.000  -0.000  -0.002  -0.058
 -0.000  -0.003  -0.087  -0.006  -0.001  -0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.518   0.029  -0.111  -0.199  -0.023  -1.690  -0.021   0.074   0.019   0.015  -0.009  -0.000   0.003   0.001  -0.055  -0.000
  0.029   4.616   0.068  -0.055  -0.222  -0.018  -2.681  -0.042   0.036   0.047   0.026  -0.011  -0.276  -0.001  -0.001   0.019
 -0.111   0.068   4.490   0.130  -0.066   0.078  -0.044  -2.938  -0.085   0.046   1.044  -0.173   0.008  -0.383   0.004  -0.000
 -0.199  -0.055   0.130   4.549   0.016   0.033   0.036  -0.082  -2.636  -0.010   0.053  -0.020  -0.001  -0.011  -0.278   0.000
 -0.023  -0.222  -0.066   0.016   2.558   0.015   0.035   0.044  -0.013  -1.716  -0.002  -0.001  -0.057   0.001   0.002   0.003
 -1.690  -0.018   0.078   0.033   0.015   2.451   0.013  -0.053   0.099  -0.010   0.008  -0.002  -0.002  -0.001   0.054   0.000
 -0.021  -2.681  -0.044   0.036   0.035   0.013   2.631   0.028  -0.023   0.088  -0.014   0.004   0.264   0.001   0.001  -0.019
  0.074  -0.042  -2.938  -0.082   0.044  -0.053   0.028   3.166   0.055  -0.031  -0.834   0.082  -0.006   0.421  -0.003   0.000
  0.019   0.036  -0.085  -2.636  -0.013   0.099  -0.023   0.055   2.601   0.008  -0.028   0.007   0.001   0.006   0.266   0.000
  0.015   0.047   0.046  -0.010  -1.716  -0.010   0.088  -0.031   0.008   2.468   0.003  -0.000   0.055  -0.001  -0.001  -0.003
 -0.009   0.026   1.044   0.053  -0.002   0.008  -0.014  -0.834  -0.028   0.003   2.412  -0.500   0.001   0.191  -0.000   0.000
 -0.000  -0.011  -0.173  -0.020  -0.001  -0.002   0.004   0.082   0.007  -0.000  -0.500   0.126  -0.000  -0.074   0.000  -0.000
  0.003  -0.276   0.008  -0.001  -0.057  -0.002   0.264  -0.006   0.001   0.055   0.001  -0.000   0.256  -0.000  -0.002  -0.014
  0.001  -0.001  -0.383  -0.011   0.001  -0.001   0.001   0.421   0.006  -0.001   0.191  -0.074  -0.000   0.159   0.001   0.000
 -0.055  -0.001   0.004  -0.278   0.002   0.054   0.001  -0.003   0.266  -0.001  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019  -0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.158   0.026   0.082   0.040   0.047  -0.099  -0.016  -0.051  -0.024  -0.032   0.009  -0.003  -0.001  -0.003  -0.002   0.000
  0.026   0.079  -0.016   0.052  -0.001  -0.017  -0.045   0.010  -0.033   0.001  -0.005  -0.001   0.002   0.004  -0.001   0.000
  0.082  -0.016   0.148  -0.010   0.038  -0.056   0.010  -0.085   0.006  -0.026   0.018   0.002  -0.002  -0.009  -0.003   0.000
  0.040   0.052  -0.010   0.137   0.035  -0.026  -0.033   0.006  -0.082  -0.023  -0.006  -0.002  -0.001   0.005   0.000   0.000
  0.047  -0.001   0.038   0.035   0.101  -0.032   0.001  -0.024  -0.021  -0.061   0.004  -0.002   0.000  -0.001  -0.001   0.000
 -0.099  -0.017  -0.056  -0.026  -0.032   0.057   0.010   0.034   0.015   0.022  -0.006   0.002   0.001   0.002   0.001  -0.000
 -0.016  -0.045   0.010  -0.033   0.001   0.010   0.021  -0.007   0.021  -0.001   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.051   0.010  -0.085   0.006  -0.024   0.034  -0.007   0.043  -0.004   0.016  -0.012  -0.001   0.001   0.004   0.002  -0.000
 -0.024  -0.033   0.006  -0.082  -0.021   0.015   0.021  -0.004   0.044   0.014   0.003   0.001   0.000  -0.003  -0.001  -0.000
 -0.032   0.001  -0.026  -0.023  -0.061   0.022  -0.001   0.016   0.014   0.031  -0.002   0.001  -0.000   0.001   0.001  -0.000
  0.009  -0.005   0.018  -0.006   0.004  -0.006   0.003  -0.012   0.003  -0.002  -0.005   0.004  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.002  -0.002  -0.002   0.002   0.001  -0.001   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.002  -0.002  -0.001   0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.003   0.004  -0.009   0.005  -0.001   0.002  -0.002   0.004  -0.003   0.001  -0.003   0.000   0.000   0.000  -0.000   0.000
 -0.002  -0.001  -0.003   0.000  -0.001   0.001   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.083        -0.085
    CHARGE:  cpu time      0.4028: real time      0.4028
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7269: real time      2.7278
    STRESS:  cpu time      4.4687: real time      4.4692
    FORCOR:  cpu time      0.0607: real time      0.0608
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1259: real time      0.1259
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35861.40772 35784.15017-42541.28566    -2.33340    -0.18440     4.84500
  Hartree 37861.07405 37845.00268-37125.79699    -0.62409    -0.11775    -4.75757
  E(xc)    -562.93412  -563.29481  -568.85202    -0.04132    -0.00648     0.04205
  Local  -75937.73495-75866.83066 77337.55721     1.94298     0.17980     3.70897
  n-local    21.00439    20.69148    21.80943    -0.30347     0.01136    -0.36425
  augment   623.36375   625.09930   664.88598     0.52100     0.04300     0.38876
  Kinetic  1843.74263  1866.52697  1950.96281     1.07498     0.09167    -3.87911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.95386   -17.53221    10.40342     0.23669     0.01720    -0.01616
  in kB     -55.58559   -51.41634    30.50990     0.69414     0.05043    -0.04739
  external pressure =      -25.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E-01 -.492E-01 0.188E+04   -.277E-01 0.377E-01 -.188E+04   0.253E-01 0.602E-02 -.114E+01   -.986E-03 0.577E-03 0.782E-02
   -.155E-02 -.152E-01 0.188E+04   0.347E-01 -.410E-01 -.188E+04   -.216E-01 0.408E-01 -.117E+01   0.100E-02 -.742E-04 0.840E-02
   0.699E-02 0.326E-01 0.188E+04   -.645E-01 0.201E-01 -.188E+04   0.426E-01 -.322E-01 -.121E+01   -.555E-03 0.339E-03 0.754E-02
   -.135E+00 0.762E-02 0.188E+04   0.598E-01 -.166E-01 -.188E+04   0.575E-01 0.915E-02 -.233E+01   0.516E-03 -.814E-03 0.788E-02
   0.172E+01 0.369E+00 0.122E+03   -.174E+01 -.753E+00 -.122E+03   0.217E-01 0.394E+00 0.708E+00   -.296E-04 0.777E-03 0.621E-02
   -.116E+01 -.329E+00 0.121E+03   0.119E+01 0.320E+00 -.121E+03   -.108E-01 0.216E-01 0.806E+00   0.168E-04 -.617E-04 0.664E-02
   -.150E+01 -.144E+01 0.120E+03   0.170E+01 0.159E+01 -.119E+03   -.208E+00 -.152E+00 0.686E+00   -.636E-03 -.316E-03 0.589E-02
   -.110E+00 0.147E+01 0.125E+03   -.331E+00 -.121E+01 -.125E+03   0.445E+00 -.272E+00 0.570E+00   0.733E-03 -.401E-03 0.653E-02
   0.303E+01 0.248E+00 -.149E+04   -.283E+01 -.246E+00 0.149E+04   -.975E+00 -.495E-01 -.139E+01   -.173E-02 0.743E-03 0.352E-02
   -.105E+02 -.243E+01 -.161E+04   0.103E+02 0.233E+01 0.161E+04   0.478E+00 0.128E+00 0.882E+00   -.885E-05 -.344E-03 0.532E-02
   -.361E+01 -.410E+01 -.162E+04   0.348E+01 0.405E+01 0.162E+04   0.344E+00 0.991E-01 0.116E+01   -.754E-03 -.353E-03 0.456E-02
   0.725E+00 0.610E+01 -.162E+04   -.717E+00 -.594E+01 0.162E+04   0.165E+00 -.209E+00 0.120E+01   0.116E-02 -.884E-04 0.503E-02
   0.500E+02 0.143E+00 -.139E+04   -.871E+02 -.162E+00 0.139E+04   0.385E+02 0.320E-01 -.780E+01   -.420E-03 -.387E-04 0.108E-01
   -.707E+02 -.189E-01 -.251E+03   0.761E+02 0.192E-01 0.253E+03   -.658E+01 -.153E-02 -.293E+01   -.989E-04 0.579E-05 0.130E-02
 -----------------------------------------------------------------------------------------------
   -.323E+02 -.149E-01 0.119E+02   -.142E-13 -.318E-14 -.909E-12   0.323E+02 0.150E-01 -.120E+02   -.180E-02 -.500E-04 0.874E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.020401     -0.004883     -0.906704
      4.15779      0.80017      8.00000         0.012503     -0.015446     -0.927823
      2.77186      3.20067      8.00000        -0.015539      0.020802     -0.962371
      5.54372      3.20067      8.00000        -0.017094     -0.000661     -1.560138
      5.54372      1.60033     10.26321         0.006651      0.010975      0.926080
      2.77186      1.60033     10.26321         0.013810      0.012468      0.783773
      6.92965      4.00083     10.26321        -0.009348     -0.006900      0.889767
      4.15779      4.00083     10.26321         0.004323     -0.013573      0.945342
      0.07202      0.00203     12.67293        -0.779695     -0.046122      0.814690
      5.55325      4.79671     12.62777         0.256152      0.034684      0.152172
      6.92997      2.40613     12.62880         0.208022      0.045195      0.158742
      4.16201      2.39747     12.63259         0.174778     -0.049239      0.179629
      8.12918      4.80099     14.68453         1.379323      0.013850      0.032377
      0.74754      0.00015     15.07419        -1.213484     -0.001149     -0.525537
 -----------------------------------------------------------------------------------
    total drift:                                0.000406      0.000042     -0.000162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.18639388 eV

  energy  without entropy=      -80.16036224  energy(sigma->0) =      -80.17337806
 d Force = 0.8745386E-01[-0.101E+00, 0.276E+00]  d Energy = 0.9384949E-01-0.640E-02
 d Force = 0.3389154E+03[ 0.339E+03, 0.339E+03]  d Ewald  = 0.3390130E+03-0.976E-01
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0417: real time      3.0421


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2992: real time      0.2993
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3337: real time      0.3337
     LOOP+:  cpu time    112.9796: real time    113.0007


--------------------------------------- Ionic step        7  -------------------------------------------




--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.9041: real time      2.9045
     EDDAV:  cpu time      2.2606: real time      2.2609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3331
    MIXING:  cpu time      0.1016: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time      5.6896: real time      5.6904

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4467348E-02  (-0.6630800E+00)
 number of electron     127.0000014 magnetization       1.2715110
 augmentation part       37.9161507 magnetization       0.6341686

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025270 electrons x Angstroem
 Tr[quadrupol]      -639.081768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.296154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72660E-01    rms(broyden)= 0.72558E-01
  rms(prec ) = 0.75595E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82640641
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38669.19833602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.17140753
  PAW double counting   =     11075.18372593   -10769.22228621
  entropy T*S    EENTRO =        -0.02596653
  eigenvalues    EBANDS =      -444.10127993
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19086115 eV

  energy without entropy =      -80.16489462  energy(sigma->0) =      -80.17787788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9049: real time      2.9053
     EDDAV:  cpu time      2.4401: real time      2.4405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3317
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.8898: real time      5.8907

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.9002856E-02  (-0.1345521E-01)
 number of electron     127.0000014 magnetization       1.2739426
 augmentation part       37.9319618 magnetization       0.6606596

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029287 electrons x Angstroem
 Tr[quadrupol]      -639.059669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000142 eV
 added-field ion interaction         -0.343233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44093E-01    rms(broyden)= 0.44064E-01
  rms(prec ) = 0.46713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.77929153
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38669.38436077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.23084671
  PAW double counting   =     11084.53396369   -10778.63876724
  entropy T*S    EENTRO =        -0.02600716
  eigenvalues    EBANDS =      -443.87029845
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19986401 eV

  energy without entropy =      -80.17385685  energy(sigma->0) =      -80.18686043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1117
    SETDIJ:  cpu time      2.9058: real time      2.9063
     EDDAV:  cpu time      2.4179: real time      2.4189
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3667: real time      0.3667
    MIXING:  cpu time      0.1068: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time      5.9097: real time      5.9112

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.9860804E-03  (-0.7214954E-03)
 number of electron     127.0000014 magnetization       1.2791809
 augmentation part       37.9228188 magnetization       0.6389854

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021873 electrons x Angstroem
 Tr[quadrupol]      -639.082574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000079 eV
 added-field ion interaction         -0.256341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36041E-01    rms(broyden)= 0.36039E-01
  rms(prec ) = 0.39202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.9293  0.4051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.86624658
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38669.84241171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.21727974
  PAW double counting   =     11088.75477706   -10782.86127229
  entropy T*S    EENTRO =        -0.02654978
  eigenvalues    EBANDS =      -443.48241522
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19887793 eV

  energy without entropy =      -80.17232815  energy(sigma->0) =      -80.18560304


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1225: real time      0.1225
    SETDIJ:  cpu time      2.9148: real time      2.9155
     EDDAV:  cpu time      2.4591: real time      2.4597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3558: real time      0.3558
    MIXING:  cpu time      0.1061: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.9591: real time      5.9604

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2099359E-03  (-0.4255291E-03)
 number of electron     127.0000014 magnetization       1.2852025
 augmentation part       37.9197380 magnetization       0.6596914

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030110 electrons x Angstroem
 Tr[quadrupol]      -639.091890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000150 eV
 added-field ion interaction         -0.352882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29886E-01    rms(broyden)= 0.29885E-01
  rms(prec ) = 0.39533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  1.2900  0.5951  0.2879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76963463
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.18448607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.21738918
  PAW double counting   =     11090.97349918   -10785.09015105
  entropy T*S    EENTRO =        -0.02587873
  eigenvalues    EBANDS =      -443.03456268
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19908786 eV

  energy without entropy =      -80.17320913  energy(sigma->0) =      -80.18614850


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1145: real time      0.1146
    SETDIJ:  cpu time      2.9143: real time      2.9149
     EDDAV:  cpu time      2.3378: real time      2.3384
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3313: real time      0.3316
    MIXING:  cpu time      0.1049: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time      5.8036: real time      5.8051

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1616820E-04  (-0.6216318E-03)
 number of electron     127.0000014 magnetization       1.2900089
 augmentation part       37.9230965 magnetization       0.6715721

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017504 electrons x Angstroem
 Tr[quadrupol]      -639.097678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000051 eV
 added-field ion interaction         -0.205144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33382E-01    rms(broyden)= 0.33382E-01
  rms(prec ) = 0.44829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8199
  1.9659  0.7626  0.3579  0.1931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91747209
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.16802528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.21881666
  PAW double counting   =     11093.32829603   -10787.46288764
  entropy T*S    EENTRO =        -0.02614431
  eigenvalues    EBANDS =      -443.18206693
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19907169 eV

  energy without entropy =      -80.17292738  energy(sigma->0) =      -80.18599954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1116
    SETDIJ:  cpu time      2.9072: real time      2.9080
     EDDAV:  cpu time      2.3527: real time      2.3530
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3321: real time      0.3321
    MIXING:  cpu time      0.1067: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time      5.8111: real time      5.8124

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1236022E-02  (-0.3588823E-03)
 number of electron     127.0000014 magnetization       1.2956992
 augmentation part       37.9224318 magnetization       0.6595293

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025104 electrons x Angstroem
 Tr[quadrupol]      -639.097278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.294210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11752E-01    rms(broyden)= 0.11751E-01
  rms(prec ) = 0.14139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8493
  2.2595  0.8361  0.6619  0.3180  0.1713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82835228
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.24517906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22236219
  PAW double counting   =     11095.30951985   -10789.45826324
  entropy T*S    EENTRO =        -0.02622890
  eigenvalues    EBANDS =      -443.00386648
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19783567 eV

  energy without entropy =      -80.17160677  energy(sigma->0) =      -80.18472122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.9283: real time      2.9291
     EDDAV:  cpu time      2.3911: real time      2.3917
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3746: real time      0.3746
    MIXING:  cpu time      0.1145: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time      5.9205: real time      5.9221

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1278468E-03  (-0.4901928E-04)
 number of electron     127.0000014 magnetization       1.2978893
 augmentation part       37.9217784 magnetization       0.6677827

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022582 electrons x Angstroem
 Tr[quadrupol]      -639.108994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000084 eV
 added-field ion interaction         -0.264659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48160E-02    rms(broyden)= 0.48158E-02
  rms(prec ) = 0.50505E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.2714  0.9140  0.6117  0.4701  0.3094  0.1711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.85792288
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.50867974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22178360
  PAW double counting   =     11096.29571151   -10790.44948048
  entropy T*S    EENTRO =        -0.02629307
  eigenvalues    EBANDS =      -442.76414021
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19770782 eV

  energy without entropy =      -80.17141476  energy(sigma->0) =      -80.18456129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1219: real time      0.1220
    SETDIJ:  cpu time      2.9307: real time      2.9315
     EDDAV:  cpu time      2.4459: real time      2.4471
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3490: real time      0.3490
    MIXING:  cpu time      0.1138: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time      5.9621: real time      5.9642

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1346773E-03  (-0.5598876E-05)
 number of electron     127.0000014 magnetization       1.3022413
 augmentation part       37.9220625 magnetization       0.6718003

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022108 electrons x Angstroem
 Tr[quadrupol]      -639.110588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000081 eV
 added-field ion interaction         -0.259096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31160E-02    rms(broyden)= 0.31160E-02
  rms(prec ) = 0.33831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  2.2826  0.9648  0.9648  0.6341  0.1713  0.3119  0.3910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.86348949
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.52820703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22130867
  PAW double counting   =     11096.31479109   -10790.46926765
  entropy T*S    EENTRO =        -0.02619370
  eigenvalues    EBANDS =      -442.74923105
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19784250 eV

  energy without entropy =      -80.17164880  energy(sigma->0) =      -80.18474565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9056: real time      2.9060
     EDDAV:  cpu time      2.4024: real time      2.4028
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1114: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time      5.8647: real time      5.8657

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3005703E-03  (-0.1821928E-05)
 number of electron     127.0000014 magnetization       1.3072997
 augmentation part       37.9220271 magnetization       0.6748858

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021555 electrons x Angstroem
 Tr[quadrupol]      -639.115604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000077 eV
 added-field ion interaction         -0.252616 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24681E-02    rms(broyden)= 0.24681E-02
  rms(prec ) = 0.26980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8987
  2.3407  1.5606  1.1438  0.6363  0.6363  0.1713  0.3158  0.3849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.86997330
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.63090950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22085068
  PAW double counting   =     11096.33766282   -10790.49246277
  entropy T*S    EENTRO =        -0.02622851
  eigenvalues    EBANDS =      -442.65249677
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19814307 eV

  energy without entropy =      -80.17191456  energy(sigma->0) =      -80.18502882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.9110: real time      2.9115
     EDDAV:  cpu time      2.4162: real time      2.4166
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3548: real time      0.3549
    MIXING:  cpu time      0.1040: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      5.8970: real time      5.8980

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.2675749E-03  (-0.9252179E-06)
 number of electron     127.0000014 magnetization       1.3098189
 augmentation part       37.9221145 magnetization       0.6767401

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021013 electrons x Angstroem
 Tr[quadrupol]      -639.120007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000073 eV
 added-field ion interaction         -0.246270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20208E-02    rms(broyden)= 0.20208E-02
  rms(prec ) = 0.21353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8800
  2.4726  1.6395  1.1807  0.6619  0.6619  0.1713  0.4474  0.3130  0.3720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.87632316
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.71750942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22109525
  PAW double counting   =     11096.34860620   -10790.50373307
  entropy T*S    EENTRO =        -0.02623186
  eigenvalues    EBANDS =      -442.57242859
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19841065 eV

  energy without entropy =      -80.17217879  energy(sigma->0) =      -80.18529472


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1208: real time      0.1209
    SETDIJ:  cpu time      2.9079: real time      2.9084
     EDDAV:  cpu time      2.3930: real time      2.3933
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3334
    MIXING:  cpu time      0.1143: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time      5.8701: real time      5.8711

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1054391E-03  (-0.3001681E-06)
 number of electron     127.0000014 magnetization       1.3151973
 augmentation part       37.9221028 magnetization       0.6817230

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.020742 electrons x Angstroem
 Tr[quadrupol]      -639.122104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000071 eV
 added-field ion interaction         -0.243093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15656E-02    rms(broyden)= 0.15656E-02
  rms(prec ) = 0.16313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9396
  2.7157  1.4222  1.4222  1.2956  0.6533  0.6533  0.1713  0.3999  0.3162  0.3460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.87950279
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.75783575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22126007
  PAW double counting   =     11096.37757131   -10790.53286735
  entropy T*S    EENTRO =        -0.02622958
  eigenvalues    EBANDS =      -442.53538526
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19851609 eV

  energy without entropy =      -80.17228651  energy(sigma->0) =      -80.18540130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1108
    SETDIJ:  cpu time      2.9076: real time      2.9082
     EDDAV:  cpu time      2.1219: real time      2.1221
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3343: real time      0.3345
    MIXING:  cpu time      0.1167: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time      5.5920: real time      5.5932

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1924590E-03  (-0.2039287E-06)
 number of electron     127.0000014 magnetization       1.3213599
 augmentation part       37.9220799 magnetization       0.6867912

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.020043 electrons x Angstroem
 Tr[quadrupol]      -639.126369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000067 eV
 added-field ion interaction         -0.234895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12761E-02    rms(broyden)= 0.12761E-02
  rms(prec ) = 0.13482E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9932
  3.2171  1.8355  1.5424  1.2837  0.6529  0.6529  0.1713  0.5126  0.4035  0.3146
  0.3391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.88770551
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.83130624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22139200
  PAW double counting   =     11096.39496993   -10790.55023608
  entropy T*S    EENTRO =        -0.02624136
  eigenvalues    EBANDS =      -442.47046000
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19870855 eV

  energy without entropy =      -80.17246719  energy(sigma->0) =      -80.18558787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9285: real time      2.9290
     EDDAV:  cpu time      2.0974: real time      2.0978
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3427: real time      0.3427
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      5.5999: real time      5.6009

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1796208E-03  (-0.1893828E-06)
 number of electron     127.0000014 magnetization       1.3292905
 augmentation part       37.9220752 magnetization       0.6940299

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019229 electrons x Angstroem
 Tr[quadrupol]      -639.131278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000061 eV
 added-field ion interaction         -0.225355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88204E-03    rms(broyden)= 0.88204E-03
  rms(prec ) = 0.95124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2061
  5.4002  2.3656  1.3936  1.3936  0.9599  0.6535  0.6535  0.1713  0.4433  0.3861
  0.3149  0.3373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89725081
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38670.91346726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22152650
  PAW double counting   =     11096.37807504   -10790.53315936
  entropy T*S    EENTRO =        -0.02624000
  eigenvalues    EBANDS =      -442.39834158
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19888817 eV

  energy without entropy =      -80.17264817  energy(sigma->0) =      -80.18576817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9171: real time      2.9182
     EDDAV:  cpu time      2.1828: real time      2.1834
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3351: real time      0.3351
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      5.6670: real time      5.6687

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1948209E-03  (-0.2441660E-06)
 number of electron     127.0000014 magnetization       1.3329155
 augmentation part       37.9220556 magnetization       0.6960838

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018127 electrons x Angstroem
 Tr[quadrupol]      -639.137930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000054 eV
 added-field ion interaction         -0.212438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57092E-03    rms(broyden)= 0.57091E-03
  rms(prec ) = 0.71035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3944
  7.9837  2.4692  1.4439  1.4439  1.1318  0.7053  0.7053  0.6089  0.1713  0.4371
  0.3763  0.3150  0.3354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91017440
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.02384734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22166538
  PAW double counting   =     11096.33904305   -10790.49390615
  entropy T*S    EENTRO =        -0.02625521
  eigenvalues    EBANDS =      -442.30142479
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19908299 eV

  energy without entropy =      -80.17282778  energy(sigma->0) =      -80.18595538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1138: real time      0.1139
    SETDIJ:  cpu time      2.9067: real time      2.9075
     EDDAV:  cpu time      2.0061: real time      2.0065
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.3395: real time      0.3396
    MIXING:  cpu time      0.1243: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      5.4913: real time      5.4927

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4008305E-04  (-0.1027045E-06)
 number of electron     127.0000014 magnetization       1.3336628
 augmentation part       37.9220491 magnetization       0.6962790

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017690 electrons x Angstroem
 Tr[quadrupol]      -639.140586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000052 eV
 added-field ion interaction         -0.207327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28867E-03    rms(broyden)= 0.28866E-03
  rms(prec ) = 0.33961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4038
  8.7186  2.5319  1.5406  1.3163  1.3163  0.7754  0.6765  0.6765  0.1713  0.4812
  0.4271  0.3151  0.3715  0.3354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91528744
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.06027964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22182442
  PAW double counting   =     11096.33300059   -10790.48786393
  entropy T*S    EENTRO =        -0.02625778
  eigenvalues    EBANDS =      -442.27030186
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19912307 eV

  energy without entropy =      -80.17286529  energy(sigma->0) =      -80.18599418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1136: real time      0.1137
    SETDIJ:  cpu time      2.9042: real time      2.9047
     EDDAV:  cpu time      1.9616: real time      1.9619
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3336
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      5.4378: real time      5.4389

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1444445E-05  (-0.2826693E-07)
 number of electron     127.0000014 magnetization       1.3337478
 augmentation part       37.9220440 magnetization       0.6962414

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017627 electrons x Angstroem
 Tr[quadrupol]      -639.141017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000051 eV
 added-field ion interaction         -0.206587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18490E-03    rms(broyden)= 0.18489E-03
  rms(prec ) = 0.20289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3755
  8.8230  2.5708  1.5467  1.5467  1.2258  0.9164  0.7165  0.7165  0.1713  0.5628
  0.4413  0.3149  0.3714  0.3714  0.3364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91602819
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.06113006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22184811
  PAW double counting   =     11096.33054791   -10790.48544078
  entropy T*S    EENTRO =        -0.02625450
  eigenvalues    EBANDS =      -442.27019106
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19912451 eV

  energy without entropy =      -80.17287001  energy(sigma->0) =      -80.18599726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9003: real time      2.9010
     EDDAV:  cpu time      1.8593: real time      1.8596
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3390: real time      0.3390
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      5.3346: real time      5.3357

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4310932E-05  (-0.7429807E-08)
 number of electron     127.0000014 magnetization       1.3340221
 augmentation part       37.9220407 magnetization       0.6964855

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017629 electrons x Angstroem
 Tr[quadrupol]      -639.140983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000051 eV
 added-field ion interaction         -0.206604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11635E-03    rms(broyden)= 0.11635E-03
  rms(prec ) = 0.13481E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3963
  9.2530  2.5567  1.9881  1.4006  1.4006  1.0407  0.7529  0.7529  0.1713  0.6335
  0.5714  0.4418  0.3150  0.3774  0.3344  0.3501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91601092
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.05441497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22179675
  PAW double counting   =     11096.33461876   -10790.48956024
  entropy T*S    EENTRO =        -0.02625394
  eigenvalues    EBANDS =      -442.27679379
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19912883 eV

  energy without entropy =      -80.17287489  energy(sigma->0) =      -80.18600186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.0999
    SETDIJ:  cpu time      2.9051: real time      2.9055
     EDDAV:  cpu time      1.9166: real time      1.9169
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3344: real time      0.3345
    MIXING:  cpu time      0.1301: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time      5.3868: real time      5.3878

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.4263056E-05  (-0.5193292E-08)
 number of electron     127.0000014 magnetization       1.3341329
 augmentation part       37.9220408 magnetization       0.6966088

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017610 electrons x Angstroem
 Tr[quadrupol]      -639.141062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000051 eV
 added-field ion interaction         -0.206388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64727E-04    rms(broyden)= 0.64726E-04
  rms(prec ) = 0.78793E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3827
  9.3262  2.5867  2.1875  1.4721  1.4721  0.9394  0.9394  0.7953  0.1713  0.6503
  0.6503  0.4990  0.4452  0.3150  0.3782  0.3339  0.3445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91622680
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.04814964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22174720
  PAW double counting   =     11096.34368819   -10790.49869981
  entropy T*S    EENTRO =        -0.02625485
  eigenvalues    EBANDS =      -442.28315867
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19913309 eV

  energy without entropy =      -80.17287824  energy(sigma->0) =      -80.18600566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9250: real time      2.9261
     EDDAV:  cpu time      1.9229: real time      1.9232
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3407: real time      0.3407
    MIXING:  cpu time      0.1345: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time      5.4365: real time      5.4380

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4809452E-05  (-0.4077661E-08)
 number of electron     127.0000014 magnetization       1.3342493
 augmentation part       37.9220436 magnetization       0.6966788

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017632 electrons x Angstroem
 Tr[quadrupol]      -639.140992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000051 eV
 added-field ion interaction         -0.206644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52069E-04    rms(broyden)= 0.52067E-04
  rms(prec ) = 0.63591E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3877
  9.3830  2.6972  2.4433  1.5288  1.5288  1.0854  1.0854  0.7322  0.7322  0.7146
  0.1713  0.5941  0.4836  0.4330  0.3767  0.3150  0.3413  0.3329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91597136
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.03959330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22170130
  PAW double counting   =     11096.34859734   -10790.50364878
  entropy T*S    EENTRO =        -0.02625534
  eigenvalues    EBANDS =      -442.29137816
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19913790 eV

  energy without entropy =      -80.17288255  energy(sigma->0) =      -80.18601023


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1124
    SETDIJ:  cpu time      2.9209: real time      2.9218
     EDDAV:  cpu time      1.8815: real time      1.8819
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3322
    MIXING:  cpu time      0.1337: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time      5.3816: real time      5.3829

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3292262E-05  (-0.2973809E-08)
 number of electron     127.0000014 magnetization       1.3344107
 augmentation part       37.9220436 magnetization       0.6968146

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017660 electrons x Angstroem
 Tr[quadrupol]      -639.140953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000052 eV
 added-field ion interaction         -0.206970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54612E-04    rms(broyden)= 0.54611E-04
  rms(prec ) = 0.71695E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3862
  9.4751  2.9323  2.5427  1.6182  1.6182  1.1442  1.1442  0.8001  0.8001  0.7309
  0.1713  0.6265  0.5005  0.4344  0.4344  0.3770  0.3150  0.3400  0.3328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91564467
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.03354958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22166674
  PAW double counting   =     11096.35166107   -10790.50672434
  entropy T*S    EENTRO =        -0.02625461
  eigenvalues    EBANDS =      -442.29705283
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19914119 eV

  energy without entropy =      -80.17288658  energy(sigma->0) =      -80.18601389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1123
    SETDIJ:  cpu time      2.9091: real time      2.9097
     EDDAV:  cpu time      1.8965: real time      1.8971
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3341: real time      0.3343
    MIXING:  cpu time      0.1352: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time      5.3878: real time      5.3894

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2262590E-05  (-0.2110787E-08)
 number of electron     127.0000014 magnetization       1.3345055
 augmentation part       37.9220421 magnetization       0.6968961

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017690 electrons x Angstroem
 Tr[quadrupol]      -639.140957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000052 eV
 added-field ion interaction         -0.207320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49886E-04    rms(broyden)= 0.49885E-04
  rms(prec ) = 0.74155E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4194
  9.5066  3.6289  2.5334  1.8053  1.4989  1.4989  1.0881  1.0881  0.7848  0.7848
  0.6408  0.6408  0.1713  0.5087  0.4389  0.4054  0.3776  0.3150  0.3394  0.3324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91529483
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.02915518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22163470
  PAW double counting   =     11096.35426123   -10790.50932396
  entropy T*S    EENTRO =        -0.02625472
  eigenvalues    EBANDS =      -442.30106805
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19914345 eV

  energy without entropy =      -80.17288873  energy(sigma->0) =      -80.18601609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.9079: real time      2.9085
     EDDAV:  cpu time      1.9339: real time      1.9342
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3332
    MIXING:  cpu time      0.1380: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      5.4154: real time      5.4164

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2694069E-05  (-0.2437637E-08)
 number of electron     127.0000014 magnetization       1.3344916
 augmentation part       37.9220439 magnetization       0.6968733

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017747 electrons x Angstroem
 Tr[quadrupol]      -639.140868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000052 eV
 added-field ion interaction         -0.207987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34930E-04    rms(broyden)= 0.34930E-04
  rms(prec ) = 0.55563E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4813
  9.4689  4.9479  2.5770  1.9626  1.6267  1.6267  1.1567  1.1567  0.8578  0.8578
  0.1713  0.6797  0.6797  0.6235  0.5045  0.4408  0.4048  0.3773  0.3150  0.3395
  0.3324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91462743
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.02304261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22159096
  PAW double counting   =     11096.35556430   -10790.51061954
  entropy T*S    EENTRO =        -0.02625490
  eigenvalues    EBANDS =      -442.30647947
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19914615 eV

  energy without entropy =      -80.17289124  energy(sigma->0) =      -80.18601870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1016
    SETDIJ:  cpu time      2.9041: real time      2.9046
     EDDAV:  cpu time      1.8883: real time      1.8886
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3311: real time      0.3312
    MIXING:  cpu time      0.1409: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      5.3667: real time      5.3678

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1462657E-05  (-0.9648277E-09)
 number of electron     127.0000014 magnetization       1.3344856
 augmentation part       37.9220454 magnetization       0.6968751

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017792 electrons x Angstroem
 Tr[quadrupol]      -639.140759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000052 eV
 added-field ion interaction         -0.208521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19832E-04    rms(broyden)= 0.19832E-04
  rms(prec ) = 0.32440E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5125
  9.4070  6.0971  2.6160  2.0088  1.6954  1.6954  1.1905  1.1905  0.8929  0.8929
  0.1713  0.7502  0.6751  0.6751  0.6062  0.5003  0.4393  0.4061  0.3772  0.3150
  0.3325  0.3396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91409272
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.01937700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22156814
  PAW double counting   =     11096.35631821   -10790.51137377
  entropy T*S    EENTRO =        -0.02625493
  eigenvalues    EBANDS =      -442.30958867
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19914761 eV

  energy without entropy =      -80.17289268  energy(sigma->0) =      -80.18602015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      2.9039: real time      2.9043
     EDDAV:  cpu time      1.8971: real time      1.8974
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9017: real time      4.9024

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.5389666E-06  (-0.3307476E-09)
 number of electron     127.0000014 magnetization       1.3344856
 augmentation part       37.9220454 magnetization       0.6968751

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017826 electrons x Angstroem
 Tr[quadrupol]      -639.140697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000053 eV
 added-field ion interaction         -0.208918 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91369598
  Ewald energy   TEWEN  =     29194.95749485
  -Hartree energ DENC   =    -38671.01792698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.22155979
  PAW double counting   =     11096.35599903   -10790.51105150
  entropy T*S    EENTRO =        -0.02625484
  eigenvalues    EBANDS =      -442.31063732
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19914815 eV

  energy without entropy =      -80.17289330  energy(sigma->0) =      -80.18602073


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7443       2 -73.7249       3 -73.7371       4 -73.7638       5 -74.1039
       6 -73.9331       7 -74.0916       8 -74.1084       9 -74.6223      10 -73.6598
      11 -73.6508      12 -73.6533      13 -75.0948      14 -38.7645
 
 
 
 E-fermi :   0.0913     XC(G=0):  -5.6213     alpha+bet : -5.6928

 val. band max:        0.0792902027   @ k =   0.5000   0.5000   0.0000
 cond. band min:       0.1490112975   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0697210949
 Fermi energy:         0.0913088628

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6220      1.00000
      2      -9.2246      1.00000
      3      -7.6142      1.00000
      4      -7.0892      1.00000
      5      -6.7797      1.00000
      6      -6.6192      1.00000
      7      -6.6063      1.00000
      8      -6.4887      1.00000
      9      -6.4007      1.00000
     10      -6.3955      1.00000
     11      -6.2749      1.00000
     12      -5.9405      1.00000
     13      -5.9333      1.00000
     14      -5.8749      1.00000
     15      -5.8290      1.00000
     16      -5.8165      1.00000
     17      -5.6957      1.00000
     18      -4.5438      1.00000
     19      -4.5216      1.00000
     20      -4.1726      1.00000
     21      -4.0176      1.00000
     22      -3.9564      1.00000
     23      -3.8920      1.00000
     24      -3.7632      1.00000
     25      -3.6478      1.00000
     26      -3.6456      1.00000
     27      -3.5101      1.00000
     28      -3.3546      1.00000
     29      -3.3411      1.00000
     30      -3.2167      1.00000
     31      -3.2064      1.00000
     32      -2.9856      1.00000
     33      -2.9745      1.00000
     34      -2.9265      1.00000
     35      -2.9015      1.00000
     36      -2.3955      1.00000
     37      -2.3002      1.00000
     38      -2.2170      1.00000
     39      -1.9105      1.00000
     40      -1.5801      1.00000
     41      -1.4703      1.00000
     42      -1.4242      1.00000
     43      -1.4176      1.00000
     44      -1.3798      1.00000
     45      -1.3434      1.00000
     46      -1.2975      1.00000
     47      -0.9199      1.00000
     48      -0.7936      1.00000
     49      -0.7106      1.00000
     50      -0.5885      1.00000
     51      -0.3425      1.00000
     52      -0.3060      1.00000
     53      -0.2350      1.00000
     54      -0.1773      1.00000
     55      -0.1613      1.00000
     56      -0.0983      1.00000
     57      -0.0935      1.00000
     58       0.0527      0.86264
     59       0.0696      0.73033
     60       0.0730      0.69754
     61       0.2282      0.00005
     62       0.2457      0.00001
     63       0.2522      0.00000
     64       0.3864      0.00000
     65       0.3926      0.00000
     66       0.3942      0.00000
     67       0.4492      0.00000
     68       0.9816      0.00000
     69       1.1289      0.00000
     70       1.2617      0.00000
     71       1.5829      0.00000
     72       2.7479      0.00000
     73       2.7792      0.00000
     74       2.8014      0.00000
     75       2.8093      0.00000
     76       2.8347      0.00000
     77       2.8483      0.00000
     78       5.2236      0.00000
     79       5.6458      0.00000
     80       5.8598      0.00000
     81       5.9044      0.00000
     82       5.9647      0.00000
     83       6.0788      0.00000
     84       6.1093      0.00000
     85       6.4581      0.00000
     86       6.5293      0.00000
     87       6.8943      0.00000
     88       6.9290      0.00000
     89       7.7878      0.00000
     90       7.9603      0.00000
     91       8.6203      0.00000
     92       9.2274      0.00000
     93       9.5356      0.00000
     94       9.8380      0.00000
     95      10.2281      0.00000
     96      10.7017      0.00000
     97      10.8662      0.00000
     98      10.9711      0.00000
     99      11.0541      0.00000
    100      11.0660      0.00000
    101      11.1195      0.00000
    102      11.1594      0.00000
    103      11.2523      0.00000
    104      11.4666      0.00000
    105      12.0036      0.00000
    106      12.0555      0.00000
    107      12.1048      0.00000
    108      12.2187      0.00000
    109      12.4868      0.00000
    110      12.4982      0.00000
    111      12.5716      0.00000
    112      12.7650      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6205      1.00000
      2      -7.4589      1.00000
      3      -7.3779      1.00000
      4      -6.5873      1.00000
      5      -6.1226      1.00000
      6      -6.0328      1.00000
      7      -5.7258      1.00000
      8      -5.6670      1.00000
      9      -5.5652      1.00000
     10      -5.5530      1.00000
     11      -5.4435      1.00000
     12      -5.4066      1.00000
     13      -5.0755      1.00000
     14      -5.0370      1.00000
     15      -4.8452      1.00000
     16      -4.7484      1.00000
     17      -4.6978      1.00000
     18      -4.6779      1.00000
     19      -4.3930      1.00000
     20      -4.3259      1.00000
     21      -4.2553      1.00000
     22      -4.2108      1.00000
     23      -4.1878      1.00000
     24      -4.1572      1.00000
     25      -3.9370      1.00000
     26      -3.7171      1.00000
     27      -3.6119      1.00000
     28      -3.5481      1.00000
     29      -3.4778      1.00000
     30      -3.3956      1.00000
     31      -3.3478      1.00000
     32      -3.3018      1.00000
     33      -3.2018      1.00000
     34      -3.0675      1.00000
     35      -3.0190      1.00000
     36      -2.9791      1.00000
     37      -2.9433      1.00000
     38      -2.9232      1.00000
     39      -2.8441      1.00000
     40      -2.6699      1.00000
     41      -2.6615      1.00000
     42      -2.5840      1.00000
     43      -2.4429      1.00000
     44      -2.2133      1.00000
     45      -2.1727      1.00000
     46      -2.0355      1.00000
     47      -1.8612      1.00000
     48      -1.8294      1.00000
     49      -1.7943      1.00000
     50      -1.7217      1.00000
     51      -1.6385      1.00000
     52      -1.5959      1.00000
     53      -1.5349      1.00000
     54      -1.4768      1.00000
     55      -1.4664      1.00000
     56      -1.2870      1.00000
     57      -0.9068      1.00000
     58      -0.8549      1.00000
     59      -0.8381      1.00000
     60      -0.7310      1.00000
     61      -0.4968      1.00000
     62      -0.4306      1.00000
     63      -0.1890      1.00000
     64      -0.1065      1.00000
     65      -0.0300      0.99970
     66       0.0409      0.92288
     67       0.1575      0.03060
     68       0.5127      0.00000
     69       1.5972      0.00000
     70       2.0377      0.00000
     71       2.1253      0.00000
     72       2.2292      0.00000
     73       3.0204      0.00000
     74       3.0288      0.00000
     75       4.6232      0.00000
     76       4.7436      0.00000
     77       4.9036      0.00000
     78       5.4623      0.00000
     79       6.3445      0.00000
     80       6.8564      0.00000
     81       7.2915      0.00000
     82       7.4208      0.00000
     83       7.5286      0.00000
     84       7.5554      0.00000
     85       7.8109      0.00000
     86       7.9363      0.00000
     87       7.9950      0.00000
     88       8.0227      0.00000
     89       8.3161      0.00000
     90       8.6008      0.00000
     91       9.1761      0.00000
     92       9.4398      0.00000
     93       9.4668      0.00000
     94       9.6529      0.00000
     95       9.7334      0.00000
     96       9.8541      0.00000
     97       9.9886      0.00000
     98      10.1063      0.00000
     99      10.4967      0.00000
    100      10.6871      0.00000
    101      10.9604      0.00000
    102      11.0944      0.00000
    103      11.4832      0.00000
    104      11.5802      0.00000
    105      11.8534      0.00000
    106      12.1220      0.00000
    107      12.2980      0.00000
    108      12.5511      0.00000
    109      12.5732      0.00000
    110      12.7167      0.00000
    111      12.8138      0.00000
    112      12.9236      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6205      1.00000
      2      -7.4849      1.00000
      3      -7.3684      1.00000
      4      -6.5581      1.00000
      5      -6.1157      1.00000
      6      -6.0883      1.00000
      7      -5.7258      1.00000
      8      -5.6413      1.00000
      9      -5.5928      1.00000
     10      -5.5360      1.00000
     11      -5.4300      1.00000
     12      -5.3942      1.00000
     13      -5.0947      1.00000
     14      -5.0304      1.00000
     15      -4.9055      1.00000
     16      -4.7657      1.00000
     17      -4.6849      1.00000
     18      -4.6613      1.00000
     19      -4.4380      1.00000
     20      -4.3349      1.00000
     21      -4.2547      1.00000
     22      -4.2217      1.00000
     23      -4.1478      1.00000
     24      -4.1401      1.00000
     25      -3.8660      1.00000
     26      -3.7154      1.00000
     27      -3.6576      1.00000
     28      -3.5602      1.00000
     29      -3.4474      1.00000
     30      -3.3556      1.00000
     31      -3.3423      1.00000
     32      -3.2890      1.00000
     33      -3.1781      1.00000
     34      -3.0507      1.00000
     35      -3.0094      1.00000
     36      -2.9770      1.00000
     37      -2.9529      1.00000
     38      -2.9077      1.00000
     39      -2.8010      1.00000
     40      -2.6938      1.00000
     41      -2.6629      1.00000
     42      -2.5816      1.00000
     43      -2.5484      1.00000
     44      -2.2024      1.00000
     45      -2.1720      1.00000
     46      -2.0564      1.00000
     47      -1.8521      1.00000
     48      -1.8230      1.00000
     49      -1.7636      1.00000
     50      -1.7413      1.00000
     51      -1.6285      1.00000
     52      -1.5955      1.00000
     53      -1.5443      1.00000
     54      -1.4701      1.00000
     55      -1.4546      1.00000
     56      -1.2768      1.00000
     57      -0.9325      1.00000
     58      -0.8542      1.00000
     59      -0.8403      1.00000
     60      -0.7038      1.00000
     61      -0.5154      1.00000
     62      -0.4330      1.00000
     63      -0.1847      1.00000
     64      -0.1164      1.00000
     65      -0.0258      0.99954
     66       0.0793      0.63305
     67       0.1490      0.05133
     68       0.4574      0.00000
     69       1.5929      0.00000
     70       2.0333      0.00000
     71       2.1206      0.00000
     72       2.2047      0.00000
     73       3.0152      0.00000
     74       3.0469      0.00000
     75       4.5718      0.00000
     76       4.7594      0.00000
     77       4.8999      0.00000
     78       5.5030      0.00000
     79       6.3610      0.00000
     80       6.8574      0.00000
     81       7.2915      0.00000
     82       7.4416      0.00000
     83       7.4685      0.00000
     84       7.5557      0.00000
     85       7.8045      0.00000
     86       7.9617      0.00000
     87       7.9941      0.00000
     88       8.0101      0.00000
     89       8.3673      0.00000
     90       8.5257      0.00000
     91       9.1486      0.00000
     92       9.4167      0.00000
     93       9.5659      0.00000
     94       9.6725      0.00000
     95       9.7505      0.00000
     96       9.8986      0.00000
     97      10.0148      0.00000
     98      10.0672      0.00000
     99      10.4436      0.00000
    100      10.6403      0.00000
    101      10.9567      0.00000
    102      11.0795      0.00000
    103      11.4115      0.00000
    104      11.6343      0.00000
    105      11.9237      0.00000
    106      12.1484      0.00000
    107      12.3387      0.00000
    108      12.5165      0.00000
    109      12.7084      0.00000
    110      12.7309      0.00000
    111      12.7771      0.00000
    112      12.8390      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6207      1.00000
      2      -7.4772      1.00000
      3      -7.3706      1.00000
      4      -6.5750      1.00000
      5      -6.1039      1.00000
      6      -6.0750      1.00000
      7      -5.7334      1.00000
      8      -5.6583      1.00000
      9      -5.5616      1.00000
     10      -5.5447      1.00000
     11      -5.4520      1.00000
     12      -5.3765      1.00000
     13      -5.0776      1.00000
     14      -5.0228      1.00000
     15      -4.8931      1.00000
     16      -4.7801      1.00000
     17      -4.6896      1.00000
     18      -4.6657      1.00000
     19      -4.4136      1.00000
     20      -4.2847      1.00000
     21      -4.2719      1.00000
     22      -4.2045      1.00000
     23      -4.1475      1.00000
     24      -4.0912      1.00000
     25      -3.9452      1.00000
     26      -3.7787      1.00000
     27      -3.5903      1.00000
     28      -3.5564      1.00000
     29      -3.4902      1.00000
     30      -3.3800      1.00000
     31      -3.3276      1.00000
     32      -3.3097      1.00000
     33      -3.1838      1.00000
     34      -3.0582      1.00000
     35      -3.0111      1.00000
     36      -2.9982      1.00000
     37      -2.9497      1.00000
     38      -2.9208      1.00000
     39      -2.7984      1.00000
     40      -2.6823      1.00000
     41      -2.6604      1.00000
     42      -2.5970      1.00000
     43      -2.5765      1.00000
     44      -2.2003      1.00000
     45      -2.1757      1.00000
     46      -2.1642      1.00000
     47      -1.8541      1.00000
     48      -1.8022      1.00000
     49      -1.7565      1.00000
     50      -1.7439      1.00000
     51      -1.6419      1.00000
     52      -1.5943      1.00000
     53      -1.4719      1.00000
     54      -1.4645      1.00000
     55      -1.4434      1.00000
     56      -1.0641      1.00000
     57      -1.0256      1.00000
     58      -0.8765      1.00000
     59      -0.8387      1.00000
     60      -0.8264      1.00000
     61      -0.4705      1.00000
     62      -0.3390      1.00000
     63      -0.1875      1.00000
     64      -0.1505      1.00000
     65      -0.0282      0.99964
     66       0.0724      0.70373
     67       0.1540      0.03801
     68       0.4883      0.00000
     69       1.6237      0.00000
     70       2.0193      0.00000
     71       2.1081      0.00000
     72       2.1865      0.00000
     73       2.9891      0.00000
     74       3.0513      0.00000
     75       4.5780      0.00000
     76       4.6960      0.00000
     77       4.9036      0.00000
     78       5.4708      0.00000
     79       6.4472      0.00000
     80       6.7608      0.00000
     81       7.3838      0.00000
     82       7.4304      0.00000
     83       7.4605      0.00000
     84       7.5101      0.00000
     85       7.7368      0.00000
     86       7.9429      0.00000
     87       7.9922      0.00000
     88       8.0270      0.00000
     89       8.3606      0.00000
     90       8.6889      0.00000
     91       9.1520      0.00000
     92       9.4011      0.00000
     93       9.5912      0.00000
     94       9.7298      0.00000
     95       9.7726      0.00000
     96       9.8095      0.00000
     97       9.9987      0.00000
     98      10.2200      0.00000
     99      10.4871      0.00000
    100      10.6875      0.00000
    101      11.0363      0.00000
    102      11.1767      0.00000
    103      11.4757      0.00000
    104      11.6867      0.00000
    105      11.8752      0.00000
    106      12.0911      0.00000
    107      12.3947      0.00000
    108      12.4493      0.00000
    109      12.6147      0.00000
    110      12.7170      0.00000
    111      12.8390      0.00000
    112      12.9060      0.00000
 Fermi energy:         0.0913088628

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6085      1.00000
      2      -9.2054      1.00000
      3      -7.6058      1.00000
      4      -7.0379      1.00000
      5      -6.7281      1.00000
      6      -6.5256      1.00000
      7      -6.5059      1.00000
      8      -6.4226      1.00000
      9      -6.3637      1.00000
     10      -6.3585      1.00000
     11      -6.2316      1.00000
     12      -5.9167      1.00000
     13      -5.9102      1.00000
     14      -5.8495      1.00000
     15      -5.7626      1.00000
     16      -5.7483      1.00000
     17      -5.6332      1.00000
     18      -4.5139      1.00000
     19      -4.4968      1.00000
     20      -4.1393      1.00000
     21      -3.9667      1.00000
     22      -3.8849      1.00000
     23      -3.8160      1.00000
     24      -3.6773      1.00000
     25      -3.5085      1.00000
     26      -3.5039      1.00000
     27      -3.4457      1.00000
     28      -3.2951      1.00000
     29      -3.2787      1.00000
     30      -3.1772      1.00000
     31      -3.1689      1.00000
     32      -2.9445      1.00000
     33      -2.9015      1.00000
     34      -2.8462      1.00000
     35      -2.8364      1.00000
     36      -2.3617      1.00000
     37      -2.2742      1.00000
     38      -2.1841      1.00000
     39      -1.8451      1.00000
     40      -1.5376      1.00000
     41      -1.4181      1.00000
     42      -1.3504      1.00000
     43      -1.3412      1.00000
     44      -1.3318      1.00000
     45      -1.2593      1.00000
     46      -1.2181      1.00000
     47      -0.8686      1.00000
     48      -0.7509      1.00000
     49      -0.6733      1.00000
     50      -0.5397      1.00000
     51      -0.2658      1.00000
     52      -0.2323      1.00000
     53      -0.1684      1.00000
     54      -0.1216      1.00000
     55      -0.1023      1.00000
     56      -0.0148      0.99865
     57      -0.0085      0.99762
     58       0.2118      0.00033
     59       0.2182      0.00017
     60       0.2232      0.00010
     61       0.2916      0.00000
     62       0.3118      0.00000
     63       0.3140      0.00000
     64       0.4284      0.00000
     65       0.4832      0.00000
     66       0.4897      0.00000
     67       0.4939      0.00000
     68       0.9982      0.00000
     69       1.1370      0.00000
     70       1.2722      0.00000
     71       1.6008      0.00000
     72       2.7876      0.00000
     73       2.8229      0.00000
     74       2.8501      0.00000
     75       2.8545      0.00000
     76       2.8973      0.00000
     77       2.9005      0.00000
     78       5.2269      0.00000
     79       5.6364      0.00000
     80       5.8888      0.00000
     81       5.9372      0.00000
     82       6.0253      0.00000
     83       6.1087      0.00000
     84       6.1375      0.00000
     85       6.4454      0.00000
     86       6.5886      0.00000
     87       6.9520      0.00000
     88       6.9880      0.00000
     89       7.8233      0.00000
     90       7.9516      0.00000
     91       8.6327      0.00000
     92       9.2393      0.00000
     93       9.5490      0.00000
     94       9.8507      0.00000
     95      10.2548      0.00000
     96      10.7226      0.00000
     97      10.8846      0.00000
     98      10.9786      0.00000
     99      11.0568      0.00000
    100      11.0690      0.00000
    101      11.1211      0.00000
    102      11.1636      0.00000
    103      11.2535      0.00000
    104      11.4748      0.00000
    105      12.0028      0.00000
    106      12.0475      0.00000
    107      12.0984      0.00000
    108      12.2117      0.00000
    109      12.4710      0.00000
    110      12.4826      0.00000
    111      12.5594      0.00000
    112      12.7515      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6070      1.00000
      2      -7.4376      1.00000
      3      -7.3511      1.00000
      4      -6.5729      1.00000
      5      -6.0994      1.00000
      6      -6.0023      1.00000
      7      -5.6723      1.00000
      8      -5.5887      1.00000
      9      -5.5275      1.00000
     10      -5.5000      1.00000
     11      -5.3888      1.00000
     12      -5.3535      1.00000
     13      -4.9777      1.00000
     14      -4.9155      1.00000
     15      -4.7795      1.00000
     16      -4.7004      1.00000
     17      -4.6545      1.00000
     18      -4.6296      1.00000
     19      -4.3397      1.00000
     20      -4.2858      1.00000
     21      -4.1886      1.00000
     22      -4.1431      1.00000
     23      -4.1151      1.00000
     24      -4.0799      1.00000
     25      -3.8669      1.00000
     26      -3.6637      1.00000
     27      -3.5587      1.00000
     28      -3.5121      1.00000
     29      -3.4301      1.00000
     30      -3.3513      1.00000
     31      -3.3005      1.00000
     32      -3.2541      1.00000
     33      -3.1638      1.00000
     34      -3.0187      1.00000
     35      -2.9757      1.00000
     36      -2.9331      1.00000
     37      -2.8975      1.00000
     38      -2.8802      1.00000
     39      -2.7908      1.00000
     40      -2.6191      1.00000
     41      -2.5870      1.00000
     42      -2.4896      1.00000
     43      -2.4069      1.00000
     44      -2.1044      1.00000
     45      -2.0345      1.00000
     46      -1.9660      1.00000
     47      -1.8091      1.00000
     48      -1.7673      1.00000
     49      -1.7620      1.00000
     50      -1.6402      1.00000
     51      -1.5931      1.00000
     52      -1.5354      1.00000
     53      -1.4867      1.00000
     54      -1.4125      1.00000
     55      -1.4021      1.00000
     56      -1.2204      1.00000
     57      -0.8386      1.00000
     58      -0.7745      1.00000
     59      -0.7594      1.00000
     60      -0.6599      1.00000
     61      -0.4413      1.00000
     62      -0.3609      1.00000
     63      -0.1279      1.00000
     64      -0.0435      0.99993
     65       0.0616      0.80002
     66       0.1750      0.00893
     67       0.2542      0.00000
     68       0.5843      0.00000
     69       1.6507      0.00000
     70       2.1247      0.00000
     71       2.1971      0.00000
     72       2.2879      0.00000
     73       3.0482      0.00000
     74       3.0714      0.00000
     75       4.6474      0.00000
     76       4.7804      0.00000
     77       4.9444      0.00000
     78       5.5000      0.00000
     79       6.3552      0.00000
     80       6.8565      0.00000
     81       7.2799      0.00000
     82       7.4617      0.00000
     83       7.5543      0.00000
     84       7.5822      0.00000
     85       7.8050      0.00000
     86       7.9145      0.00000
     87       8.0138      0.00000
     88       8.0470      0.00000
     89       8.3413      0.00000
     90       8.6206      0.00000
     91       9.1811      0.00000
     92       9.4500      0.00000
     93       9.4794      0.00000
     94       9.6544      0.00000
     95       9.7446      0.00000
     96       9.8597      0.00000
     97       9.9925      0.00000
     98      10.1085      0.00000
     99      10.5031      0.00000
    100      10.6820      0.00000
    101      10.9480      0.00000
    102      11.0755      0.00000
    103      11.4863      0.00000
    104      11.5929      0.00000
    105      11.8569      0.00000
    106      12.1381      0.00000
    107      12.3079      0.00000
    108      12.5547      0.00000
    109      12.5801      0.00000
    110      12.7202      0.00000
    111      12.8170      0.00000
    112      12.9403      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6070      1.00000
      2      -7.4620      1.00000
      3      -7.3426      1.00000
      4      -6.5442      1.00000
      5      -6.0917      1.00000
      6      -6.0587      1.00000
      7      -5.6660      1.00000
      8      -5.5774      1.00000
      9      -5.5465      1.00000
     10      -5.4841      1.00000
     11      -5.3755      1.00000
     12      -5.3394      1.00000
     13      -5.0044      1.00000
     14      -4.9088      1.00000
     15      -4.8407      1.00000
     16      -4.7157      1.00000
     17      -4.6441      1.00000
     18      -4.6140      1.00000
     19      -4.3758      1.00000
     20      -4.3011      1.00000
     21      -4.1712      1.00000
     22      -4.1439      1.00000
     23      -4.1074      1.00000
     24      -4.0444      1.00000
     25      -3.8095      1.00000
     26      -3.6601      1.00000
     27      -3.6236      1.00000
     28      -3.5009      1.00000
     29      -3.4093      1.00000
     30      -3.3024      1.00000
     31      -3.2977      1.00000
     32      -3.2357      1.00000
     33      -3.1456      1.00000
     34      -3.0037      1.00000
     35      -2.9676      1.00000
     36      -2.9283      1.00000
     37      -2.9050      1.00000
     38      -2.8649      1.00000
     39      -2.7472      1.00000
     40      -2.6237      1.00000
     41      -2.6045      1.00000
     42      -2.5165      1.00000
     43      -2.4825      1.00000
     44      -2.0877      1.00000
     45      -2.0435      1.00000
     46      -1.9873      1.00000
     47      -1.7941      1.00000
     48      -1.7779      1.00000
     49      -1.7139      1.00000
     50      -1.6613      1.00000
     51      -1.5859      1.00000
     52      -1.5259      1.00000
     53      -1.4995      1.00000
     54      -1.4129      1.00000
     55      -1.3830      1.00000
     56      -1.2106      1.00000
     57      -0.8619      1.00000
     58      -0.7794      1.00000
     59      -0.7535      1.00000
     60      -0.6350      1.00000
     61      -0.4599      1.00000
     62      -0.3665      1.00000
     63      -0.1250      1.00000
     64      -0.0491      0.99996
     65       0.0673      0.75131
     66       0.2088      0.00044
     67       0.2530      0.00000
     68       0.5193      0.00000
     69       1.6464      0.00000
     70       2.1158      0.00000
     71       2.1957      0.00000
     72       2.2621      0.00000
     73       3.0435      0.00000
     74       3.0877      0.00000
     75       4.5980      0.00000
     76       4.7952      0.00000
     77       4.9425      0.00000
     78       5.5370      0.00000
     79       6.3740      0.00000
     80       6.8566      0.00000
     81       7.2822      0.00000
     82       7.4843      0.00000
     83       7.5085      0.00000
     84       7.5625      0.00000
     85       7.7970      0.00000
     86       7.9419      0.00000
     87       8.0111      0.00000
     88       8.0346      0.00000
     89       8.3949      0.00000
     90       8.5458      0.00000
     91       9.1594      0.00000
     92       9.4219      0.00000
     93       9.5764      0.00000
     94       9.6813      0.00000
     95       9.7529      0.00000
     96       9.9009      0.00000
     97      10.0208      0.00000
     98      10.0733      0.00000
     99      10.4492      0.00000
    100      10.6413      0.00000
    101      10.9485      0.00000
    102      11.0537      0.00000
    103      11.4111      0.00000
    104      11.6404      0.00000
    105      11.9383      0.00000
    106      12.1631      0.00000
    107      12.3456      0.00000
    108      12.5220      0.00000
    109      12.7116      0.00000
    110      12.7372      0.00000
    111      12.7780      0.00000
    112      12.8558      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6072      1.00000
      2      -7.4555      1.00000
      3      -7.3444      1.00000
      4      -6.5601      1.00000
      5      -6.0783      1.00000
      6      -6.0485      1.00000
      7      -5.6787      1.00000
      8      -5.5859      1.00000
      9      -5.5184      1.00000
     10      -5.4937      1.00000
     11      -5.3988      1.00000
     12      -5.3225      1.00000
     13      -4.9803      1.00000
     14      -4.9021      1.00000
     15      -4.8263      1.00000
     16      -4.7332      1.00000
     17      -4.6479      1.00000
     18      -4.6176      1.00000
     19      -4.3547      1.00000
     20      -4.2291      1.00000
     21      -4.2030      1.00000
     22      -4.1285      1.00000
     23      -4.0902      1.00000
     24      -4.0172      1.00000
     25      -3.8910      1.00000
     26      -3.7197      1.00000
     27      -3.5623      1.00000
     28      -3.4996      1.00000
     29      -3.4451      1.00000
     30      -3.3345      1.00000
     31      -3.2829      1.00000
     32      -3.2537      1.00000
     33      -3.1497      1.00000
     34      -3.0081      1.00000
     35      -2.9633      1.00000
     36      -2.9527      1.00000
     37      -2.9034      1.00000
     38      -2.8783      1.00000
     39      -2.7421      1.00000
     40      -2.6195      1.00000
     41      -2.6114      1.00000
     42      -2.5558      1.00000
     43      -2.4820      1.00000
     44      -2.1159      1.00000
     45      -2.0713      1.00000
     46      -2.0233      1.00000
     47      -1.7920      1.00000
     48      -1.7557      1.00000
     49      -1.7190      1.00000
     50      -1.6623      1.00000
     51      -1.5981      1.00000
     52      -1.5257      1.00000
     53      -1.4123      1.00000
     54      -1.4028      1.00000
     55      -1.3926      1.00000
     56      -1.0027      1.00000
     57      -0.9489      1.00000
     58      -0.8050      1.00000
     59      -0.7691      1.00000
     60      -0.7337      1.00000
     61      -0.4126      1.00000
     62      -0.2814      1.00000
     63      -0.1251      1.00000
     64      -0.0826      1.00000
     65       0.0649      0.77231
     66       0.1989      0.00117
     67       0.2550      0.00000
     68       0.5541      0.00000
     69       1.6766      0.00000
     70       2.0906      0.00000
     71       2.1874      0.00000
     72       2.2495      0.00000
     73       3.0178      0.00000
     74       3.0918      0.00000
     75       4.6102      0.00000
     76       4.7216      0.00000
     77       4.9459      0.00000
     78       5.5103      0.00000
     79       6.4583      0.00000
     80       6.7639      0.00000
     81       7.3820      0.00000
     82       7.4300      0.00000
     83       7.5023      0.00000
     84       7.5454      0.00000
     85       7.7302      0.00000
     86       7.9220      0.00000
     87       8.0129      0.00000
     88       8.0544      0.00000
     89       8.3873      0.00000
     90       8.7124      0.00000
     91       9.1494      0.00000
     92       9.4109      0.00000
     93       9.6088      0.00000
     94       9.7352      0.00000
     95       9.7733      0.00000
     96       9.8158      0.00000
     97      10.0039      0.00000
     98      10.2221      0.00000
     99      10.4918      0.00000
    100      10.6916      0.00000
    101      11.0118      0.00000
    102      11.1536      0.00000
    103      11.4893      0.00000
    104      11.6986      0.00000
    105      11.8820      0.00000
    106      12.1045      0.00000
    107      12.4072      0.00000
    108      12.4522      0.00000
    109      12.6272      0.00000
    110      12.7187      0.00000
    111      12.8388      0.00000
    112      12.9256      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.005  -0.008  -0.001  -6.792   0.005  -0.005
  0.005  -6.520   0.003  -0.002  -0.012   0.005  -6.622   0.003
 -0.005   0.003  -6.503   0.006  -0.003  -0.005   0.003  -6.606
 -0.008  -0.002   0.006  -6.522   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.693  -0.001  -0.012  -0.003
 -6.792   0.005  -0.005  -0.007  -0.001  -6.873   0.005  -0.005
  0.005  -6.622   0.003  -0.002  -0.012   0.005  -6.708   0.003
 -0.005   0.003  -6.606   0.006  -0.003  -0.005   0.003  -6.692
 -0.007  -0.002   0.006  -6.623   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.011  -0.003
 -0.001  -0.001  -0.059  -0.003  -0.001  -0.001  -0.001  -0.058
 -0.002  -0.002  -0.087  -0.004  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.006  -0.001  -0.006   0.000  -6.773   0.006  -0.001
  0.006  -6.503   0.003   0.001  -0.012   0.006  -6.606   0.003
 -0.001   0.003  -6.482   0.005  -0.001  -0.001   0.003  -6.585
 -0.006   0.001   0.005  -6.502   0.006  -0.006   0.001   0.005
  0.000  -0.012  -0.001   0.006  -6.676   0.000  -0.012  -0.001
 -6.773   0.006  -0.001  -0.006   0.000  -6.855   0.005  -0.001
  0.006  -6.606   0.003   0.001  -0.012   0.005  -6.692   0.002
 -0.001   0.003  -6.585   0.005  -0.001  -0.001   0.002  -6.672
 -0.006   0.001   0.005  -6.604   0.005  -0.006   0.001   0.005
  0.000  -0.012  -0.001   0.005  -6.774   0.000  -0.011  -0.001
 -0.000  -0.002  -0.059  -0.004  -0.000  -0.000  -0.002  -0.058
 -0.000  -0.003  -0.087  -0.006  -0.000  -0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.529   0.027  -0.108  -0.204  -0.019  -1.697  -0.020   0.072   0.022   0.013  -0.009   0.000   0.003   0.001  -0.055  -0.000
  0.027   4.606   0.066  -0.060  -0.228  -0.017  -2.673  -0.041   0.039   0.051   0.026  -0.011  -0.275  -0.001  -0.001   0.019
 -0.108   0.066   4.503   0.127  -0.064   0.076  -0.042  -2.947  -0.083   0.045   1.045  -0.174   0.008  -0.384   0.004   0.000
 -0.204  -0.060   0.127   4.534   0.017   0.037   0.039  -0.081  -2.626  -0.010   0.052  -0.020  -0.001  -0.010  -0.277   0.000
 -0.019  -0.228  -0.064   0.017   2.562   0.013   0.039   0.042  -0.013  -1.719  -0.003  -0.001  -0.057   0.001   0.001   0.003
 -1.697  -0.017   0.076   0.037   0.013   2.456   0.013  -0.052   0.097  -0.009   0.008  -0.002  -0.002  -0.001   0.054   0.000
 -0.020  -2.673  -0.042   0.039   0.039   0.013   2.626   0.027  -0.025   0.085  -0.013   0.004   0.264   0.001   0.001  -0.019
  0.072  -0.041  -2.947  -0.081   0.042  -0.052   0.027   3.171   0.053  -0.030  -0.835   0.082  -0.005   0.422  -0.003   0.000
  0.022   0.039  -0.083  -2.626  -0.013   0.097  -0.025   0.053   2.594   0.008  -0.027   0.007   0.001   0.006   0.266   0.000
  0.013   0.051   0.045  -0.010  -1.719  -0.009   0.085  -0.030   0.008   2.470   0.003  -0.000   0.055  -0.001  -0.001  -0.003
 -0.009   0.026   1.045   0.052  -0.003   0.008  -0.013  -0.835  -0.027   0.003   2.412  -0.500   0.001   0.191  -0.000  -0.000
  0.000  -0.011  -0.174  -0.020  -0.001  -0.002   0.004   0.082   0.007  -0.000  -0.500   0.126   0.000  -0.074   0.000  -0.000
  0.003  -0.275   0.008  -0.001  -0.057  -0.002   0.264  -0.005   0.001   0.055   0.001   0.000   0.256  -0.000  -0.002  -0.014
  0.001  -0.001  -0.384  -0.010   0.001  -0.001   0.001   0.422   0.006  -0.001   0.191  -0.074  -0.000   0.159   0.001   0.000
 -0.055  -0.001   0.004  -0.277   0.001   0.054   0.001  -0.003   0.266  -0.001  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003  -0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.169   0.028   0.090   0.043   0.051  -0.106  -0.017  -0.056  -0.026  -0.035   0.010  -0.003  -0.001  -0.003  -0.002   0.000
  0.028   0.090  -0.012   0.058   0.001  -0.019  -0.052   0.007  -0.037  -0.001  -0.005  -0.001   0.001   0.003  -0.001   0.000
  0.090  -0.012   0.155  -0.004   0.044  -0.061   0.007  -0.089   0.003  -0.030   0.019   0.002  -0.002  -0.009  -0.003   0.000
  0.043   0.058  -0.004   0.155   0.036  -0.028  -0.037   0.003  -0.093  -0.024  -0.006  -0.002  -0.001   0.004  -0.000   0.000
  0.051   0.001   0.044   0.036   0.108  -0.035  -0.000  -0.027  -0.022  -0.065   0.004  -0.002  -0.000  -0.001  -0.001   0.000
 -0.106  -0.019  -0.061  -0.028  -0.035   0.061   0.011   0.037   0.016   0.024  -0.007   0.002   0.001   0.002   0.001  -0.000
 -0.017  -0.052   0.007  -0.037  -0.000   0.011   0.025  -0.005   0.023  -0.000   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.056   0.007  -0.089   0.003  -0.027   0.037  -0.005   0.045  -0.002   0.018  -0.012  -0.001   0.001   0.004   0.002  -0.000
 -0.026  -0.037   0.003  -0.093  -0.022   0.016   0.023  -0.002   0.050   0.014   0.003   0.002   0.001  -0.003  -0.001  -0.000
 -0.035  -0.001  -0.030  -0.024  -0.065   0.024  -0.000   0.018   0.014   0.033  -0.003   0.001  -0.000   0.001   0.001  -0.000
  0.010  -0.005   0.019  -0.006   0.004  -0.007   0.003  -0.012   0.003  -0.003  -0.006   0.004  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.002  -0.002  -0.002   0.002   0.001  -0.001   0.002   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.001  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.001  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.000
 -0.003   0.003  -0.009   0.004  -0.001   0.002  -0.002   0.004  -0.003   0.001  -0.003   0.000   0.000  -0.000  -0.000  -0.000
 -0.002  -0.001  -0.003  -0.000  -0.001   0.001   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.061        -0.077
    CHARGE:  cpu time      0.4044: real time      0.4045
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7392: real time      2.7402
    STRESS:  cpu time      4.5405: real time      4.5412
    FORCOR:  cpu time      0.0616: real time      0.0616
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1478: real time      0.1478
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35949.76771 35874.30946-42629.13343    -2.16861    -0.17226    10.11071
  Hartree 37950.39944 37935.33433-37214.71817    -0.59251    -0.10720    -3.29337
  E(xc)    -563.12421  -563.47074  -568.97978    -0.03621    -0.00683     0.07134
  Local  -76115.94418-76047.87933 77515.45158     1.86386     0.15222    -1.81220
  n-local    20.99691    20.86867    22.44890    -0.25542     0.00407    -0.52248
  augment   623.58348   625.27457   664.51454     0.45211     0.05081     0.24995
  Kinetic  1845.37210  1867.27406  1950.22821     0.93787     0.10778    -4.73133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.82609   -17.16631    10.93452     0.20109     0.02860     0.07263
  in kB     -52.27819   -50.34326    32.06744     0.58973     0.08388     0.21299
  external pressure =      -23.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.338E-01 -.525E-01 0.188E+04   -.114E-01 0.433E-01 -.188E+04   0.255E-01 0.553E-02 -.114E+01   0.251E-05 0.451E-05 0.121E-02
   0.151E-01 -.249E-01 0.188E+04   0.180E-01 -.312E-01 -.188E+04   -.207E-01 0.400E-01 -.116E+01   -.201E-05 0.116E-05 0.123E-02
   0.285E-02 0.490E-01 0.188E+04   -.612E-01 0.283E-02 -.188E+04   0.421E-01 -.319E-01 -.119E+01   -.271E-05 -.349E-05 0.123E-02
   -.113E+00 0.353E-02 0.188E+04   0.567E-01 -.148E-01 -.188E+04   0.470E-01 0.975E-02 -.234E+01   0.191E-05 -.129E-05 0.123E-02
   0.161E+01 0.631E-03 0.124E+03   -.163E+01 -.390E+00 -.123E+03   0.184E-01 0.399E+00 0.639E+00   -.144E-05 0.256E-04 0.234E-02
   -.109E+01 -.294E+00 0.122E+03   0.111E+01 0.286E+00 -.122E+03   -.875E-02 0.208E-01 0.747E+00   0.227E-05 0.252E-04 0.233E-02
   -.109E+01 -.119E+01 0.121E+03   0.131E+01 0.134E+01 -.121E+03   -.230E+00 -.160E+00 0.608E+00   -.178E-05 -.253E-04 0.231E-02
   -.403E+00 0.153E+01 0.127E+03   -.223E-01 -.129E+01 -.126E+03   0.430E+00 -.264E+00 0.522E+00   -.112E-05 -.251E-04 0.232E-02
   0.340E+01 0.232E+00 -.149E+04   -.312E+01 -.227E+00 0.149E+04   -.911E+00 -.397E-01 -.127E+01   -.136E-05 -.461E-05 0.128E-02
   -.998E+01 -.222E+01 -.162E+04   0.979E+01 0.213E+01 0.162E+04   0.437E+00 0.119E+00 0.929E+00   0.395E-05 0.686E-07 0.128E-02
   -.331E+01 -.396E+01 -.162E+04   0.318E+01 0.392E+01 0.162E+04   0.315E+00 0.893E-01 0.120E+01   -.219E-05 0.374E-05 0.129E-02
   0.656E+00 0.578E+01 -.162E+04   -.641E+00 -.563E+01 0.162E+04   0.146E+00 -.191E+00 0.123E+01   -.493E-05 -.530E-05 0.130E-02
   0.496E+02 0.128E+00 -.139E+04   -.880E+02 -.148E+00 0.139E+04   0.389E+02 0.315E-01 -.648E+01   0.200E-04 0.257E-05 -.136E-03
   -.715E+02 -.169E-01 -.254E+03   0.781E+02 0.179E-01 0.257E+03   -.696E+01 -.138E-02 -.345E+01   -.182E-04 -.952E-06 -.630E-04
 -----------------------------------------------------------------------------------------------
   -.322E+02 -.265E-01 0.111E+02   -.284E-13 -.103E-13 0.341E-12   0.322E+02 0.265E-01 -.112E+02   -.512E-05 -.319E-05 0.191E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019616     -0.003679     -0.900192
      4.15779      0.80017      8.00000         0.012450     -0.016089     -0.916296
      2.77186      3.20067      8.00000        -0.016239      0.019960     -0.948211
      5.54372      3.20067      8.00000        -0.009222     -0.001501     -1.559609
      5.54372      1.60033     10.26321         0.001377      0.009550      0.859853
      2.77186      1.60033     10.26321         0.013623      0.012120      0.717829
      6.92965      4.00083     10.26321        -0.008767     -0.004858      0.835911
      4.15779      4.00083     10.26321         0.004540     -0.017451      0.860087
      0.06561      0.00184     12.65825        -0.637477     -0.035480      0.915954
      5.55221      4.79709     12.61828         0.240151      0.027434      0.195691
      6.92984      2.40557     12.61921         0.186394      0.046281      0.204683
      4.16153      2.39779     12.62263         0.161172     -0.047415      0.226968
      8.15062      4.80099     14.66895         0.492576      0.011499     -0.132766
      0.73441      0.00013     15.08543        -0.420963     -0.000371     -0.359902
 -----------------------------------------------------------------------------------
    total drift:                               -0.000121      0.000018      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.19914815 eV

  energy  without entropy=      -80.17289330  energy(sigma->0) =      -80.18602073
 d Force = 0.1263594E-01[-0.170E-02, 0.270E-01]  d Energy = 0.1275427E-01-0.118E-03
 d Force =-0.9067002E+02[-0.907E+02,-0.906E+02]  d Ewald  =-0.9067171E+02 0.170E-02
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0495: real time      3.0499


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3020: real time      0.3021
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3370: real time      0.3370
     LOOP+:  cpu time    149.6854: real time    149.7894


--------------------------------------- Ionic step        8  -------------------------------------------




--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0893
    SETDIJ:  cpu time      2.9115: real time      2.9122
     EDDAV:  cpu time      2.2817: real time      2.2822
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3309: real time      0.3309
    MIXING:  cpu time      0.1009: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      5.7151: real time      5.7163

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.6513813E-04  (-0.7230284E-02)
 number of electron     127.0000014 magnetization       1.3335390
 augmentation part       37.9222724 magnetization       0.6995699

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017855 electrons x Angstroem
 Tr[quadrupol]      -639.130998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000053 eV
 added-field ion interaction         -0.209571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77448E-02    rms(broyden)= 0.77340E-02
  rms(prec ) = 0.80689E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91304251
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.71218248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.21077851
  PAW double counting   =     11096.35529383   -10790.51034177
  entropy T*S    EENTRO =        -0.02627691
  eigenvalues    EBANDS =      -442.12369525
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19908247 eV

  energy without entropy =      -80.17280557  energy(sigma->0) =      -80.18594402


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1023: real time      0.1024
    SETDIJ:  cpu time      2.9075: real time      2.9082
     EDDAV:  cpu time      2.4416: real time      2.4420
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3529: real time      0.3530
    MIXING:  cpu time      0.1025: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      5.9076: real time      5.9089

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.7374768E-04  (-0.1485632E-03)
 number of electron     127.0000014 magnetization       1.3332583
 augmentation part       37.9206140 magnetization       0.6967391

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017346 electrons x Angstroem
 Tr[quadrupol]      -639.133427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000050 eV
 added-field ion interaction         -0.203604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47201E-02    rms(broyden)= 0.47171E-02
  rms(prec ) = 0.50654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91901270
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.69010461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20425015
  PAW double counting   =     11095.49375553   -10789.64209772
  entropy T*S    EENTRO =        -0.02627082
  eigenvalues    EBANDS =      -442.15200054
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19915622 eV

  energy without entropy =      -80.17288540  energy(sigma->0) =      -80.18602081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1206: real time      0.1206
    SETDIJ:  cpu time      2.9037: real time      2.9044
     EDDAV:  cpu time      2.4093: real time      2.4103
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3338
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8717: real time      5.8735

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1448942E-04  (-0.9143215E-05)
 number of electron     127.0000014 magnetization       1.3328799
 augmentation part       37.9214894 magnetization       0.6989795

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018457 electrons x Angstroem
 Tr[quadrupol]      -639.130774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000056 eV
 added-field ion interaction         -0.216644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42923E-02    rms(broyden)= 0.42920E-02
  rms(prec ) = 0.50118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  0.8350  0.3645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90596573
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.64558874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20603969
  PAW double counting   =     11095.02726898   -10789.17542401
  entropy T*S    EENTRO =        -0.02620224
  eigenvalues    EBANDS =      -442.18550024
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19914173 eV

  energy without entropy =      -80.17293949  energy(sigma->0) =      -80.18604061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.9046: real time      2.9053
     EDDAV:  cpu time      2.3542: real time      2.3545
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3320
    MIXING:  cpu time      0.1052: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      5.8096: real time      5.8108

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1209346E-04  (-0.6398485E-05)
 number of electron     127.0000014 magnetization       1.3320553
 augmentation part       37.9218362 magnetization       0.6973896

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017371 electrons x Angstroem
 Tr[quadrupol]      -639.130225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000050 eV
 added-field ion interaction         -0.203891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30327E-02    rms(broyden)= 0.30327E-02
  rms(prec ) = 0.39835E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  1.2234  0.5562  0.2387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91872611
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.61932680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20609992
  PAW double counting   =     11094.84403573   -10788.99145799
  entropy T*S    EENTRO =        -0.02626764
  eigenvalues    EBANDS =      -442.22523807
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19912964 eV

  energy without entropy =      -80.17286200  energy(sigma->0) =      -80.18599582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9045: real time      2.9048
     EDDAV:  cpu time      2.3608: real time      2.3611
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3331
    MIXING:  cpu time      0.1055: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time      5.8154: real time      5.8162

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2359192E-04  (-0.5265392E-05)
 number of electron     127.0000014 magnetization       1.3315294
 augmentation part       37.9215917 magnetization       0.6952418

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018489 electrons x Angstroem
 Tr[quadrupol]      -639.129299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction         -0.217014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30398E-02    rms(broyden)= 0.30398E-02
  rms(prec ) = 0.38407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  1.9384  0.7464  0.3629  0.1830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90559613
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.61328466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20610165
  PAW double counting   =     11094.49492106   -10788.64008250
  entropy T*S    EENTRO =        -0.02626405
  eigenvalues    EBANDS =      -442.22039277
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19910604 eV

  energy without entropy =      -80.17284199  energy(sigma->0) =      -80.18597402


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.9034: real time      2.9037
     EDDAV:  cpu time      2.3059: real time      2.3062
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3364: real time      0.3364
    MIXING:  cpu time      0.1071: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time      5.7638: real time      5.7646

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.9473581E-05  (-0.2442283E-05)
 number of electron     127.0000014 magnetization       1.3308750
 augmentation part       37.9215760 magnetization       0.6968540

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017907 electrons x Angstroem
 Tr[quadrupol]      -639.129377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000053 eV
 added-field ion interaction         -0.210184 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11852E-02    rms(broyden)= 0.11852E-02
  rms(prec ) = 0.13602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8520
  2.2783  0.8061  0.6822  0.3210  0.1724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91242918
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.61119368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20579892
  PAW double counting   =     11094.25112610   -10788.39461013
  entropy T*S    EENTRO =        -0.02623937
  eigenvalues    EBANDS =      -442.23070667
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19909657 eV

  energy without entropy =      -80.17285720  energy(sigma->0) =      -80.18597689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1206: real time      0.1207
    SETDIJ:  cpu time      2.9037: real time      2.9043
     EDDAV:  cpu time      2.3415: real time      2.3419
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3557: real time      0.3558
    MIXING:  cpu time      0.1105: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time      5.8328: real time      5.8340

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2828114E-05  (-0.4381752E-06)
 number of electron     127.0000014 magnetization       1.3306409
 augmentation part       37.9216428 magnetization       0.6958627

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018137 electrons x Angstroem
 Tr[quadrupol]      -639.128154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000054 eV
 added-field ion interaction         -0.212889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49386E-03    rms(broyden)= 0.49385E-03
  rms(prec ) = 0.51936E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.2785  0.8795  0.6176  0.4932  0.3095  0.1720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90972299
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.58420162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20586370
  PAW double counting   =     11094.12741578   -10788.27029065
  entropy T*S    EENTRO =        -0.02623957
  eigenvalues    EBANDS =      -442.25566346
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19909374 eV

  energy without entropy =      -80.17285418  energy(sigma->0) =      -80.18597396


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1141
    SETDIJ:  cpu time      2.9022: real time      2.9029
     EDDAV:  cpu time      1.8785: real time      1.8788
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3322
    MIXING:  cpu time      0.1090: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time      5.3367: real time      5.3379

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.5407855E-05  (-0.4886037E-07)
 number of electron     127.0000014 magnetization       1.3301614
 augmentation part       37.9216151 magnetization       0.6954950

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018179 electrons x Angstroem
 Tr[quadrupol]      -639.128002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000055 eV
 added-field ion interaction         -0.213379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34983E-03    rms(broyden)= 0.34983E-03
  rms(prec ) = 0.37842E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2980  0.9276  0.9276  0.6386  0.1722  0.3094  0.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90923288
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.58254112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20588242
  PAW double counting   =     11094.12585030   -10788.26866121
  entropy T*S    EENTRO =        -0.02624819
  eigenvalues    EBANDS =      -442.25691333
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19909915 eV

  energy without entropy =      -80.17285097  energy(sigma->0) =      -80.18597506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9024: real time      2.9036
     EDDAV:  cpu time      1.9102: real time      1.9106
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3318
    MIXING:  cpu time      0.1106: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time      5.3666: real time      5.3685

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1110155E-04  (-0.1934518E-07)
 number of electron     127.0000014 magnetization       1.3295804
 augmentation part       37.9216237 magnetization       0.6951119

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018228 electrons x Angstroem
 Tr[quadrupol]      -639.127468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000055 eV
 added-field ion interaction         -0.213957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27082E-03    rms(broyden)= 0.27082E-03
  rms(prec ) = 0.29165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8987
  2.3565  1.5543  1.1254  0.6398  0.6398  0.1722  0.3146  0.3871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90865464
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.57199845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20588895
  PAW double counting   =     11094.11767466   -10788.26045076
  entropy T*S    EENTRO =        -0.02624495
  eigenvalues    EBANDS =      -442.26693343
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19911025 eV

  energy without entropy =      -80.17286531  energy(sigma->0) =      -80.18598778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9060: real time      2.9066
     EDDAV:  cpu time      1.9026: real time      1.9029
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1123: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time      5.3652: real time      5.3662

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1231900E-04  (-0.1296022E-07)
 number of electron     127.0000014 magnetization       1.3292618
 augmentation part       37.9216158 magnetization       0.6948623

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018278 electrons x Angstroem
 Tr[quadrupol]      -639.126977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000055 eV
 added-field ion interaction         -0.214541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21699E-03    rms(broyden)= 0.21699E-03
  rms(prec ) = 0.22523E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8902
  2.5011  1.7128  1.1524  0.6643  0.6643  0.1722  0.4543  0.3124  0.3784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90807073
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.56289447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20582933
  PAW double counting   =     11094.11320121   -10788.25594602
  entropy T*S    EENTRO =        -0.02624415
  eigenvalues    EBANDS =      -442.27543830
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19912257 eV

  energy without entropy =      -80.17287842  energy(sigma->0) =      -80.18600050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9064: real time      2.9069
     EDDAV:  cpu time      1.9229: real time      1.9233
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      5.3864: real time      5.3874

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.6286296E-05  (-0.4657133E-08)
 number of electron     127.0000014 magnetization       1.3285792
 augmentation part       37.9216178 magnetization       0.6942253

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018307 electrons x Angstroem
 Tr[quadrupol]      -639.126722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000056 eV
 added-field ion interaction         -0.214879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16883E-03    rms(broyden)= 0.16883E-03
  rms(prec ) = 0.17310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9564
  2.7916  1.8109  1.2022  1.2022  0.6575  0.6575  0.1722  0.3151  0.3999  0.3544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90773225
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.55831859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20579232
  PAW double counting   =     11094.10944626   -10788.25217166
  entropy T*S    EENTRO =        -0.02624433
  eigenvalues    EBANDS =      -442.27966420
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19912886 eV

  energy without entropy =      -80.17288453  energy(sigma->0) =      -80.18600669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1122
    SETDIJ:  cpu time      2.9008: real time      2.9012
     EDDAV:  cpu time      1.8934: real time      1.8938
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3320
    MIXING:  cpu time      0.1155: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time      5.3544: real time      5.3556

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1298101E-04  (-0.3995739E-08)
 number of electron     127.0000014 magnetization       1.3278873
 augmentation part       37.9216173 magnetization       0.6936719

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018384 electrons x Angstroem
 Tr[quadrupol]      -639.126204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000056 eV
 added-field ion interaction         -0.215781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13999E-03    rms(broyden)= 0.13999E-03
  rms(prec ) = 0.14701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0253
  3.4652  1.9889  1.4877  1.2616  0.6644  0.6644  0.1722  0.4986  0.4200  0.3134
  0.3417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90682954
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.55006975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20573713
  PAW double counting   =     11094.10871523   -10788.25144324
  entropy T*S    EENTRO =        -0.02624297
  eigenvalues    EBANDS =      -442.28696687
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19914184 eV

  energy without entropy =      -80.17289887  energy(sigma->0) =      -80.18602036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9075: real time      2.9080
     EDDAV:  cpu time      1.9347: real time      1.9351
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3376: real time      0.3376
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      5.4086: real time      5.4096

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1125284E-04  (-0.3838743E-08)
 number of electron     127.0000014 magnetization       1.3270292
 augmentation part       37.9216179 magnetization       0.6928862

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018462 electrons x Angstroem
 Tr[quadrupol]      -639.125664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000056 eV
 added-field ion interaction         -0.216697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96954E-04    rms(broyden)= 0.96954E-04
  rms(prec ) = 0.10534E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2352
  5.7836  2.3497  1.4072  1.4072  0.8846  0.6637  0.6637  0.1722  0.4479  0.3891
  0.3137  0.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90591286
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.54157179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20569221
  PAW double counting   =     11094.11128890   -10788.25403560
  entropy T*S    EENTRO =        -0.02624319
  eigenvalues    EBANDS =      -442.29449557
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19915309 eV

  energy without entropy =      -80.17290990  energy(sigma->0) =      -80.18603150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0883
    SETDIJ:  cpu time      2.9086: real time      2.9090
     EDDAV:  cpu time      1.9203: real time      1.9211
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3316
    MIXING:  cpu time      0.1099: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time      5.3595: real time      5.3609

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1098016E-04  (-0.5470845E-08)
 number of electron     127.0000014 magnetization       1.3266502
 augmentation part       37.9216224 magnetization       0.6926710

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018561 electrons x Angstroem
 Tr[quadrupol]      -639.124938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction         -0.217868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56777E-04    rms(broyden)= 0.56775E-04
  rms(prec ) = 0.70088E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4358
  8.4572  2.4771  1.5123  1.5123  1.0776  0.6992  0.6992  0.1722  0.5916  0.4392
  0.3138  0.3754  0.3383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90474198
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.52996635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20565103
  PAW double counting   =     11094.11612164   -10788.25889309
  entropy T*S    EENTRO =        -0.02624137
  eigenvalues    EBANDS =      -442.30487700
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19916407 eV

  energy without entropy =      -80.17292270  energy(sigma->0) =      -80.18604338


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1101
    SETDIJ:  cpu time      2.9072: real time      2.9078
     EDDAV:  cpu time      1.9299: real time      1.9302
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3318
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      5.4011: real time      5.4021

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2827510E-05  (-0.2317215E-08)
 number of electron     127.0000014 magnetization       1.3265827
 augmentation part       37.9216228 magnetization       0.6926740

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018598 electrons x Angstroem
 Tr[quadrupol]      -639.124646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction         -0.218294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28389E-04    rms(broyden)= 0.28389E-04
  rms(prec ) = 0.31215E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4325
  9.0952  2.5415  1.5440  1.5440  1.1671  0.7193  0.7193  0.6266  0.1722  0.4708
  0.4284  0.3140  0.3742  0.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90431519
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.52595991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20562787
  PAW double counting   =     11094.11778959   -10788.26056235
  entropy T*S    EENTRO =        -0.02624103
  eigenvalues    EBANDS =      -442.30843536
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19916690 eV

  energy without entropy =      -80.17292587  energy(sigma->0) =      -80.18604639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.9072: real time      2.9078
     EDDAV:  cpu time      1.9006: real time      1.9009
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9206: real time      4.9215

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1301669E-07  (-0.4716077E-09)
 number of electron     127.0000014 magnetization       1.3265827
 augmentation part       37.9216228 magnetization       0.6926740

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018602 electrons x Angstroem
 Tr[quadrupol]      -639.124602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction         -0.218341 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90426806
  Ewald energy   TEWEN  =     29185.47632626
  -Hartree energ DENC   =    -38661.52578501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.20562355
  PAW double counting   =     11094.11780608   -10788.26057525
  entropy T*S    EENTRO =        -0.02624134
  eigenvalues    EBANDS =      -442.30856209
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.19916691 eV

  energy without entropy =      -80.17292558  energy(sigma->0) =      -80.18604624


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7451       2 -73.7252       3 -73.7376       4 -73.7646       5 -74.1049
       6 -73.9339       7 -74.0925       8 -74.1097       9 -74.6224      10 -73.6599
      11 -73.6506      12 -73.6533      13 -75.0975      14 -38.7422
 
 
 
 E-fermi :   0.0902     XC(G=0):  -5.6173     alpha+bet : -5.6929

 val. band max:        0.0786442651   @ k =   0.5000   0.5000   0.0000
 cond. band min:       0.1477328775   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0690886124
 Fermi energy:         0.0902406966

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6122      1.00000
      2      -9.2238      1.00000
      3      -7.6138      1.00000
      4      -7.0894      1.00000
      5      -6.7741      1.00000
      6      -6.6190      1.00000
      7      -6.6060      1.00000
      8      -6.4861      1.00000
      9      -6.4002      1.00000
     10      -6.3949      1.00000
     11      -6.2717      1.00000
     12      -5.9406      1.00000
     13      -5.9333      1.00000
     14      -5.8746      1.00000
     15      -5.8280      1.00000
     16      -5.8154      1.00000
     17      -5.6933      1.00000
     18      -4.5438      1.00000
     19      -4.5214      1.00000
     20      -4.1718      1.00000
     21      -4.0188      1.00000
     22      -3.9572      1.00000
     23      -3.8922      1.00000
     24      -3.7648      1.00000
     25      -3.6480      1.00000
     26      -3.6458      1.00000
     27      -3.5141      1.00000
     28      -3.3543      1.00000
     29      -3.3408      1.00000
     30      -3.2170      1.00000
     31      -3.2065      1.00000
     32      -2.9843      1.00000
     33      -2.9745      1.00000
     34      -2.9263      1.00000
     35      -2.9007      1.00000
     36      -2.3950      1.00000
     37      -2.2998      1.00000
     38      -2.2166      1.00000
     39      -1.9107      1.00000
     40      -1.5802      1.00000
     41      -1.4702      1.00000
     42      -1.4243      1.00000
     43      -1.4176      1.00000
     44      -1.3794      1.00000
     45      -1.3438      1.00000
     46      -1.2995      1.00000
     47      -0.9203      1.00000
     48      -0.7933      1.00000
     49      -0.7107      1.00000
     50      -0.5895      1.00000
     51      -0.3437      1.00000
     52      -0.3074      1.00000
     53      -0.2362      1.00000
     54      -0.1784      1.00000
     55      -0.1621      1.00000
     56      -0.0989      1.00000
     57      -0.0941      1.00000
     58       0.0518      0.86150
     59       0.0691      0.72470
     60       0.0726      0.69061
     61       0.2275      0.00005
     62       0.2456      0.00001
     63       0.2514      0.00000
     64       0.3860      0.00000
     65       0.3920      0.00000
     66       0.3936      0.00000
     67       0.4492      0.00000
     68       0.9811      0.00000
     69       1.1280      0.00000
     70       1.2611      0.00000
     71       1.5824      0.00000
     72       2.7462      0.00000
     73       2.7783      0.00000
     74       2.8004      0.00000
     75       2.8085      0.00000
     76       2.8334      0.00000
     77       2.8475      0.00000
     78       5.2210      0.00000
     79       5.6368      0.00000
     80       5.8587      0.00000
     81       5.9036      0.00000
     82       5.9638      0.00000
     83       6.0779      0.00000
     84       6.1087      0.00000
     85       6.4542      0.00000
     86       6.5266      0.00000
     87       6.8911      0.00000
     88       6.9268      0.00000
     89       7.7845      0.00000
     90       7.9509      0.00000
     91       8.6149      0.00000
     92       9.2201      0.00000
     93       9.5324      0.00000
     94       9.8343      0.00000
     95      10.2242      0.00000
     96      10.6985      0.00000
     97      10.8638      0.00000
     98      10.9660      0.00000
     99      11.0510      0.00000
    100      11.0632      0.00000
    101      11.1164      0.00000
    102      11.1580      0.00000
    103      11.2507      0.00000
    104      11.4690      0.00000
    105      11.9982      0.00000
    106      12.0515      0.00000
    107      12.1008      0.00000
    108      12.2170      0.00000
    109      12.4795      0.00000
    110      12.4905      0.00000
    111      12.5642      0.00000
    112      12.7634      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6108      1.00000
      2      -7.4568      1.00000
      3      -7.3773      1.00000
      4      -6.5769      1.00000
      5      -6.1223      1.00000
      6      -6.0313      1.00000
      7      -5.7258      1.00000
      8      -5.6672      1.00000
      9      -5.5641      1.00000
     10      -5.5524      1.00000
     11      -5.4424      1.00000
     12      -5.4051      1.00000
     13      -5.0758      1.00000
     14      -5.0369      1.00000
     15      -4.8458      1.00000
     16      -4.7483      1.00000
     17      -4.6971      1.00000
     18      -4.6779      1.00000
     19      -4.3936      1.00000
     20      -4.3256      1.00000
     21      -4.2555      1.00000
     22      -4.2100      1.00000
     23      -4.1872      1.00000
     24      -4.1574      1.00000
     25      -3.9359      1.00000
     26      -3.7172      1.00000
     27      -3.6127      1.00000
     28      -3.5473      1.00000
     29      -3.4777      1.00000
     30      -3.3961      1.00000
     31      -3.3478      1.00000
     32      -3.3018      1.00000
     33      -3.2024      1.00000
     34      -3.0682      1.00000
     35      -3.0195      1.00000
     36      -2.9799      1.00000
     37      -2.9436      1.00000
     38      -2.9234      1.00000
     39      -2.8447      1.00000
     40      -2.6703      1.00000
     41      -2.6605      1.00000
     42      -2.5830      1.00000
     43      -2.4461      1.00000
     44      -2.2133      1.00000
     45      -2.1727      1.00000
     46      -2.0366      1.00000
     47      -1.8621      1.00000
     48      -1.8303      1.00000
     49      -1.7946      1.00000
     50      -1.7219      1.00000
     51      -1.6386      1.00000
     52      -1.5962      1.00000
     53      -1.5348      1.00000
     54      -1.4776      1.00000
     55      -1.4668      1.00000
     56      -1.2872      1.00000
     57      -0.9071      1.00000
     58      -0.8556      1.00000
     59      -0.8382      1.00000
     60      -0.7323      1.00000
     61      -0.4978      1.00000
     62      -0.4317      1.00000
     63      -0.1901      1.00000
     64      -0.1076      1.00000
     65      -0.0308      0.99969
     66       0.0394      0.92480
     67       0.1565      0.03055
     68       0.5121      0.00000
     69       1.5953      0.00000
     70       2.0372      0.00000
     71       2.1247      0.00000
     72       2.2276      0.00000
     73       3.0197      0.00000
     74       3.0274      0.00000
     75       4.6210      0.00000
     76       4.7419      0.00000
     77       4.9015      0.00000
     78       5.4582      0.00000
     79       6.3398      0.00000
     80       6.8525      0.00000
     81       7.2812      0.00000
     82       7.4198      0.00000
     83       7.5278      0.00000
     84       7.5543      0.00000
     85       7.8088      0.00000
     86       7.9297      0.00000
     87       7.9942      0.00000
     88       8.0214      0.00000
     89       8.3134      0.00000
     90       8.5973      0.00000
     91       9.1680      0.00000
     92       9.4360      0.00000
     93       9.4653      0.00000
     94       9.6493      0.00000
     95       9.7301      0.00000
     96       9.8504      0.00000
     97       9.9844      0.00000
     98      10.1018      0.00000
     99      10.4951      0.00000
    100      10.6779      0.00000
    101      10.9565      0.00000
    102      11.0892      0.00000
    103      11.4766      0.00000
    104      11.5774      0.00000
    105      11.8461      0.00000
    106      12.1187      0.00000
    107      12.2958      0.00000
    108      12.5495      0.00000
    109      12.5706      0.00000
    110      12.7142      0.00000
    111      12.8112      0.00000
    112      12.9220      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6108      1.00000
      2      -7.4831      1.00000
      3      -7.3676      1.00000
      4      -6.5476      1.00000
      5      -6.1155      1.00000
      6      -6.0874      1.00000
      7      -5.7260      1.00000
      8      -5.6411      1.00000
      9      -5.5919      1.00000
     10      -5.5355      1.00000
     11      -5.4291      1.00000
     12      -5.3929      1.00000
     13      -5.0950      1.00000
     14      -5.0303      1.00000
     15      -4.9053      1.00000
     16      -4.7653      1.00000
     17      -4.6840      1.00000
     18      -4.6609      1.00000
     19      -4.4380      1.00000
     20      -4.3351      1.00000
     21      -4.2544      1.00000
     22      -4.2211      1.00000
     23      -4.1471      1.00000
     24      -4.1396      1.00000
     25      -3.8680      1.00000
     26      -3.7158      1.00000
     27      -3.6580      1.00000
     28      -3.5600      1.00000
     29      -3.4468      1.00000
     30      -3.3562      1.00000
     31      -3.3421      1.00000
     32      -3.2890      1.00000
     33      -3.1782      1.00000
     34      -3.0512      1.00000
     35      -3.0100      1.00000
     36      -2.9775      1.00000
     37      -2.9532      1.00000
     38      -2.9077      1.00000
     39      -2.8018      1.00000
     40      -2.6934      1.00000
     41      -2.6639      1.00000
     42      -2.5805      1.00000
     43      -2.5494      1.00000
     44      -2.2024      1.00000
     45      -2.1719      1.00000
     46      -2.0582      1.00000
     47      -1.8526      1.00000
     48      -1.8241      1.00000
     49      -1.7638      1.00000
     50      -1.7421      1.00000
     51      -1.6283      1.00000
     52      -1.5960      1.00000
     53      -1.5447      1.00000
     54      -1.4705      1.00000
     55      -1.4542      1.00000
     56      -1.2768      1.00000
     57      -0.9331      1.00000
     58      -0.8552      1.00000
     59      -0.8405      1.00000
     60      -0.7049      1.00000
     61      -0.5165      1.00000
     62      -0.4343      1.00000
     63      -0.1858      1.00000
     64      -0.1178      1.00000
     65      -0.0265      0.99952
     66       0.0786      0.62854
     67       0.1477      0.05196
     68       0.4560      0.00000
     69       1.5910      0.00000
     70       2.0328      0.00000
     71       2.1198      0.00000
     72       2.2028      0.00000
     73       3.0146      0.00000
     74       3.0456      0.00000
     75       4.5694      0.00000
     76       4.7577      0.00000
     77       4.8977      0.00000
     78       5.4994      0.00000
     79       6.3564      0.00000
     80       6.8537      0.00000
     81       7.2814      0.00000
     82       7.4410      0.00000
     83       7.4672      0.00000
     84       7.5540      0.00000
     85       7.8016      0.00000
     86       7.9558      0.00000
     87       7.9928      0.00000
     88       8.0088      0.00000
     89       8.3650      0.00000
     90       8.5218      0.00000
     91       9.1416      0.00000
     92       9.4142      0.00000
     93       9.5612      0.00000
     94       9.6697      0.00000
     95       9.7474      0.00000
     96       9.8951      0.00000
     97      10.0111      0.00000
     98      10.0634      0.00000
     99      10.4408      0.00000
    100      10.6328      0.00000
    101      10.9542      0.00000
    102      11.0724      0.00000
    103      11.4047      0.00000
    104      11.6290      0.00000
    105      11.9202      0.00000
    106      12.1462      0.00000
    107      12.3341      0.00000
    108      12.5140      0.00000
    109      12.7057      0.00000
    110      12.7291      0.00000
    111      12.7741      0.00000
    112      12.8361      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6110      1.00000
      2      -7.4753      1.00000
      3      -7.3699      1.00000
      4      -6.5651      1.00000
      5      -6.1029      1.00000
      6      -6.0741      1.00000
      7      -5.7336      1.00000
      8      -5.6583      1.00000
      9      -5.5604      1.00000
     10      -5.5442      1.00000
     11      -5.4511      1.00000
     12      -5.3747      1.00000
     13      -5.0779      1.00000
     14      -5.0227      1.00000
     15      -4.8936      1.00000
     16      -4.7799      1.00000
     17      -4.6887      1.00000
     18      -4.6654      1.00000
     19      -4.4136      1.00000
     20      -4.2840      1.00000
     21      -4.2726      1.00000
     22      -4.2037      1.00000
     23      -4.1470      1.00000
     24      -4.0901      1.00000
     25      -3.9461      1.00000
     26      -3.7789      1.00000
     27      -3.5911      1.00000
     28      -3.5566      1.00000
     29      -3.4895      1.00000
     30      -3.3804      1.00000
     31      -3.3274      1.00000
     32      -3.3100      1.00000
     33      -3.1840      1.00000
     34      -3.0588      1.00000
     35      -3.0122      1.00000
     36      -2.9988      1.00000
     37      -2.9500      1.00000
     38      -2.9209      1.00000
     39      -2.7987      1.00000
     40      -2.6821      1.00000
     41      -2.6606      1.00000
     42      -2.5997      1.00000
     43      -2.5761      1.00000
     44      -2.2004      1.00000
     45      -2.1763      1.00000
     46      -2.1645      1.00000
     47      -1.8548      1.00000
     48      -1.8029      1.00000
     49      -1.7563      1.00000
     50      -1.7445      1.00000
     51      -1.6420      1.00000
     52      -1.5947      1.00000
     53      -1.4724      1.00000
     54      -1.4649      1.00000
     55      -1.4432      1.00000
     56      -1.0641      1.00000
     57      -1.0270      1.00000
     58      -0.8776      1.00000
     59      -0.8391      1.00000
     60      -0.8268      1.00000
     61      -0.4716      1.00000
     62      -0.3401      1.00000
     63      -0.1886      1.00000
     64      -0.1516      1.00000
     65      -0.0289      0.99962
     66       0.0714      0.70315
     67       0.1529      0.03829
     68       0.4870      0.00000
     69       1.6218      0.00000
     70       2.0184      0.00000
     71       2.1071      0.00000
     72       2.1852      0.00000
     73       2.9886      0.00000
     74       3.0501      0.00000
     75       4.5741      0.00000
     76       4.6943      0.00000
     77       4.9016      0.00000
     78       5.4671      0.00000
     79       6.4416      0.00000
     80       6.7584      0.00000
     81       7.3764      0.00000
     82       7.4256      0.00000
     83       7.4590      0.00000
     84       7.5082      0.00000
     85       7.7344      0.00000
     86       7.9379      0.00000
     87       7.9913      0.00000
     88       8.0264      0.00000
     89       8.3587      0.00000
     90       8.6874      0.00000
     91       9.1443      0.00000
     92       9.3986      0.00000
     93       9.5891      0.00000
     94       9.7268      0.00000
     95       9.7698      0.00000
     96       9.8054      0.00000
     97       9.9949      0.00000
     98      10.2160      0.00000
     99      10.4860      0.00000
    100      10.6815      0.00000
    101      11.0301      0.00000
    102      11.1704      0.00000
    103      11.4731      0.00000
    104      11.6837      0.00000
    105      11.8661      0.00000
    106      12.0882      0.00000
    107      12.3927      0.00000
    108      12.4451      0.00000
    109      12.6126      0.00000
    110      12.7144      0.00000
    111      12.8364      0.00000
    112      12.9042      0.00000
 Fermi energy:         0.0902406966

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.5987      1.00000
      2      -9.2047      1.00000
      3      -7.6055      1.00000
      4      -7.0382      1.00000
      5      -6.7216      1.00000
      6      -6.5258      1.00000
      7      -6.5060      1.00000
      8      -6.4212      1.00000
      9      -6.3634      1.00000
     10      -6.3581      1.00000
     11      -6.2287      1.00000
     12      -5.9171      1.00000
     13      -5.9104      1.00000
     14      -5.8495      1.00000
     15      -5.7620      1.00000
     16      -5.7477      1.00000
     17      -5.6314      1.00000
     18      -4.5140      1.00000
     19      -4.4968      1.00000
     20      -4.1389      1.00000
     21      -3.9686      1.00000
     22      -3.8860      1.00000
     23      -3.8166      1.00000
     24      -3.6796      1.00000
     25      -3.5093      1.00000
     26      -3.5046      1.00000
     27      -3.4494      1.00000
     28      -3.2953      1.00000
     29      -3.2788      1.00000
     30      -3.1779      1.00000
     31      -3.1694      1.00000
     32      -2.9454      1.00000
     33      -2.9007      1.00000
     34      -2.8459      1.00000
     35      -2.8360      1.00000
     36      -2.3614      1.00000
     37      -2.2739      1.00000
     38      -2.1839      1.00000
     39      -1.8454      1.00000
     40      -1.5380      1.00000
     41      -1.4184      1.00000
     42      -1.3505      1.00000
     43      -1.3417      1.00000
     44      -1.3323      1.00000
     45      -1.2604      1.00000
     46      -1.2201      1.00000
     47      -0.8694      1.00000
     48      -0.7511      1.00000
     49      -0.6738      1.00000
     50      -0.5409      1.00000
     51      -0.2675      1.00000
     52      -0.2341      1.00000
     53      -0.1699      1.00000
     54      -0.1231      1.00000
     55      -0.1035      1.00000
     56      -0.0162      0.99870
     57      -0.0099      0.99769
     58       0.2109      0.00032
     59       0.2173      0.00016
     60       0.2223      0.00009
     61       0.2901      0.00000
     62       0.3105      0.00000
     63       0.3128      0.00000
     64       0.4280      0.00000
     65       0.4820      0.00000
     66       0.4886      0.00000
     67       0.4932      0.00000
     68       0.9976      0.00000
     69       1.1361      0.00000
     70       1.2716      0.00000
     71       1.6002      0.00000
     72       2.7856      0.00000
     73       2.8217      0.00000
     74       2.8490      0.00000
     75       2.8533      0.00000
     76       2.8959      0.00000
     77       2.8994      0.00000
     78       5.2293      0.00000
     79       5.6553      0.00000
     80       5.8865      0.00000
     81       5.9360      0.00000
     82       6.0242      0.00000
     83       6.1074      0.00000
     84       6.1368      0.00000
     85       6.4709      0.00000
     86       6.5852      0.00000
     87       6.9506      0.00000
     88       6.9855      0.00000
     89       7.8203      0.00000
     90       7.9706      0.00000
     91       8.6377      0.00000
     92       9.2332      0.00000
     93       9.5459      0.00000
     94       9.8478      0.00000
     95      10.2520      0.00000
     96      10.7196      0.00000
     97      10.8848      0.00000
     98      10.9843      0.00000
     99      11.0610      0.00000
    100      11.0724      0.00000
    101      11.1254      0.00000
    102      11.1643      0.00000
    103      11.2634      0.00000
    104      11.4738      0.00000
    105      12.0116      0.00000
    106      12.0609      0.00000
    107      12.1104      0.00000
    108      12.2255      0.00000
    109      12.4975      0.00000
    110      12.5098      0.00000
    111      12.5825      0.00000
    112      12.7840      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.5972      1.00000
      2      -7.4356      1.00000
      3      -7.3507      1.00000
      4      -6.5626      1.00000
      5      -6.0992      1.00000
      6      -6.0010      1.00000
      7      -5.6726      1.00000
      8      -5.5892      1.00000
      9      -5.5264      1.00000
     10      -5.4999      1.00000
     11      -5.3881      1.00000
     12      -5.3524      1.00000
     13      -4.9785      1.00000
     14      -4.9160      1.00000
     15      -4.7803      1.00000
     16      -4.7007      1.00000
     17      -4.6541      1.00000
     18      -4.6298      1.00000
     19      -4.3404      1.00000
     20      -4.2860      1.00000
     21      -4.1892      1.00000
     22      -4.1429      1.00000
     23      -4.1149      1.00000
     24      -4.0802      1.00000
     25      -3.8661      1.00000
     26      -3.6641      1.00000
     27      -3.5599      1.00000
     28      -3.5116      1.00000
     29      -3.4302      1.00000
     30      -3.3520      1.00000
     31      -3.3009      1.00000
     32      -3.2545      1.00000
     33      -3.1647      1.00000
     34      -3.0197      1.00000
     35      -2.9766      1.00000
     36      -2.9342      1.00000
     37      -2.8981      1.00000
     38      -2.8807      1.00000
     39      -2.7916      1.00000
     40      -2.6199      1.00000
     41      -2.5863      1.00000
     42      -2.4894      1.00000
     43      -2.4104      1.00000
     44      -2.1049      1.00000
     45      -2.0352      1.00000
     46      -1.9672      1.00000
     47      -1.8106      1.00000
     48      -1.7686      1.00000
     49      -1.7627      1.00000
     50      -1.6411      1.00000
     51      -1.5933      1.00000
     52      -1.5362      1.00000
     53      -1.4872      1.00000
     54      -1.4131      1.00000
     55      -1.4034      1.00000
     56      -1.2210      1.00000
     57      -0.8395      1.00000
     58      -0.7753      1.00000
     59      -0.7608      1.00000
     60      -0.6616      1.00000
     61      -0.4427      1.00000
     62      -0.3623      1.00000
     63      -0.1294      1.00000
     64      -0.0450      0.99993
     65       0.0598      0.80527
     66       0.1730      0.00959
     67       0.2526      0.00000
     68       0.5833      0.00000
     69       1.6485      0.00000
     70       2.1236      0.00000
     71       2.1962      0.00000
     72       2.2861      0.00000
     73       3.0473      0.00000
     74       3.0697      0.00000
     75       4.6452      0.00000
     76       4.7786      0.00000
     77       4.9421      0.00000
     78       5.4957      0.00000
     79       6.3511      0.00000
     80       6.8665      0.00000
     81       7.3031      0.00000
     82       7.4610      0.00000
     83       7.5546      0.00000
     84       7.5819      0.00000
     85       7.8165      0.00000
     86       7.9524      0.00000
     87       8.0159      0.00000
     88       8.0496      0.00000
     89       8.3420      0.00000
     90       8.6215      0.00000
     91       9.1866      0.00000
     92       9.4560      0.00000
     93       9.4848      0.00000
     94       9.6648      0.00000
     95       9.7494      0.00000
     96       9.8673      0.00000
     97       9.9992      0.00000
     98      10.1146      0.00000
     99      10.5048      0.00000
    100      10.7067      0.00000
    101      10.9648      0.00000
    102      11.1051      0.00000
    103      11.4978      0.00000
    104      11.5946      0.00000
    105      11.8661      0.00000
    106      12.1415      0.00000
    107      12.3167      0.00000
    108      12.5607      0.00000
    109      12.5872      0.00000
    110      12.7284      0.00000
    111      12.8319      0.00000
    112      12.9446      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.5972      1.00000
      2      -7.4601      1.00000
      3      -7.3419      1.00000
      4      -6.5338      1.00000
      5      -6.0917      1.00000
      6      -6.0579      1.00000
      7      -5.6665      1.00000
      8      -5.5775      1.00000
      9      -5.5459      1.00000
     10      -5.4838      1.00000
     11      -5.3749      1.00000
     12      -5.3386      1.00000
     13      -5.0051      1.00000
     14      -4.9092      1.00000
     15      -4.8409      1.00000
     16      -4.7155      1.00000
     17      -4.6433      1.00000
     18      -4.6140      1.00000
     19      -4.3763      1.00000
     20      -4.3015      1.00000
     21      -4.1710      1.00000
     22      -4.1438      1.00000
     23      -4.1072      1.00000
     24      -4.0445      1.00000
     25      -3.8117      1.00000
     26      -3.6608      1.00000
     27      -3.6241      1.00000
     28      -3.5011      1.00000
     29      -3.4089      1.00000
     30      -3.3030      1.00000
     31      -3.2979      1.00000
     32      -3.2360      1.00000
     33      -3.1460      1.00000
     34      -3.0044      1.00000
     35      -2.9685      1.00000
     36      -2.9290      1.00000
     37      -2.9057      1.00000
     38      -2.8652      1.00000
     39      -2.7485      1.00000
     40      -2.6246      1.00000
     41      -2.6049      1.00000
     42      -2.5176      1.00000
     43      -2.4823      1.00000
     44      -2.0881      1.00000
     45      -2.0446      1.00000
     46      -1.9890      1.00000
     47      -1.7953      1.00000
     48      -1.7791      1.00000
     49      -1.7145      1.00000
     50      -1.6626      1.00000
     51      -1.5860      1.00000
     52      -1.5267      1.00000
     53      -1.5004      1.00000
     54      -1.4135      1.00000
     55      -1.3831      1.00000
     56      -1.2109      1.00000
     57      -0.8630      1.00000
     58      -0.7802      1.00000
     59      -0.7552      1.00000
     60      -0.6365      1.00000
     61      -0.4614      1.00000
     62      -0.3681      1.00000
     63      -0.1264      1.00000
     64      -0.0508      0.99997
     65       0.0657      0.75633
     66       0.2074      0.00046
     67       0.2514      0.00000
     68       0.5173      0.00000
     69       1.6442      0.00000
     70       2.1146      0.00000
     71       2.1947      0.00000
     72       2.2600      0.00000
     73       3.0426      0.00000
     74       3.0862      0.00000
     75       4.5955      0.00000
     76       4.7935      0.00000
     77       4.9402      0.00000
     78       5.5330      0.00000
     79       6.3701      0.00000
     80       6.8666      0.00000
     81       7.3042      0.00000
     82       7.4838      0.00000
     83       7.5071      0.00000
     84       7.5640      0.00000
     85       7.8121      0.00000
     86       7.9781      0.00000
     87       8.0147      0.00000
     88       8.0360      0.00000
     89       8.3947      0.00000
     90       8.5443      0.00000
     91       9.1626      0.00000
     92       9.4328      0.00000
     93       9.5825      0.00000
     94       9.6883      0.00000
     95       9.7622      0.00000
     96       9.9098      0.00000
     97      10.0263      0.00000
     98      10.0784      0.00000
     99      10.4530      0.00000
    100      10.6565      0.00000
    101      10.9594      0.00000
    102      11.0923      0.00000
    103      11.4255      0.00000
    104      11.6499      0.00000
    105      11.9390      0.00000
    106      12.1693      0.00000
    107      12.3500      0.00000
    108      12.5285      0.00000
    109      12.7207      0.00000
    110      12.7419      0.00000
    111      12.7955      0.00000
    112      12.8578      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.5974      1.00000
      2      -7.4536      1.00000
      3      -7.3438      1.00000
      4      -6.5503      1.00000
      5      -6.0773      1.00000
      6      -6.0479      1.00000
      7      -5.6792      1.00000
      8      -5.5862      1.00000
      9      -5.5172      1.00000
     10      -5.4936      1.00000
     11      -5.3982      1.00000
     12      -5.3211      1.00000
     13      -4.9810      1.00000
     14      -4.9024      1.00000
     15      -4.8272      1.00000
     16      -4.7333      1.00000
     17      -4.6473      1.00000
     18      -4.6176      1.00000
     19      -4.3549      1.00000
     20      -4.2301      1.00000
     21      -4.2025      1.00000
     22      -4.1283      1.00000
     23      -4.0901      1.00000
     24      -4.0168      1.00000
     25      -3.8918      1.00000
     26      -3.7201      1.00000
     27      -3.5633      1.00000
     28      -3.5002      1.00000
     29      -3.4446      1.00000
     30      -3.3350      1.00000
     31      -3.2830      1.00000
     32      -3.2542      1.00000
     33      -3.1503      1.00000
     34      -3.0091      1.00000
     35      -2.9644      1.00000
     36      -2.9537      1.00000
     37      -2.9041      1.00000
     38      -2.8787      1.00000
     39      -2.7428      1.00000
     40      -2.6208      1.00000
     41      -2.6119      1.00000
     42      -2.5582      1.00000
     43      -2.4817      1.00000
     44      -2.1172      1.00000
     45      -2.0718      1.00000
     46      -2.0239      1.00000
     47      -1.7933      1.00000
     48      -1.7567      1.00000
     49      -1.7193      1.00000
     50      -1.6636      1.00000
     51      -1.5984      1.00000
     52      -1.5267      1.00000
     53      -1.4130      1.00000
     54      -1.4038      1.00000
     55      -1.3926      1.00000
     56      -1.0028      1.00000
     57      -0.9507      1.00000
     58      -0.8064      1.00000
     59      -0.7699      1.00000
     60      -0.7352      1.00000
     61      -0.4139      1.00000
     62      -0.2829      1.00000
     63      -0.1265      1.00000
     64      -0.0842      1.00000
     65       0.0633      0.77725
     66       0.1974      0.00122
     67       0.2535      0.00000
     68       0.5525      0.00000
     69       1.6744      0.00000
     70       2.0888      0.00000
     71       2.1863      0.00000
     72       2.2479      0.00000
     73       3.0170      0.00000
     74       3.0904      0.00000
     75       4.6061      0.00000
     76       4.7199      0.00000
     77       4.9436      0.00000
     78       5.5062      0.00000
     79       6.4562      0.00000
     80       6.7696      0.00000
     81       7.4006      0.00000
     82       7.4397      0.00000
     83       7.5021      0.00000
     84       7.5473      0.00000
     85       7.7421      0.00000
     86       7.9568      0.00000
     87       8.0149      0.00000
     88       8.0538      0.00000
     89       8.3880      0.00000
     90       8.7124      0.00000
     91       9.1646      0.00000
     92       9.4195      0.00000
     93       9.6099      0.00000
     94       9.7390      0.00000
     95       9.7846      0.00000
     96       9.8269      0.00000
     97      10.0096      0.00000
     98      10.2290      0.00000
     99      10.4950      0.00000
    100      10.7031      0.00000
    101      11.0473      0.00000
    102      11.1903      0.00000
    103      11.4888      0.00000
    104      11.7005      0.00000
    105      11.8840      0.00000
    106      12.1107      0.00000
    107      12.4096      0.00000
    108      12.4623      0.00000
    109      12.6296      0.00000
    110      12.7280      0.00000
    111      12.8579      0.00000
    112      12.9262      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.005  -0.008  -0.001  -6.792   0.005  -0.005
  0.005  -6.520   0.003  -0.002  -0.012   0.005  -6.622   0.003
 -0.005   0.003  -6.503   0.006  -0.003  -0.005   0.003  -6.606
 -0.008  -0.002   0.006  -6.522   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.694  -0.001  -0.012  -0.003
 -6.792   0.005  -0.005  -0.007  -0.001  -6.873   0.005  -0.005
  0.005  -6.622   0.003  -0.002  -0.012   0.005  -6.708   0.003
 -0.005   0.003  -6.606   0.006  -0.003  -0.005   0.003  -6.692
 -0.007  -0.002   0.006  -6.624   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.791  -0.001  -0.011  -0.003
 -0.001  -0.001  -0.059  -0.003  -0.001  -0.001  -0.001  -0.058
 -0.002  -0.002  -0.087  -0.004  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.006  -0.001  -0.006   0.000  -6.774   0.006  -0.001
  0.006  -6.504   0.003   0.001  -0.012   0.006  -6.606   0.003
 -0.001   0.003  -6.482   0.005  -0.001  -0.001   0.003  -6.586
 -0.006   0.001   0.005  -6.502   0.006  -0.006   0.001   0.005
  0.000  -0.012  -0.001   0.006  -6.677   0.000  -0.012  -0.001
 -6.774   0.006  -0.001  -0.006   0.000  -6.855   0.005  -0.001
  0.006  -6.606   0.003   0.001  -0.012   0.005  -6.692   0.002
 -0.001   0.003  -6.586   0.005  -0.001  -0.001   0.002  -6.672
 -0.006   0.001   0.005  -6.604   0.005  -0.006   0.001   0.005
  0.000  -0.012  -0.001   0.005  -6.774   0.000  -0.011  -0.001
 -0.000  -0.002  -0.059  -0.004  -0.000  -0.000  -0.002  -0.058
 -0.000  -0.003  -0.087  -0.006  -0.000  -0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.528   0.027  -0.109  -0.204  -0.020  -1.696  -0.020   0.072   0.022   0.013  -0.009   0.000   0.003   0.001  -0.055  -0.000
  0.027   4.607   0.066  -0.059  -0.227  -0.017  -2.674  -0.041   0.038   0.051   0.026  -0.011  -0.275  -0.001  -0.001   0.019
 -0.109   0.066   4.501   0.127  -0.065   0.077  -0.043  -2.946  -0.083   0.045   1.045  -0.174   0.008  -0.384   0.004   0.000
 -0.204  -0.059   0.127   4.536   0.016   0.036   0.038  -0.081  -2.627  -0.010   0.052  -0.020  -0.001  -0.010  -0.277   0.000
 -0.020  -0.227  -0.065   0.016   2.562   0.013   0.039   0.043  -0.013  -1.718  -0.003  -0.001  -0.057   0.001   0.001   0.003
 -1.696  -0.017   0.077   0.036   0.013   2.455   0.013  -0.052   0.097  -0.009   0.008  -0.002  -0.002  -0.001   0.054   0.000
 -0.020  -2.674  -0.043   0.038   0.039   0.013   2.627   0.027  -0.025   0.086  -0.013   0.004   0.264   0.001   0.001  -0.019
  0.072  -0.041  -2.946  -0.081   0.043  -0.052   0.027   3.171   0.054  -0.030  -0.835   0.082  -0.005   0.422  -0.003   0.000
  0.022   0.038  -0.083  -2.627  -0.013   0.097  -0.025   0.054   2.595   0.008  -0.027   0.007   0.001   0.006   0.266   0.000
  0.013   0.051   0.045  -0.010  -1.718  -0.009   0.086  -0.030   0.008   2.469   0.003  -0.000   0.055  -0.001  -0.001  -0.003
 -0.009   0.026   1.045   0.052  -0.003   0.008  -0.013  -0.835  -0.027   0.003   2.412  -0.500   0.001   0.191  -0.000  -0.000
  0.000  -0.011  -0.174  -0.020  -0.001  -0.002   0.004   0.082   0.007  -0.000  -0.500   0.126   0.000  -0.074   0.000  -0.000
  0.003  -0.275   0.008  -0.001  -0.057  -0.002   0.264  -0.005   0.001   0.055   0.001   0.000   0.256  -0.000  -0.002  -0.014
  0.001  -0.001  -0.384  -0.010   0.001  -0.001   0.001   0.422   0.006  -0.001   0.191  -0.074  -0.000   0.159   0.001   0.000
 -0.055  -0.001   0.004  -0.277   0.001   0.054   0.001  -0.003   0.266  -0.001  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003  -0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.168   0.028   0.089   0.042   0.051  -0.106  -0.017  -0.055  -0.026  -0.035   0.010  -0.003  -0.001  -0.003  -0.002   0.000
  0.028   0.089  -0.012   0.057   0.001  -0.018  -0.051   0.008  -0.036  -0.000  -0.005  -0.001   0.002   0.003  -0.001   0.000
  0.089  -0.012   0.154  -0.005   0.043  -0.060   0.008  -0.088   0.003  -0.029   0.019   0.002  -0.002  -0.009  -0.003   0.000
  0.042   0.057  -0.005   0.153   0.036  -0.028  -0.036   0.003  -0.091  -0.024  -0.006  -0.002  -0.001   0.004  -0.000   0.000
  0.051   0.001   0.043   0.036   0.107  -0.035  -0.000  -0.027  -0.022  -0.064   0.004  -0.002   0.000  -0.001  -0.001   0.000
 -0.106  -0.018  -0.060  -0.028  -0.035   0.061   0.011   0.037   0.016   0.024  -0.007   0.002   0.001   0.002   0.001  -0.000
 -0.017  -0.051   0.008  -0.036  -0.000   0.011   0.024  -0.005   0.023  -0.000   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.055   0.008  -0.088   0.003  -0.027   0.037  -0.005   0.045  -0.002   0.018  -0.012  -0.001   0.001   0.004   0.002  -0.000
 -0.026  -0.036   0.003  -0.091  -0.022   0.016   0.023  -0.002   0.050   0.014   0.003   0.001   0.001  -0.003  -0.001  -0.000
 -0.035  -0.000  -0.029  -0.024  -0.064   0.024  -0.000   0.018   0.014   0.033  -0.003   0.001  -0.000   0.001   0.001  -0.000
  0.010  -0.005   0.019  -0.006   0.004  -0.007   0.003  -0.012   0.003  -0.003  -0.006   0.004  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.002  -0.002  -0.002   0.002   0.001  -0.001   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.002  -0.002  -0.001   0.000   0.001  -0.002   0.001   0.001  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.000
 -0.003   0.003  -0.009   0.004  -0.001   0.002  -0.002   0.004  -0.003   0.001  -0.003   0.000   0.000  -0.000  -0.000  -0.000
 -0.002  -0.001  -0.003  -0.000  -0.001   0.001   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.064        -0.060
    CHARGE:  cpu time      0.4039: real time      0.4039
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7262: real time      2.7265
    STRESS:  cpu time      4.4651: real time      4.4656
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1226: real time      0.1226
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35940.53859 35864.87666-42619.95264    -2.18626    -0.17356     9.55824
  Hartree 37941.05848 37925.88796-37205.41637    -0.59577    -0.10831    -3.44632
  E(xc)    -563.10432  -563.45240  -568.96660    -0.03678    -0.00679     0.06830
  Local  -76097.31456-76028.94158 77496.84453     1.87163     0.15507    -1.23463
  n-local    20.99615    20.84982    22.38151    -0.26071     0.00484    -0.50573
  augment   623.56018   625.25576   664.55424     0.45979     0.05003     0.26460
  Kinetic  1845.19848  1867.19564  1950.30922     0.95318     0.10622    -4.64385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.94433   -17.20547    10.87655     0.20508     0.02750     0.06061
  in kB     -52.62496   -50.45811    31.89742     0.60144     0.08065     0.17775
  external pressure =      -23.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.321E-01 -.520E-01 0.188E+04   -.131E-01 0.427E-01 -.188E+04   0.255E-01 0.557E-02 -.114E+01   0.445E-05 -.652E-04 -.108E-03
   0.135E-01 -.238E-01 0.188E+04   0.198E-01 -.322E-01 -.188E+04   -.208E-01 0.401E-01 -.116E+01   -.262E-05 -.296E-04 -.137E-03
   0.320E-02 0.473E-01 0.188E+04   -.615E-01 0.466E-02 -.188E+04   0.421E-01 -.319E-01 -.119E+01   0.320E-04 0.449E-04 -.758E-04
   -.115E+00 0.382E-02 0.188E+04   0.570E-01 -.150E-01 -.188E+04   0.481E-01 0.968E-02 -.234E+01   -.319E-04 0.480E-04 -.720E-04
   0.162E+01 0.396E-01 0.123E+03   -.164E+01 -.428E+00 -.123E+03   0.187E-01 0.398E+00 0.646E+00   0.523E-05 -.700E-05 -.884E-03
   -.110E+01 -.298E+00 0.122E+03   0.112E+01 0.289E+00 -.122E+03   -.897E-02 0.208E-01 0.753E+00   -.900E-05 -.121E-04 -.890E-03
   -.113E+01 -.122E+01 0.121E+03   0.135E+01 0.137E+01 -.121E+03   -.227E+00 -.159E+00 0.617E+00   0.162E-05 0.836E-05 -.891E-03
   -.372E+00 0.153E+01 0.126E+03   -.548E-01 -.128E+01 -.126E+03   0.431E+00 -.265E+00 0.527E+00   0.113E-04 0.725E-05 -.855E-03
   0.336E+01 0.233E+00 -.149E+04   -.309E+01 -.229E+00 0.149E+04   -.918E+00 -.407E-01 -.129E+01   0.315E-04 -.451E-04 -.323E-03
   -.100E+02 -.224E+01 -.162E+04   0.984E+01 0.215E+01 0.162E+04   0.441E+00 0.120E+00 0.923E+00   -.722E-04 -.388E-04 -.228E-03
   -.334E+01 -.397E+01 -.162E+04   0.321E+01 0.393E+01 0.162E+04   0.318E+00 0.904E-01 0.119E+01   0.187E-04 -.651E-05 -.177E-03
   0.663E+00 0.581E+01 -.162E+04   -.649E+00 -.567E+01 0.162E+04   0.148E+00 -.193E+00 0.123E+01   0.780E-05 0.929E-04 -.207E-03
   0.497E+02 0.129E+00 -.139E+04   -.880E+02 -.149E+00 0.139E+04   0.389E+02 0.316E-01 -.663E+01   0.188E-04 0.354E-06 0.579E-03
   -.715E+02 -.171E-01 -.254E+03   0.779E+02 0.181E-01 0.257E+03   -.692E+01 -.139E-02 -.339E+01   0.106E-04 -.167E-06 0.799E-04
 -----------------------------------------------------------------------------------------------
   -.322E+02 -.253E-01 0.113E+02   -.142E-13 0.298E-14 -.284E-12   0.322E+02 0.253E-01 -.112E+02   0.264E-04 -.261E-05 -.419E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019717     -0.003814     -0.900894
      4.15779      0.80017      8.00000         0.012466     -0.016024     -0.917535
      2.77186      3.20067      8.00000        -0.016165      0.020063     -0.949676
      5.54372      3.20067      8.00000        -0.010058     -0.001425     -1.559687
      5.54372      1.60033     10.26321         0.001947      0.009673      0.866889
      2.77186      1.60033     10.26321         0.013649      0.012152      0.724771
      6.92965      4.00083     10.26321        -0.008826     -0.005076      0.841596
      4.15779      4.00083     10.26321         0.004489     -0.017034      0.869108
      0.06628      0.00186     12.65979        -0.652331     -0.036564      0.905234
      5.55231      4.79705     12.61927         0.241787      0.028164      0.191034
      6.92985      2.40563     12.62021         0.188614      0.046163      0.199809
      4.16158      2.39775     12.62367         0.162610     -0.047573      0.221951
      8.14838      4.80099     14.67058         0.587686      0.011743     -0.111633
      0.73579      0.00013     15.08426        -0.506148     -0.000451     -0.380965
 -----------------------------------------------------------------------------------
    total drift:                               -0.000064      0.000022      0.000044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.19916691 eV

  energy  without entropy=      -80.17292558  energy(sigma->0) =      -80.18604624
 d Force = 0.2194907E-04[-0.134E-03, 0.178E-03]  d Energy = 0.1876333E-04 0.319E-05
 d Force = 0.9481168E+01[ 0.948E+01, 0.948E+01]  d Ewald  = 0.9481169E+01-0.819E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0289: real time      3.0294


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2997: real time      0.2998
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3338: real time      0.3338
     LOOP+:  cpu time    103.1611: real time    103.1833


--------------------------------------- Ionic step        9  -------------------------------------------




--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0898
    SETDIJ:  cpu time      2.9052: real time      2.9055
     EDDAV:  cpu time      2.2845: real time      2.2855
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3307: real time      0.3307
    MIXING:  cpu time      0.0916: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time      5.7024: real time      5.7039

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8207658E-02  (-0.4421128E-01)
 number of electron     127.0000014 magnetization       1.3243408
 augmentation part       37.9232684 magnetization       0.6987925

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018602 electrons x Angstroem
 Tr[quadrupol]      -638.973611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction         -0.219339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14572E-01    rms(broyden)= 0.14561E-01
  rms(prec ) = 0.14848E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90327063
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.33578971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19059707
  PAW double counting   =     11094.11695442   -10788.25971744
  entropy T*S    EENTRO =        -0.02631294
  eigenvalues    EBANDS =      -442.17998938
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20737456 eV

  energy without entropy =      -80.18106162  energy(sigma->0) =      -80.19421809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9063: real time      2.9067
     EDDAV:  cpu time      2.4340: real time      2.4347
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3318
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.8854: real time      5.8867

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.5067271E-03  (-0.6486546E-03)
 number of electron     127.0000014 magnetization       1.3240373
 augmentation part       37.9220924 magnetization       0.6911725

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018584 electrons x Angstroem
 Tr[quadrupol]      -638.973424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction         -0.219127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12058E-01    rms(broyden)= 0.12056E-01
  rms(prec ) = 0.12613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5283
  0.5283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90348218
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.30539382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.18767473
  PAW double counting   =     11092.52892458   -10786.65836143
  entropy T*S    EENTRO =        -0.02634882
  eigenvalues    EBANDS =      -442.22147150
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20788128 eV

  energy without entropy =      -80.18153247  energy(sigma->0) =      -80.19470688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9073: real time      2.9078
     EDDAV:  cpu time      2.3805: real time      2.3809
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3345: real time      0.3346
    MIXING:  cpu time      0.1040: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      5.8374: real time      5.8386

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3509060E-04  (-0.3820506E-04)
 number of electron     127.0000014 magnetization       1.3222041
 augmentation part       37.9226317 magnetization       0.6995695

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017762 electrons x Angstroem
 Tr[quadrupol]      -638.976489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000052 eV
 added-field ion interaction         -0.209433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10750E-01    rms(broyden)= 0.10750E-01
  rms(prec ) = 0.11528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  1.1147  0.3267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91318119
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.41310261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.18982275
  PAW double counting   =     11092.21006205   -10786.33798661
  entropy T*S    EENTRO =        -0.02623199
  eigenvalues    EBANDS =      -442.12720378
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20784619 eV

  energy without entropy =      -80.18161421  energy(sigma->0) =      -80.19473020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.8997: real time      2.9004
     EDDAV:  cpu time      2.4109: real time      2.4114
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3506: real time      0.3507
    MIXING:  cpu time      0.1040: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      5.8766: real time      5.8779

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.6530574E-04  (-0.2692756E-04)
 number of electron     127.0000014 magnetization       1.3203927
 augmentation part       37.9224320 magnetization       0.6918971

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019931 electrons x Angstroem
 Tr[quadrupol]      -638.974692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000066 eV
 added-field ion interaction         -0.235015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75510E-02    rms(broyden)= 0.75507E-02
  rms(prec ) = 0.97922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8457
  1.7742  0.4895  0.2733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.88758602
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.42405438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19177693
  PAW double counting   =     11091.80392139   -10785.92887097
  entropy T*S    EENTRO =        -0.02626500
  eigenvalues    EBANDS =      -442.09548768
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20778089 eV

  energy without entropy =      -80.18151589  energy(sigma->0) =      -80.19464839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1208: real time      0.1209
    SETDIJ:  cpu time      2.8985: real time      2.8992
     EDDAV:  cpu time      2.3515: real time      2.3518
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1055: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.8107: real time      5.8119

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1457660E-04  (-0.4537539E-04)
 number of electron     127.0000014 magnetization       1.3189078
 augmentation part       37.9230487 magnetization       0.6904382

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.016675 electrons x Angstroem
 Tr[quadrupol]      -638.974981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000046 eV
 added-field ion interaction         -0.196618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89044E-02    rms(broyden)= 0.89043E-02
  rms(prec ) = 0.12168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8672
  2.2422  0.7439  0.3070  0.1758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.92600266
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.41000307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19218791
  PAW double counting   =     11091.37331225   -10785.49463739
  entropy T*S    EENTRO =        -0.02637306
  eigenvalues    EBANDS =      -442.15186840
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20776631 eV

  energy without entropy =      -80.18139325  energy(sigma->0) =      -80.19457978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1116
    SETDIJ:  cpu time      2.9021: real time      2.9025
     EDDAV:  cpu time      2.3147: real time      2.3155
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3315
    MIXING:  cpu time      0.1064: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time      5.7670: real time      5.7685

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1123381E-03  (-0.1802522E-04)
 number of electron     127.0000014 magnetization       1.3177949
 augmentation part       37.9221408 magnetization       0.6906540

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018595 electrons x Angstroem
 Tr[quadrupol]      -638.976225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction         -0.219255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20519E-02    rms(broyden)= 0.20518E-02
  rms(prec ) = 0.22349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8723
  2.5174  0.7742  0.5815  0.3175  0.1711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90335427
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.46955196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19168886
  PAW double counting   =     11091.14324612   -10785.26112810
  entropy T*S    EENTRO =        -0.02625736
  eigenvalues    EBANDS =      -442.07261860
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20765397 eV

  energy without entropy =      -80.18139661  energy(sigma->0) =      -80.19452529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      2.9021: real time      2.9024
     EDDAV:  cpu time      2.3820: real time      2.3825
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3433: real time      0.3433
    MIXING:  cpu time      0.1086: real time      0.1086
    --------------------------------------------
      LOOP:  cpu time      5.8490: real time      5.8500

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.7023795E-05  (-0.1196009E-05)
 number of electron     127.0000014 magnetization       1.3171673
 augmentation part       37.9223203 magnetization       0.6896585

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018808 electrons x Angstroem
 Tr[quadrupol]      -638.974598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000059 eV
 added-field ion interaction         -0.221769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13371E-02    rms(broyden)= 0.13371E-02
  rms(prec ) = 0.15199E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8376
  2.4707  0.7785  0.7785  0.5164  0.3085  0.1731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90083863
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.43642284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19201525
  PAW double counting   =     11090.98780132   -10785.10524492
  entropy T*S    EENTRO =        -0.02627647
  eigenvalues    EBANDS =      -442.10398476
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20766100 eV

  energy without entropy =      -80.18138452  energy(sigma->0) =      -80.19452276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9026: real time      2.9030
     EDDAV:  cpu time      2.3684: real time      2.3687
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3314: real time      0.3315
    MIXING:  cpu time      0.1089: real time      0.1089
    --------------------------------------------
      LOOP:  cpu time      5.8239: real time      5.8248

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2864637E-04  (-0.4962629E-06)
 number of electron     127.0000014 magnetization       1.3162411
 augmentation part       37.9223843 magnetization       0.6894208

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018792 electrons x Angstroem
 Tr[quadrupol]      -638.973820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000058 eV
 added-field ion interaction         -0.221577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91222E-03    rms(broyden)= 0.91221E-03
  rms(prec ) = 0.97311E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8656
  2.4196  1.1060  1.1060  0.5616  0.1730  0.3079  0.3851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90103157
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.41662791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19200422
  PAW double counting   =     11091.00094140   -10785.11860857
  entropy T*S    EENTRO =        -0.02627379
  eigenvalues    EBANDS =      -442.12376936
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20768964 eV

  energy without entropy =      -80.18141585  energy(sigma->0) =      -80.19455275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9017: real time      2.9022
     EDDAV:  cpu time      2.2041: real time      2.2044
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3541: real time      0.3543
    MIXING:  cpu time      0.1104: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time      5.6819: real time      5.6828

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3235960E-04  (-0.2759247E-06)
 number of electron     127.0000014 magnetization       1.3153942
 augmentation part       37.9223998 magnetization       0.6888828

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018745 electrons x Angstroem
 Tr[quadrupol]      -638.973273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000058 eV
 added-field ion interaction         -0.221023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72201E-03    rms(broyden)= 0.72200E-03
  rms(prec ) = 0.79775E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8709
  2.4764  1.2461  1.2461  0.5807  0.5807  0.1728  0.3102  0.3544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90158523
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.40327744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19179007
  PAW double counting   =     11091.01267486   -10785.13036611
  entropy T*S    EENTRO =        -0.02627538
  eigenvalues    EBANDS =      -442.13746604
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20772200 eV

  energy without entropy =      -80.18144662  energy(sigma->0) =      -80.19458431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1230: real time      0.1231
    SETDIJ:  cpu time      2.9029: real time      2.9034
     EDDAV:  cpu time      1.9234: real time      1.9237
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3314: real time      0.3314
    MIXING:  cpu time      0.1118: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time      5.3934: real time      5.3942

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2446312E-04  (-0.9018034E-07)
 number of electron     127.0000014 magnetization       1.3142444
 augmentation part       37.9223853 magnetization       0.6878203

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018807 electrons x Angstroem
 Tr[quadrupol]      -638.972911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000059 eV
 added-field ion interaction         -0.221761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51829E-03    rms(broyden)= 0.51828E-03
  rms(prec ) = 0.57881E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8893
  2.5165  1.3328  1.3328  0.9263  0.5886  0.1729  0.4856  0.3091  0.3394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.90084670
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.39787871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19165618
  PAW double counting   =     11091.00742866   -10785.12503829
  entropy T*S    EENTRO =        -0.02627191
  eigenvalues    EBANDS =      -442.14210189
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20774647 eV

  energy without entropy =      -80.18147455  energy(sigma->0) =      -80.19461051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      2.9068: real time      2.9072
     EDDAV:  cpu time      1.9327: real time      1.9330
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3331
    MIXING:  cpu time      0.1143: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time      5.3984: real time      5.3991

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3276184E-04  (-0.5548387E-07)
 number of electron     127.0000014 magnetization       1.3129805
 augmentation part       37.9223730 magnetization       0.6866990

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018966 electrons x Angstroem
 Tr[quadrupol]      -638.972400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000060 eV
 added-field ion interaction         -0.223631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39816E-03    rms(broyden)= 0.39816E-03
  rms(prec ) = 0.43617E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9046
  2.6017  1.7060  1.1365  1.1365  0.6498  0.1729  0.5376  0.4581  0.3096  0.3375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89897629
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.39279807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19163888
  PAW double counting   =     11091.00330875   -10785.12091851
  entropy T*S    EENTRO =        -0.02626969
  eigenvalues    EBANDS =      -442.14532967
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20777923 eV

  energy without entropy =      -80.18150954  energy(sigma->0) =      -80.19464438


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1113
    SETDIJ:  cpu time      2.9159: real time      2.9163
     EDDAV:  cpu time      1.9304: real time      1.9306
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3328
    MIXING:  cpu time      0.1152: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time      5.4056: real time      5.4070

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3342151E-04  (-0.1893642E-07)
 number of electron     127.0000014 magnetization       1.3108467
 augmentation part       37.9223727 magnetization       0.6847842

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019042 electrons x Angstroem
 Tr[quadrupol]      -638.971914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000060 eV
 added-field ion interaction         -0.224528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35491E-03    rms(broyden)= 0.35490E-03
  rms(prec ) = 0.39595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0695
  3.6631  2.3281  1.2881  1.2881  0.7722  0.1729  0.5753  0.5753  0.4525  0.3089
  0.3405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89807885
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.38839605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19161647
  PAW double counting   =     11091.00572190   -10785.12337587
  entropy T*S    EENTRO =        -0.02626725
  eigenvalues    EBANDS =      -442.14880350
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20781265 eV

  energy without entropy =      -80.18154540  energy(sigma->0) =      -80.19467903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.9154: real time      2.9158
     EDDAV:  cpu time      1.9675: real time      1.9678
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3337
    MIXING:  cpu time      0.1168: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time      5.4452: real time      5.4460

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.4872665E-04  (-0.1854315E-07)
 number of electron     127.0000014 magnetization       1.3095173
 augmentation part       37.9223754 magnetization       0.6839057

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019146 electrons x Angstroem
 Tr[quadrupol]      -638.971039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000061 eV
 added-field ion interaction         -0.225761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24316E-03    rms(broyden)= 0.24316E-03
  rms(prec ) = 0.25160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1780
  5.1836  2.4397  1.3533  1.3533  0.7722  0.6600  0.6600  0.1729  0.4868  0.3092
  0.3383  0.4071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89684481
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.37846886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19153911
  PAW double counting   =     11091.00587658   -10785.12355900
  entropy T*S    EENTRO =        -0.02626432
  eigenvalues    EBANDS =      -442.15744248
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20786138 eV

  energy without entropy =      -80.18159706  energy(sigma->0) =      -80.19472922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9140: real time      2.9143
     EDDAV:  cpu time      1.9662: real time      1.9664
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3325
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      5.4431: real time      5.4438

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2200431E-04  (-0.1350532E-07)
 number of electron     127.0000014 magnetization       1.3083493
 augmentation part       37.9223766 magnetization       0.6828501

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019219 electrons x Angstroem
 Tr[quadrupol]      -638.970476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000061 eV
 added-field ion interaction         -0.226617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14232E-03    rms(broyden)= 0.14232E-03
  rms(prec ) = 0.14774E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3868
  7.9071  2.4447  1.5903  1.1458  1.1458  0.9490  0.1729  0.5998  0.5591  0.4869
  0.3091  0.3386  0.3795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89598812
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.37145639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19147395
  PAW double counting   =     11091.00328021   -10785.12097715
  entropy T*S    EENTRO =        -0.02626594
  eigenvalues    EBANDS =      -442.16353897
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20788338 eV

  energy without entropy =      -80.18161744  energy(sigma->0) =      -80.19475041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      2.9201: real time      2.9207
     EDDAV:  cpu time      1.9295: real time      1.9298
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3324
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      5.4148: real time      5.4157

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1088803E-04  (-0.1140495E-07)
 number of electron     127.0000014 magnetization       1.3081710
 augmentation part       37.9223823 magnetization       0.6828416

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019299 electrons x Angstroem
 Tr[quadrupol]      -638.969940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000062 eV
 added-field ion interaction         -0.227558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76510E-04    rms(broyden)= 0.76508E-04
  rms(prec ) = 0.81216E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4183
  8.8604  2.5103  1.4942  1.4942  1.0452  1.0452  0.6361  0.6361  0.1729  0.5034
  0.3091  0.4314  0.3387  0.3793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89504725
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.36475907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19144201
  PAW double counting   =     11090.99679965   -10785.11448098
  entropy T*S    EENTRO =        -0.02626227
  eigenvalues    EBANDS =      -442.16929366
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20789427 eV

  energy without entropy =      -80.18163200  energy(sigma->0) =      -80.19476313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.9141: real time      2.9146
     EDDAV:  cpu time      1.9379: real time      1.9382
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9631: real time      4.9639

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.3963869E-06  (-0.1889013E-08)
 number of electron     127.0000014 magnetization       1.3081710
 augmentation part       37.9223823 magnetization       0.6828416

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019310 electrons x Angstroem
 Tr[quadrupol]      -638.969863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000062 eV
 added-field ion interaction         -0.227694 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89491059
  Ewald energy   TEWEN  =     29159.16563996
  -Hartree energ DENC   =    -38635.36412977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.19143942
  PAW double counting   =     11090.99798445   -10785.11566052
  entropy T*S    EENTRO =        -0.02626266
  eigenvalues    EBANDS =      -442.16978817
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.20789387 eV

  energy without entropy =      -80.18163121  energy(sigma->0) =      -80.19476254


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7435       2 -73.7240       3 -73.7363       4 -73.7630       5 -74.1045
       6 -73.9324       7 -74.0926       8 -74.1089       9 -74.6221      10 -73.6571
      11 -73.6478      12 -73.6505      13 -75.1103      14 -38.7585
 
 
 
 E-fermi :   0.0903     XC(G=0):  -5.6163     alpha+bet : -5.6929

 val. band max:        0.0782940563   @ k =   0.5000   0.5000   0.0000
 cond. band min:       0.1473411994   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0690471432
 Fermi energy:         0.0903075250

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6354      1.00000
      2      -9.2183      1.00000
      3      -7.6109      1.00000
      4      -7.0864      1.00000
      5      -6.7742      1.00000
      6      -6.6149      1.00000
      7      -6.6019      1.00000
      8      -6.4847      1.00000
      9      -6.3949      1.00000
     10      -6.3897      1.00000
     11      -6.2751      1.00000
     12      -5.9375      1.00000
     13      -5.9302      1.00000
     14      -5.8712      1.00000
     15      -5.8222      1.00000
     16      -5.8094      1.00000
     17      -5.6899      1.00000
     18      -4.5514      1.00000
     19      -4.5230      1.00000
     20      -4.1675      1.00000
     21      -4.0178      1.00000
     22      -3.9566      1.00000
     23      -3.8900      1.00000
     24      -3.7652      1.00000
     25      -3.6453      1.00000
     26      -3.6431      1.00000
     27      -3.5197      1.00000
     28      -3.3498      1.00000
     29      -3.3372      1.00000
     30      -3.2143      1.00000
     31      -3.2044      1.00000
     32      -2.9786      1.00000
     33      -2.9731      1.00000
     34      -2.9209      1.00000
     35      -2.8953      1.00000
     36      -2.3968      1.00000
     37      -2.2957      1.00000
     38      -2.2183      1.00000
     39      -1.9084      1.00000
     40      -1.5772      1.00000
     41      -1.4669      1.00000
     42      -1.4219      1.00000
     43      -1.4143      1.00000
     44      -1.3755      1.00000
     45      -1.3424      1.00000
     46      -1.3003      1.00000
     47      -0.9208      1.00000
     48      -0.7904      1.00000
     49      -0.7080      1.00000
     50      -0.5907      1.00000
     51      -0.3447      1.00000
     52      -0.3087      1.00000
     53      -0.2361      1.00000
     54      -0.1793      1.00000
     55      -0.1629      1.00000
     56      -0.0982      1.00000
     57      -0.0930      1.00000
     58       0.0526      0.85685
     59       0.0713      0.70494
     60       0.0745      0.67212
     61       0.2297      0.00004
     62       0.2475      0.00000
     63       0.2520      0.00000
     64       0.3879      0.00000
     65       0.3933      0.00000
     66       0.3949      0.00000
     67       0.4519      0.00000
     68       0.9819      0.00000
     69       1.1298      0.00000
     70       1.2639      0.00000
     71       1.5899      0.00000
     72       2.7441      0.00000
     73       2.7787      0.00000
     74       2.8004      0.00000
     75       2.8087      0.00000
     76       2.8330      0.00000
     77       2.8508      0.00000
     78       5.2217      0.00000
     79       5.6323      0.00000
     80       5.8588      0.00000
     81       5.9039      0.00000
     82       5.9640      0.00000
     83       6.0788      0.00000
     84       6.1099      0.00000
     85       6.4458      0.00000
     86       6.5218      0.00000
     87       6.8853      0.00000
     88       6.9226      0.00000
     89       7.7833      0.00000
     90       7.9447      0.00000
     91       8.6071      0.00000
     92       9.2164      0.00000
     93       9.5257      0.00000
     94       9.8330      0.00000
     95      10.2208      0.00000
     96      10.6929      0.00000
     97      10.8594      0.00000
     98      10.9594      0.00000
     99      11.0486      0.00000
    100      11.0615      0.00000
    101      11.1139      0.00000
    102      11.1564      0.00000
    103      11.2473      0.00000
    104      11.4711      0.00000
    105      11.9920      0.00000
    106      12.0479      0.00000
    107      12.0976      0.00000
    108      12.2151      0.00000
    109      12.4707      0.00000
    110      12.4821      0.00000
    111      12.5552      0.00000
    112      12.7617      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6339      1.00000
      2      -7.4512      1.00000
      3      -7.3717      1.00000
      4      -6.5854      1.00000
      5      -6.1179      1.00000
      6      -6.0292      1.00000
      7      -5.7230      1.00000
      8      -5.6639      1.00000
      9      -5.5587      1.00000
     10      -5.5480      1.00000
     11      -5.4355      1.00000
     12      -5.3982      1.00000
     13      -5.0730      1.00000
     14      -5.0333      1.00000
     15      -4.8436      1.00000
     16      -4.7449      1.00000
     17      -4.6912      1.00000
     18      -4.6742      1.00000
     19      -4.3932      1.00000
     20      -4.3232      1.00000
     21      -4.2525      1.00000
     22      -4.2047      1.00000
     23      -4.1833      1.00000
     24      -4.1545      1.00000
     25      -3.9365      1.00000
     26      -3.7169      1.00000
     27      -3.6120      1.00000
     28      -3.5499      1.00000
     29      -3.4766      1.00000
     30      -3.3939      1.00000
     31      -3.3470      1.00000
     32      -3.3012      1.00000
     33      -3.2014      1.00000
     34      -3.0663      1.00000
     35      -3.0189      1.00000
     36      -2.9792      1.00000
     37      -2.9418      1.00000
     38      -2.9212      1.00000
     39      -2.8424      1.00000
     40      -2.6690      1.00000
     41      -2.6556      1.00000
     42      -2.5766      1.00000
     43      -2.4472      1.00000
     44      -2.2095      1.00000
     45      -2.1702      1.00000
     46      -2.0395      1.00000
     47      -1.8613      1.00000
     48      -1.8300      1.00000
     49      -1.7895      1.00000
     50      -1.7213      1.00000
     51      -1.6373      1.00000
     52      -1.5941      1.00000
     53      -1.5342      1.00000
     54      -1.4753      1.00000
     55      -1.4655      1.00000
     56      -1.2870      1.00000
     57      -0.9052      1.00000
     58      -0.8553      1.00000
     59      -0.8357      1.00000
     60      -0.7320      1.00000
     61      -0.4990      1.00000
     62      -0.4329      1.00000
     63      -0.1909      1.00000
     64      -0.1082      1.00000
     65      -0.0302      0.99967
     66       0.0399      0.92323
     67       0.1562      0.03126
     68       0.5143      0.00000
     69       1.5905      0.00000
     70       2.0393      0.00000
     71       2.1262      0.00000
     72       2.2281      0.00000
     73       3.0205      0.00000
     74       3.0280      0.00000
     75       4.6183      0.00000
     76       4.7397      0.00000
     77       4.8968      0.00000
     78       5.4576      0.00000
     79       6.3404      0.00000
     80       6.8487      0.00000
     81       7.2750      0.00000
     82       7.4218      0.00000
     83       7.5281      0.00000
     84       7.5551      0.00000
     85       7.8039      0.00000
     86       7.9188      0.00000
     87       7.9950      0.00000
     88       8.0198      0.00000
     89       8.3109      0.00000
     90       8.5959      0.00000
     91       9.1646      0.00000
     92       9.4324      0.00000
     93       9.4630      0.00000
     94       9.6450      0.00000
     95       9.7257      0.00000
     96       9.8478      0.00000
     97       9.9820      0.00000
     98      10.0960      0.00000
     99      10.4952      0.00000
    100      10.6711      0.00000
    101      10.9510      0.00000
    102      11.0809      0.00000
    103      11.4706      0.00000
    104      11.5746      0.00000
    105      11.8429      0.00000
    106      12.1173      0.00000
    107      12.2911      0.00000
    108      12.5479      0.00000
    109      12.5680      0.00000
    110      12.7108      0.00000
    111      12.8062      0.00000
    112      12.9189      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6339      1.00000
      2      -7.4765      1.00000
      3      -7.3632      1.00000
      4      -6.5566      1.00000
      5      -6.1112      1.00000
      6      -6.0834      1.00000
      7      -5.7225      1.00000
      8      -5.6384      1.00000
      9      -5.5854      1.00000
     10      -5.5317      1.00000
     11      -5.4240      1.00000
     12      -5.3872      1.00000
     13      -5.0915      1.00000
     14      -5.0271      1.00000
     15      -4.9035      1.00000
     16      -4.7611      1.00000
     17      -4.6777      1.00000
     18      -4.6569      1.00000
     19      -4.4365      1.00000
     20      -4.3338      1.00000
     21      -4.2498      1.00000
     22      -4.2171      1.00000
     23      -4.1426      1.00000
     24      -4.1368      1.00000
     25      -3.8709      1.00000
     26      -3.7128      1.00000
     27      -3.6590      1.00000
     28      -3.5596      1.00000
     29      -3.4457      1.00000
     30      -3.3564      1.00000
     31      -3.3393      1.00000
     32      -3.2897      1.00000
     33      -3.1776      1.00000
     34      -3.0497      1.00000
     35      -3.0105      1.00000
     36      -2.9760      1.00000
     37      -2.9518      1.00000
     38      -2.9062      1.00000
     39      -2.8016      1.00000
     40      -2.6879      1.00000
     41      -2.6626      1.00000
     42      -2.5755      1.00000
     43      -2.5463      1.00000
     44      -2.1983      1.00000
     45      -2.1698      1.00000
     46      -2.0606      1.00000
     47      -1.8510      1.00000
     48      -1.8223      1.00000
     49      -1.7612      1.00000
     50      -1.7407      1.00000
     51      -1.6276      1.00000
     52      -1.5945      1.00000
     53      -1.5437      1.00000
     54      -1.4691      1.00000
     55      -1.4520      1.00000
     56      -1.2769      1.00000
     57      -0.9306      1.00000
     58      -0.8543      1.00000
     59      -0.8385      1.00000
     60      -0.7060      1.00000
     61      -0.5177      1.00000
     62      -0.4350      1.00000
     63      -0.1864      1.00000
     64      -0.1180      1.00000
     65      -0.0257      0.99948
     66       0.0783      0.63299
     67       0.1473      0.05336
     68       0.4587      0.00000
     69       1.5862      0.00000
     70       2.0351      0.00000
     71       2.1215      0.00000
     72       2.2035      0.00000
     73       3.0159      0.00000
     74       3.0456      0.00000
     75       4.5664      0.00000
     76       4.7554      0.00000
     77       4.8930      0.00000
     78       5.4987      0.00000
     79       6.3567      0.00000
     80       6.8499      0.00000
     81       7.2752      0.00000
     82       7.4411      0.00000
     83       7.4690      0.00000
     84       7.5549      0.00000
     85       7.7955      0.00000
     86       7.9461      0.00000
     87       7.9926      0.00000
     88       8.0091      0.00000
     89       8.3629      0.00000
     90       8.5201      0.00000
     91       9.1393      0.00000
     92       9.4104      0.00000
     93       9.5553      0.00000
     94       9.6675      0.00000
     95       9.7426      0.00000
     96       9.8925      0.00000
     97      10.0094      0.00000
     98      10.0596      0.00000
     99      10.4401      0.00000
    100      10.6276      0.00000
    101      10.9495      0.00000
    102      11.0615      0.00000
    103      11.3984      0.00000
    104      11.6261      0.00000
    105      11.9200      0.00000
    106      12.1448      0.00000
    107      12.3277      0.00000
    108      12.5098      0.00000
    109      12.7015      0.00000
    110      12.7271      0.00000
    111      12.7683      0.00000
    112      12.8349      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6341      1.00000
      2      -7.4693      1.00000
      3      -7.3648      1.00000
      4      -6.5736      1.00000
      5      -6.0990      1.00000
      6      -6.0711      1.00000
      7      -5.7303      1.00000
      8      -5.6554      1.00000
      9      -5.5551      1.00000
     10      -5.5397      1.00000
     11      -5.4449      1.00000
     12      -5.3673      1.00000
     13      -5.0749      1.00000
     14      -5.0194      1.00000
     15      -4.8917      1.00000
     16      -4.7752      1.00000
     17      -4.6826      1.00000
     18      -4.6615      1.00000
     19      -4.4124      1.00000
     20      -4.2805      1.00000
     21      -4.2700      1.00000
     22      -4.1999      1.00000
     23      -4.1436      1.00000
     24      -4.0840      1.00000
     25      -3.9498      1.00000
     26      -3.7788      1.00000
     27      -3.5905      1.00000
     28      -3.5566      1.00000
     29      -3.4874      1.00000
     30      -3.3790      1.00000
     31      -3.3271      1.00000
     32      -3.3087      1.00000
     33      -3.1831      1.00000
     34      -3.0571      1.00000
     35      -3.0130      1.00000
     36      -2.9979      1.00000
     37      -2.9486      1.00000
     38      -2.9191      1.00000
     39      -2.7973      1.00000
     40      -2.6794      1.00000
     41      -2.6594      1.00000
     42      -2.5992      1.00000
     43      -2.5712      1.00000
     44      -2.1980      1.00000
     45      -2.1764      1.00000
     46      -2.1626      1.00000
     47      -1.8533      1.00000
     48      -1.8039      1.00000
     49      -1.7526      1.00000
     50      -1.7439      1.00000
     51      -1.6398      1.00000
     52      -1.5929      1.00000
     53      -1.4705      1.00000
     54      -1.4629      1.00000
     55      -1.4398      1.00000
     56      -1.0609      1.00000
     57      -1.0286      1.00000
     58      -0.8779      1.00000
     59      -0.8373      1.00000
     60      -0.8253      1.00000
     61      -0.4729      1.00000
     62      -0.3415      1.00000
     63      -0.1895      1.00000
     64      -0.1519      1.00000
     65      -0.0282      0.99960
     66       0.0714      0.70329
     67       0.1525      0.03925
     68       0.4888      0.00000
     69       1.6172      0.00000
     70       2.0209      0.00000
     71       2.1081      0.00000
     72       2.1858      0.00000
     73       2.9896      0.00000
     74       3.0503      0.00000
     75       4.5710      0.00000
     76       4.6912      0.00000
     77       4.8970      0.00000
     78       5.4662      0.00000
     79       6.4408      0.00000
     80       6.7560      0.00000
     81       7.3737      0.00000
     82       7.4232      0.00000
     83       7.4591      0.00000
     84       7.5079      0.00000
     85       7.7290      0.00000
     86       7.9286      0.00000
     87       7.9924      0.00000
     88       8.0262      0.00000
     89       8.3564      0.00000
     90       8.6870      0.00000
     91       9.1398      0.00000
     92       9.3946      0.00000
     93       9.5878      0.00000
     94       9.7243      0.00000
     95       9.7674      0.00000
     96       9.8010      0.00000
     97       9.9921      0.00000
     98      10.2122      0.00000
     99      10.4861      0.00000
    100      10.6784      0.00000
    101      11.0204      0.00000
    102      11.1603      0.00000
    103      11.4716      0.00000
    104      11.6818      0.00000
    105      11.8639      0.00000
    106      12.0867      0.00000
    107      12.3919      0.00000
    108      12.4389      0.00000
    109      12.6104      0.00000
    110      12.7104      0.00000
    111      12.8308      0.00000
    112      12.9020      0.00000
 Fermi energy:         0.0903075250

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6222      1.00000
      2      -9.1995      1.00000
      3      -7.6027      1.00000
      4      -7.0357      1.00000
      5      -6.7238      1.00000
      6      -6.5230      1.00000
      7      -6.5026      1.00000
      8      -6.4194      1.00000
      9      -6.3586      1.00000
     10      -6.3534      1.00000
     11      -6.2325      1.00000
     12      -5.9145      1.00000
     13      -5.9079      1.00000
     14      -5.8469      1.00000
     15      -5.7572      1.00000
     16      -5.7427      1.00000
     17      -5.6285      1.00000
     18      -4.5221      1.00000
     19      -4.4988      1.00000
     20      -4.1356      1.00000
     21      -3.9685      1.00000
     22      -3.8863      1.00000
     23      -3.8154      1.00000
     24      -3.6814      1.00000
     25      -3.5078      1.00000
     26      -3.5033      1.00000
     27      -3.4545      1.00000
     28      -3.2917      1.00000
     29      -3.2761      1.00000
     30      -3.1762      1.00000
     31      -3.1682      1.00000
     32      -2.9461      1.00000
     33      -2.8962      1.00000
     34      -2.8406      1.00000
     35      -2.8316      1.00000
     36      -2.3629      1.00000
     37      -2.2703      1.00000
     38      -2.1865      1.00000
     39      -1.8430      1.00000
     40      -1.5362      1.00000
     41      -1.4158      1.00000
     42      -1.3477      1.00000
     43      -1.3402      1.00000
     44      -1.3305      1.00000
     45      -1.2600      1.00000
     46      -1.2214      1.00000
     47      -0.8707      1.00000
     48      -0.7494      1.00000
     49      -0.6719      1.00000
     50      -0.5424      1.00000
     51      -0.2693      1.00000
     52      -0.2363      1.00000
     53      -0.1710      1.00000
     54      -0.1248      1.00000
     55      -0.1052      1.00000
     56      -0.0175      0.99886
     57      -0.0105      0.99783
     58       0.2125      0.00027
     59       0.2178      0.00015
     60       0.2230      0.00009
     61       0.2895      0.00000
     62       0.3101      0.00000
     63       0.3124      0.00000
     64       0.4297      0.00000
     65       0.4820      0.00000
     66       0.4887      0.00000
     67       0.4942      0.00000
     68       0.9985      0.00000
     69       1.1378      0.00000
     70       1.2742      0.00000
     71       1.6075      0.00000
     72       2.7830      0.00000
     73       2.8210      0.00000
     74       2.8497      0.00000
     75       2.8531      0.00000
     76       2.8954      0.00000
     77       2.9004      0.00000
     78       5.2345      0.00000
     79       5.6650      0.00000
     80       5.8858      0.00000
     81       5.9358      0.00000
     82       6.0243      0.00000
     83       6.1079      0.00000
     84       6.1376      0.00000
     85       6.4810      0.00000
     86       6.5793      0.00000
     87       6.9453      0.00000
     88       6.9805      0.00000
     89       7.8200      0.00000
     90       7.9800      0.00000
     91       8.6382      0.00000
     92       9.2303      0.00000
     93       9.5391      0.00000
     94       9.8469      0.00000
     95      10.2492      0.00000
     96      10.7142      0.00000
     97      10.8822      0.00000
     98      10.9849      0.00000
     99      11.0632      0.00000
    100      11.0741      0.00000
    101      11.1271      0.00000
    102      11.1641      0.00000
    103      11.2673      0.00000
    104      11.4755      0.00000
    105      12.0135      0.00000
    106      12.0682      0.00000
    107      12.1171      0.00000
    108      12.2359      0.00000
    109      12.5083      0.00000
    110      12.5203      0.00000
    111      12.5908      0.00000
    112      12.7949      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6207      1.00000
      2      -7.4302      1.00000
      3      -7.3455      1.00000
      4      -6.5715      1.00000
      5      -6.0952      1.00000
      6      -5.9995      1.00000
      7      -5.6703      1.00000
      8      -5.5868      1.00000
      9      -5.5211      1.00000
     10      -5.4962      1.00000
     11      -5.3823      1.00000
     12      -5.3462      1.00000
     13      -4.9767      1.00000
     14      -4.9137      1.00000
     15      -4.7788      1.00000
     16      -4.6982      1.00000
     17      -4.6486      1.00000
     18      -4.6271      1.00000
     19      -4.3414      1.00000
     20      -4.2849      1.00000
     21      -4.1861      1.00000
     22      -4.1395      1.00000
     23      -4.1111      1.00000
     24      -4.0791      1.00000
     25      -3.8668      1.00000
     26      -3.6645      1.00000
     27      -3.5592      1.00000
     28      -3.5149      1.00000
     29      -3.4295      1.00000
     30      -3.3500      1.00000
     31      -3.3009      1.00000
     32      -3.2541      1.00000
     33      -3.1643      1.00000
     34      -3.0187      1.00000
     35      -2.9768      1.00000
     36      -2.9340      1.00000
     37      -2.8972      1.00000
     38      -2.8794      1.00000
     39      -2.7899      1.00000
     40      -2.6192      1.00000
     41      -2.5823      1.00000
     42      -2.4845      1.00000
     43      -2.4124      1.00000
     44      -2.1032      1.00000
     45      -2.0347      1.00000
     46      -1.9698      1.00000
     47      -1.8113      1.00000
     48      -1.7693      1.00000
     49      -1.7583      1.00000
     50      -1.6420      1.00000
     51      -1.5928      1.00000
     52      -1.5351      1.00000
     53      -1.4874      1.00000
     54      -1.4120      1.00000
     55      -1.4023      1.00000
     56      -1.2212      1.00000
     57      -0.8387      1.00000
     58      -0.7743      1.00000
     59      -0.7616      1.00000
     60      -0.6623      1.00000
     61      -0.4446      1.00000
     62      -0.3642      1.00000
     63      -0.1311      1.00000
     64      -0.0465      0.99995
     65       0.0583      0.81749
     66       0.1727      0.00990
     67       0.2514      0.00000
     68       0.5840      0.00000
     69       1.6433      0.00000
     70       2.1247      0.00000
     71       2.1968      0.00000
     72       2.2857      0.00000
     73       3.0477      0.00000
     74       3.0697      0.00000
     75       4.6424      0.00000
     76       4.7759      0.00000
     77       4.9369      0.00000
     78       5.4947      0.00000
     79       6.3527      0.00000
     80       6.8710      0.00000
     81       7.3135      0.00000
     82       7.4632      0.00000
     83       7.5571      0.00000
     84       7.5829      0.00000
     85       7.8231      0.00000
     86       7.9657      0.00000
     87       8.0179      0.00000
     88       8.0503      0.00000
     89       8.3410      0.00000
     90       8.6233      0.00000
     91       9.1908      0.00000
     92       9.4570      0.00000
     93       9.4868      0.00000
     94       9.6691      0.00000
     95       9.7504      0.00000
     96       9.8723      0.00000
     97      10.0061      0.00000
     98      10.1157      0.00000
     99      10.5080      0.00000
    100      10.7166      0.00000
    101      10.9734      0.00000
    102      11.1183      0.00000
    103      11.5012      0.00000
    104      11.5951      0.00000
    105      11.8732      0.00000
    106      12.1451      0.00000
    107      12.3192      0.00000
    108      12.5657      0.00000
    109      12.5905      0.00000
    110      12.7328      0.00000
    111      12.8360      0.00000
    112      12.9447      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6207      1.00000
      2      -7.4537      1.00000
      3      -7.3379      1.00000
      4      -6.5432      1.00000
      5      -6.0879      1.00000
      6      -6.0545      1.00000
      7      -5.6636      1.00000
      8      -5.5744      1.00000
      9      -5.5408      1.00000
     10      -5.4806      1.00000
     11      -5.3706      1.00000
     12      -5.3338      1.00000
     13      -5.0028      1.00000
     14      -4.9075      1.00000
     15      -4.8397      1.00000
     16      -4.7121      1.00000
     17      -4.6376      1.00000
     18      -4.6108      1.00000
     19      -4.3758      1.00000
     20      -4.3008      1.00000
     21      -4.1673      1.00000
     22      -4.1408      1.00000
     23      -4.1055      1.00000
     24      -4.0414      1.00000
     25      -3.8147      1.00000
     26      -3.6584      1.00000
     27      -3.6256      1.00000
     28      -3.5011      1.00000
     29      -3.4084      1.00000
     30      -3.3032      1.00000
     31      -3.2966      1.00000
     32      -3.2366      1.00000
     33      -3.1461      1.00000
     34      -3.0037      1.00000
     35      -2.9697      1.00000
     36      -2.9281      1.00000
     37      -2.9052      1.00000
     38      -2.8646      1.00000
     39      -2.7489      1.00000
     40      -2.6226      1.00000
     41      -2.6017      1.00000
     42      -2.5149      1.00000
     43      -2.4791      1.00000
     44      -2.0859      1.00000
     45      -2.0458      1.00000
     46      -1.9899      1.00000
     47      -1.7947      1.00000
     48      -1.7778      1.00000
     49      -1.7137      1.00000
     50      -1.6630      1.00000
     51      -1.5860      1.00000
     52      -1.5264      1.00000
     53      -1.5006      1.00000
     54      -1.4126      1.00000
     55      -1.3816      1.00000
     56      -1.2115      1.00000
     57      -0.8618      1.00000
     58      -0.7796      1.00000
     59      -0.7555      1.00000
     60      -0.6384      1.00000
     61      -0.4633      1.00000
     62      -0.3696      1.00000
     63      -0.1278      1.00000
     64      -0.0521      0.99997
     65       0.0644      0.76787
     66       0.2064      0.00051
     67       0.2501      0.00000
     68       0.5188      0.00000
     69       1.6389      0.00000
     70       2.1160      0.00000
     71       2.1955      0.00000
     72       2.2598      0.00000
     73       3.0433      0.00000
     74       3.0857      0.00000
     75       4.5922      0.00000
     76       4.7908      0.00000
     77       4.9350      0.00000
     78       5.5321      0.00000
     79       6.3715      0.00000
     80       6.8712      0.00000
     81       7.3140      0.00000
     82       7.4837      0.00000
     83       7.5084      0.00000
     84       7.5687      0.00000
     85       7.8196      0.00000
     86       7.9909      0.00000
     87       8.0169      0.00000
     88       8.0385      0.00000
     89       8.3934      0.00000
     90       8.5446      0.00000
     91       9.1659      0.00000
     92       9.4361      0.00000
     93       9.5821      0.00000
     94       9.6928      0.00000
     95       9.7657      0.00000
     96       9.9157      0.00000
     97      10.0326      0.00000
     98      10.0802      0.00000
     99      10.4566      0.00000
    100      10.6624      0.00000
    101      10.9668      0.00000
    102      11.1068      0.00000
    103      11.4308      0.00000
    104      11.6558      0.00000
    105      11.9425      0.00000
    106      12.1737      0.00000
    107      12.3498      0.00000
    108      12.5309      0.00000
    109      12.7241      0.00000
    110      12.7460      0.00000
    111      12.8000      0.00000
    112      12.8602      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6209      1.00000
      2      -7.4478      1.00000
      3      -7.3391      1.00000
      4      -6.5591      1.00000
      5      -6.0740      1.00000
      6      -6.0453      1.00000
      7      -5.6764      1.00000
      8      -5.5841      1.00000
      9      -5.5121      1.00000
     10      -5.4900      1.00000
     11      -5.3928      1.00000
     12      -5.3145      1.00000
     13      -4.9793      1.00000
     14      -4.9005      1.00000
     15      -4.8261      1.00000
     16      -4.7292      1.00000
     17      -4.6418      1.00000
     18      -4.6146      1.00000
     19      -4.3547      1.00000
     20      -4.2285      1.00000
     21      -4.2002      1.00000
     22      -4.1253      1.00000
     23      -4.0883      1.00000
     24      -4.0119      1.00000
     25      -3.8953      1.00000
     26      -3.7204      1.00000
     27      -3.5635      1.00000
     28      -3.5002      1.00000
     29      -3.4433      1.00000
     30      -3.3339      1.00000
     31      -3.2836      1.00000
     32      -3.2533      1.00000
     33      -3.1500      1.00000
     34      -3.0082      1.00000
     35      -2.9660      1.00000
     36      -2.9532      1.00000
     37      -2.9035      1.00000
     38      -2.8777      1.00000
     39      -2.7421      1.00000
     40      -2.6222      1.00000
     41      -2.6113      1.00000
     42      -2.5558      1.00000
     43      -2.4778      1.00000
     44      -2.1200      1.00000
     45      -2.0703      1.00000
     46      -2.0224      1.00000
     47      -1.7932      1.00000
     48      -1.7585      1.00000
     49      -1.7167      1.00000
     50      -1.6643      1.00000
     51      -1.5970      1.00000
     52      -1.5260      1.00000
     53      -1.4118      1.00000
     54      -1.4021      1.00000
     55      -1.3906      1.00000
     56      -1.0000      1.00000
     57      -0.9536      1.00000
     58      -0.8074      1.00000
     59      -0.7692      1.00000
     60      -0.7357      1.00000
     61      -0.4158      1.00000
     62      -0.2851      1.00000
     63      -0.1281      1.00000
     64      -0.0857      1.00000
     65       0.0618      0.78969
     66       0.1966      0.00132
     67       0.2522      0.00000
     68       0.5528      0.00000
     69       1.6693      0.00000
     70       2.0904      0.00000
     71       2.1863      0.00000
     72       2.2478      0.00000
     73       3.0173      0.00000
     74       3.0902      0.00000
     75       4.6024      0.00000
     76       4.7167      0.00000
     77       4.9386      0.00000
     78       5.5049      0.00000
     79       6.4580      0.00000
     80       6.7726      0.00000
     81       7.4102      0.00000
     82       7.4458      0.00000
     83       7.5026      0.00000
     84       7.5488      0.00000
     85       7.7495      0.00000
     86       7.9708      0.00000
     87       8.0172      0.00000
     88       8.0536      0.00000
     89       8.3867      0.00000
     90       8.7135      0.00000
     91       9.1715      0.00000
     92       9.4217      0.00000
     93       9.6113      0.00000
     94       9.7449      0.00000
     95       9.7887      0.00000
     96       9.8320      0.00000
     97      10.0143      0.00000
     98      10.2318      0.00000
     99      10.4993      0.00000
    100      10.7091      0.00000
    101      11.0621      0.00000
    102      11.2045      0.00000
    103      11.4890      0.00000
    104      11.7027      0.00000
    105      11.8898      0.00000
    106      12.1157      0.00000
    107      12.4122      0.00000
    108      12.4644      0.00000
    109      12.6314      0.00000
    110      12.7323      0.00000
    111      12.8635      0.00000
    112      12.9251      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.005  -0.007  -0.001  -6.792   0.005  -0.005
  0.005  -6.520   0.003  -0.002  -0.012   0.005  -6.622   0.003
 -0.005   0.003  -6.503   0.006  -0.003  -0.005   0.003  -6.605
 -0.007  -0.002   0.006  -6.521   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.693  -0.001  -0.012  -0.003
 -6.792   0.005  -0.005  -0.007  -0.001  -6.873   0.005  -0.005
  0.005  -6.622   0.003  -0.002  -0.012   0.005  -6.707   0.003
 -0.005   0.003  -6.605   0.006  -0.003  -0.005   0.003  -6.692
 -0.007  -0.002   0.006  -6.623   0.004  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.011  -0.003
 -0.001  -0.001  -0.059  -0.003  -0.001  -0.001  -0.001  -0.058
 -0.002  -0.002  -0.087  -0.004  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.006  -0.001  -0.006   0.000  -6.773   0.006  -0.001
  0.006  -6.503   0.003   0.001  -0.012   0.006  -6.606   0.003
 -0.001   0.003  -6.482   0.005  -0.001  -0.001   0.003  -6.585
 -0.006   0.001   0.005  -6.501   0.006  -0.006   0.001   0.005
  0.000  -0.012  -0.001   0.006  -6.676   0.000  -0.012  -0.001
 -6.773   0.006  -0.001  -0.006   0.000  -6.855   0.005  -0.001
  0.006  -6.606   0.003   0.001  -0.012   0.005  -6.692   0.002
 -0.001   0.003  -6.585   0.005  -0.001  -0.001   0.002  -6.672
 -0.006   0.001   0.005  -6.604   0.006  -0.006   0.001   0.005
  0.000  -0.012  -0.001   0.006  -6.774   0.000  -0.011  -0.001
 -0.000  -0.002  -0.059  -0.004  -0.000  -0.000  -0.002  -0.058
 -0.000  -0.003  -0.087  -0.006  -0.000  -0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.527   0.027  -0.107  -0.202  -0.020  -1.696  -0.020   0.071   0.020   0.013  -0.009   0.000   0.003   0.001  -0.055  -0.000
  0.027   4.610   0.067  -0.058  -0.225  -0.017  -2.676  -0.042   0.037   0.050   0.026  -0.011  -0.275  -0.002  -0.001   0.019
 -0.107   0.067   4.497   0.129  -0.064   0.075  -0.043  -2.943  -0.084   0.044   1.044  -0.174   0.008  -0.384   0.004   0.000
 -0.202  -0.058   0.129   4.540   0.016   0.035   0.037  -0.082  -2.630  -0.010   0.052  -0.020  -0.001  -0.010  -0.277   0.000
 -0.020  -0.225  -0.064   0.016   2.561   0.013   0.038   0.042  -0.013  -1.718  -0.003  -0.001  -0.057   0.000   0.001   0.003
 -1.696  -0.017   0.075   0.035   0.013   2.455   0.013  -0.051   0.098  -0.009   0.008  -0.002  -0.002  -0.001   0.054   0.000
 -0.020  -2.676  -0.043   0.037   0.038   0.013   2.628   0.027  -0.024   0.087  -0.013   0.004   0.264   0.001   0.001  -0.019
  0.071  -0.042  -2.943  -0.082   0.042  -0.051   0.027   3.169   0.054  -0.029  -0.834   0.082  -0.005   0.421  -0.003   0.000
  0.020   0.037  -0.084  -2.630  -0.013   0.098  -0.024   0.054   2.597   0.008  -0.028   0.007   0.001   0.006   0.266   0.000
  0.013   0.050   0.044  -0.010  -1.718  -0.009   0.087  -0.029   0.008   2.469   0.003  -0.000   0.055  -0.001  -0.001  -0.003
 -0.009   0.026   1.044   0.052  -0.003   0.008  -0.013  -0.834  -0.028   0.003   2.412  -0.500   0.001   0.191  -0.000   0.000
  0.000  -0.011  -0.174  -0.020  -0.001  -0.002   0.004   0.082   0.007  -0.000  -0.500   0.126   0.000  -0.074   0.000  -0.000
  0.003  -0.275   0.008  -0.001  -0.057  -0.002   0.264  -0.005   0.001   0.055   0.001   0.000   0.256  -0.000  -0.002  -0.014
  0.001  -0.002  -0.384  -0.010   0.000  -0.001   0.001   0.421   0.006  -0.001   0.191  -0.074  -0.000   0.159   0.001   0.000
 -0.055  -0.001   0.004  -0.277   0.001   0.054   0.001  -0.003   0.266  -0.001  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.168   0.027   0.089   0.042   0.051  -0.105  -0.017  -0.056  -0.025  -0.035   0.010  -0.003  -0.001  -0.003  -0.002   0.000
  0.027   0.086  -0.012   0.055   0.001  -0.018  -0.049   0.008  -0.035  -0.000  -0.005  -0.001   0.002   0.003  -0.001   0.000
  0.089  -0.012   0.155  -0.005   0.043  -0.061   0.008  -0.089   0.003  -0.030   0.019   0.002  -0.002  -0.009  -0.003   0.000
  0.042   0.055  -0.005   0.147   0.035  -0.028  -0.035   0.004  -0.088  -0.024  -0.006  -0.002  -0.001   0.004   0.000   0.000
  0.051   0.001   0.043   0.035   0.106  -0.035  -0.000  -0.027  -0.022  -0.064   0.004  -0.002   0.000  -0.001  -0.001   0.000
 -0.105  -0.018  -0.061  -0.028  -0.035   0.060   0.011   0.037   0.016   0.024  -0.007   0.002   0.001   0.002   0.001  -0.000
 -0.017  -0.049   0.008  -0.035  -0.000   0.011   0.023  -0.005   0.022  -0.000   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.056   0.008  -0.089   0.004  -0.027   0.037  -0.005   0.045  -0.002   0.018  -0.012  -0.001   0.001   0.004   0.002  -0.000
 -0.025  -0.035   0.003  -0.088  -0.022   0.016   0.022  -0.002   0.048   0.014   0.003   0.001   0.000  -0.003  -0.001  -0.000
 -0.035  -0.000  -0.030  -0.024  -0.064   0.024  -0.000   0.018   0.014   0.032  -0.003   0.001  -0.000   0.001   0.001  -0.000
  0.010  -0.005   0.019  -0.006   0.004  -0.007   0.003  -0.012   0.003  -0.003  -0.006   0.004  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.002  -0.002  -0.002   0.002   0.001  -0.001   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.002  -0.002  -0.001   0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.000
 -0.003   0.003  -0.009   0.004  -0.001   0.002  -0.002   0.004  -0.003   0.001  -0.003   0.000   0.000  -0.000  -0.000  -0.000
 -0.002  -0.001  -0.003   0.000  -0.001   0.001   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.066        -0.055
    CHARGE:  cpu time      0.4037: real time      0.4038
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7955: real time      2.7958
    STRESS:  cpu time      4.6852: real time      4.6857
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35913.57846 35837.35910-42591.78549    -2.20813    -0.15308     9.32994
  Hartree 37914.46459 37899.16710-37178.26553    -0.60866    -0.09459    -3.38561
  E(xc)    -563.08245  -563.43305  -568.95961    -0.03620    -0.00682     0.06482
  Local  -76043.56446-75974.63425 77441.39539     1.91935     0.12035    -1.15463
  n-local    20.87556    20.75707    22.15648    -0.25589     0.00455    -0.49040
  augment   623.52773   625.22288   664.64873     0.45142     0.05070     0.27489
  Kinetic  1845.01554  1867.11282  1950.53609     0.93763     0.10628    -4.55205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.06235   -17.32567    10.84872     0.19952     0.02739     0.08696
  in kB     -52.97108   -50.81062    31.81582     0.58514     0.08031     0.25504
  external pressure =      -23.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.213E-01 -.434E-01 0.188E+04   -.250E-01 0.329E-01 -.188E+04   0.262E-01 0.625E-02 -.114E+01   -.124E-03 0.609E-04 -.418E-03
   0.233E-02 -.210E-01 0.188E+04   0.314E-01 -.350E-01 -.188E+04   -.212E-01 0.398E-01 -.117E+01   0.126E-03 0.662E-04 -.425E-03
   -.192E-02 0.352E-01 0.188E+04   -.555E-01 0.177E-01 -.188E+04   0.414E-01 -.325E-01 -.120E+01   0.363E-05 0.106E-04 -.517E-03
   -.109E+00 0.469E-02 0.188E+04   0.513E-01 -.155E-01 -.188E+04   0.469E-01 0.942E-02 -.234E+01   -.413E-05 -.133E-03 -.394E-03
   0.152E+01 0.286E+00 0.123E+03   -.153E+01 -.675E+00 -.123E+03   0.197E-01 0.396E+00 0.669E+00   -.276E-05 -.336E-04 -.125E-02
   -.103E+01 -.300E+00 0.122E+03   0.105E+01 0.292E+00 -.122E+03   -.857E-02 0.210E-01 0.769E+00   0.136E-04 -.271E-04 -.130E-02
   -.132E+01 -.127E+01 0.121E+03   0.154E+01 0.142E+01 -.121E+03   -.226E+00 -.160E+00 0.635E+00   0.457E-05 0.318E-04 -.122E-02
   -.143E+00 0.133E+01 0.126E+03   -.284E+00 -.109E+01 -.125E+03   0.429E+00 -.263E+00 0.553E+00   -.143E-04 0.327E-04 -.124E-02
   0.228E+01 0.199E+00 -.149E+04   -.203E+01 -.195E+00 0.149E+04   -.882E+00 -.391E-01 -.140E+01   0.676E-04 0.124E-03 -.922E-03
   -.906E+01 -.224E+01 -.162E+04   0.886E+01 0.214E+01 0.162E+04   0.419E+00 0.120E+00 0.907E+00   -.797E-04 0.320E-05 -.465E-03
   -.324E+01 -.342E+01 -.162E+04   0.311E+01 0.337E+01 0.162E+04   0.311E+00 0.797E-01 0.118E+01   -.142E-03 -.966E-04 -.583E-03
   0.694E+00 0.530E+01 -.162E+04   -.678E+00 -.516E+01 0.162E+04   0.143E+00 -.185E+00 0.121E+01   0.717E-04 -.404E-04 -.600E-03
   0.499E+02 0.118E+00 -.139E+04   -.883E+02 -.134E+00 0.139E+04   0.389E+02 0.272E-01 -.694E+01   0.513E-05 0.262E-05 0.700E-03
   -.718E+02 -.146E-01 -.254E+03   0.783E+02 0.151E-01 0.257E+03   -.696E+01 -.107E-02 -.335E+01   0.269E-04 0.499E-06 0.102E-03
 -----------------------------------------------------------------------------------------------
   -.323E+02 -.203E-01 0.116E+02   -.142E-13 -.189E-14 0.682E-12   0.323E+02 0.203E-01 -.116E+02   -.479E-04 0.193E-05 -.853E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.020238     -0.004158     -0.903743
      4.15779      0.80017      8.00000         0.012721     -0.016047     -0.920060
      2.77186      3.20067      8.00000        -0.016024      0.020428     -0.953031
      5.54372      3.20067      8.00000        -0.010474     -0.001532     -1.560996
      5.54372      1.60033     10.26321         0.003612      0.007345      0.891356
      2.77186      1.60033     10.26321         0.013130      0.012104      0.743277
      6.92965      4.00083     10.26321        -0.006251     -0.004815      0.860370
      4.15779      4.00083     10.26321         0.002330     -0.014911      0.898761
      0.06481      0.00174     12.66648        -0.629815     -0.034907      0.804712
      5.55353      4.79710     12.62195         0.218929      0.027270      0.178568
      6.93067      2.40593     12.62294         0.181900      0.035697      0.187779
      4.16236      2.39749     12.62657         0.158995     -0.037525      0.206326
      5.37475      0.00004     14.67319         0.582266      0.011602     -0.090376
      0.73626      0.00014     15.08044        -0.491079     -0.000552     -0.342944
 -----------------------------------------------------------------------------------
    total drift:                               -0.000059      0.000040      0.000236


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.20789387 eV

  energy  without entropy=      -80.18163121  energy(sigma->0) =      -80.19476254
 d Force = 0.8739636E-02[ 0.827E-02, 0.921E-02]  d Energy = 0.8726960E-02 0.127E-04
 d Force = 0.2631069E+02[ 0.263E+02, 0.263E+02]  d Ewald  = 0.2631069E+02 0.319E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0428: real time      3.0432


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.008727  1 .order   -0.008740   -0.009206   -0.008274
  (g-gl).g = 0.155E+00      g.g   = 0.653E-01  gl.gl    = 0.123E+01
 g(Force)  = 0.653E-01   g(Stress)= 0.000E+00 ortho     =-0.138E-01
 gamma     =   0.12623
 trial     =   0.14478
 opt step  =   0.57914  (harmonic =   1.42977) maximal distance =0.02676368
 next E    =   -80.244621   (d E  =  -0.04545)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2972: real time      0.2975
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3363: real time      0.3363
     LOOP+:  cpu time    104.5632: real time    104.5841


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9174: real time      2.9176
     EDDAV:  cpu time      2.2685: real time      2.2688
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      5.7311: real time      5.7320

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1587903E-01  (-0.3979026E+00)
 number of electron     127.0000014 magnetization       1.3017608
 augmentation part       37.9270056 magnetization       0.7003756

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019313 electrons x Angstroem
 Tr[quadrupol]      -638.517704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000062 eV
 added-field ion interaction         -0.230826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43634E-01    rms(broyden)= 0.43601E-01
  rms(prec ) = 0.44483E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89177903
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38556.87110212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.14737775
  PAW double counting   =     11090.99939975   -10785.11707046
  entropy T*S    EENTRO =        -0.02634314
  eigenvalues    EBANDS =      -441.77763460
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22377330 eV

  energy without entropy =      -80.19743016  energy(sigma->0) =      -80.21060173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      2.9074: real time      2.9078
     EDDAV:  cpu time      2.3913: real time      2.3916
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3330
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.8465: real time      5.8474

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.5039681E-02  (-0.5869436E-02)
 number of electron     127.0000015 magnetization       1.3009694
 augmentation part       37.9239221 magnetization       0.6782207

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019229 electrons x Angstroem
 Tr[quadrupol]      -638.517186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000061 eV
 added-field ion interaction         -0.229829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36265E-01    rms(broyden)= 0.36258E-01
  rms(prec ) = 0.37867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5277
  0.5277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89277672
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38556.75382928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.13770877
  PAW double counting   =     11086.74202020   -10780.82115643
  entropy T*S    EENTRO =        -0.02650471
  eigenvalues    EBANDS =      -441.92964874
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22881298 eV

  energy without entropy =      -80.20230827  energy(sigma->0) =      -80.21556063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.9043: real time      2.9047
     EDDAV:  cpu time      2.3572: real time      2.3575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3313: real time      0.3313
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.8084: real time      5.8091

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2785696E-03  (-0.3202985E-03)
 number of electron     127.0000014 magnetization       1.2957031
 augmentation part       37.9253339 magnetization       0.7016612

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017093 electrons x Angstroem
 Tr[quadrupol]      -638.526196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000048 eV
 added-field ion interaction         -0.204298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31246E-01    rms(broyden)= 0.31245E-01
  rms(prec ) = 0.33208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  1.1159  0.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91831980
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.08013770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.14437207
  PAW double counting   =     11085.79631287   -10779.87110260
  entropy T*S    EENTRO =        -0.02602903
  eigenvalues    EBANDS =      -441.64009030
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22853441 eV

  energy without entropy =      -80.20250538  energy(sigma->0) =      -80.21551990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0877
    SETDIJ:  cpu time      2.9041: real time      2.9050
     EDDAV:  cpu time      2.4202: real time      2.4205
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3530: real time      0.3530
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.8698: real time      5.8713

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2873061E-03  (-0.1956982E-03)
 number of electron     127.0000015 magnetization       1.2904334
 augmentation part       37.9248354 magnetization       0.6791369

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022963 electrons x Angstroem
 Tr[quadrupol]      -638.520659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000087 eV
 added-field ion interaction         -0.274457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20841E-01    rms(broyden)= 0.20840E-01
  rms(prec ) = 0.26715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8904
  1.8496  0.5336  0.2881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.84812218
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.10719333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15065791
  PAW double counting   =     11084.56335328   -10778.62934494
  entropy T*S    EENTRO =        -0.02621958
  eigenvalues    EBANDS =      -441.55744311
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22824711 eV

  energy without entropy =      -80.20202752  energy(sigma->0) =      -80.21513732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1192: real time      0.1194
    SETDIJ:  cpu time      2.9018: real time      2.9023
     EDDAV:  cpu time      2.3506: real time      2.3510
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3330
    MIXING:  cpu time      0.1048: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time      5.8103: real time      5.8113

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.5198412E-03  (-0.3961715E-03)
 number of electron     127.0000014 magnetization       1.2868580
 augmentation part       37.9267361 magnetization       0.6761889

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.012833 electrons x Angstroem
 Tr[quadrupol]      -638.522134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction         -0.153387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29071E-01    rms(broyden)= 0.29071E-01
  rms(prec ) = 0.40095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8671
  2.2400  0.7420  0.3063  0.1800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.96925279
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.07666028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15192869
  PAW double counting   =     11083.21475286   -10777.26940804
  entropy T*S    EENTRO =        -0.02661514
  eigenvalues    EBANDS =      -441.72183831
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22876695 eV

  energy without entropy =      -80.20215181  energy(sigma->0) =      -80.21545938


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1126
    SETDIJ:  cpu time      2.9092: real time      2.9097
     EDDAV:  cpu time      2.3475: real time      2.3479
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3540: real time      0.3541
    MIXING:  cpu time      0.1092: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time      5.8332: real time      5.8343

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1145073E-02  (-0.1791467E-03)
 number of electron     127.0000015 magnetization       1.2838016
 augmentation part       37.9238606 magnetization       0.6774094

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019381 electrons x Angstroem
 Tr[quadrupol]      -638.525521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000062 eV
 added-field ion interaction         -0.231640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61876E-02    rms(broyden)= 0.61873E-02
  rms(prec ) = 0.67774E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8694
  2.5113  0.7673  0.5773  0.3175  0.1735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.89096415
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.25680941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15073515
  PAW double counting   =     11082.62475705   -10776.67039021
  entropy T*S    EENTRO =        -0.02616156
  eigenvalues    EBANDS =      -441.47053753
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22762188 eV

  energy without entropy =      -80.20146032  energy(sigma->0) =      -80.21454110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1163: real time      0.1164
    SETDIJ:  cpu time      2.9181: real time      2.9188
     EDDAV:  cpu time      2.4180: real time      2.4185
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3364: real time      0.3366
    MIXING:  cpu time      0.1108: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time      5.9004: real time      5.9019

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2801197E-04  (-0.1122051E-04)
 number of electron     127.0000015 magnetization       1.2821142
 augmentation part       37.9243155 magnetization       0.6744206

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019921 electrons x Angstroem
 Tr[quadrupol]      -638.520932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000066 eV
 added-field ion interaction         -0.238092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39027E-02    rms(broyden)= 0.39026E-02
  rms(prec ) = 0.44060E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8336
  2.4987  0.7602  0.7602  0.4990  0.3073  0.1760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.88450927
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.16216349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15155740
  PAW double counting   =     11082.16516107   -10776.20955259
  entropy T*S    EENTRO =        -0.02625815
  eigenvalues    EBANDS =      -441.56072389
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22764989 eV

  energy without entropy =      -80.20139174  energy(sigma->0) =      -80.21452081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1130
    SETDIJ:  cpu time      2.9127: real time      2.9134
     EDDAV:  cpu time      2.3754: real time      2.3758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3377: real time      0.3379
    MIXING:  cpu time      0.1087: real time      0.1087
    --------------------------------------------
      LOOP:  cpu time      5.8483: real time      5.8497

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.9812841E-04  (-0.3778764E-05)
 number of electron     127.0000015 magnetization       1.2795229
 augmentation part       37.9245551 magnetization       0.6739218

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019907 electrons x Angstroem
 Tr[quadrupol]      -638.518461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000066 eV
 added-field ion interaction         -0.237931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27237E-02    rms(broyden)= 0.27236E-02
  rms(prec ) = 0.29087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8660
  2.4448  1.0922  1.0922  0.5695  0.1758  0.3070  0.3805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.88466987
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.09805259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15145000
  PAW double counting   =     11082.16671668   -10776.21164606
  entropy T*S    EENTRO =        -0.02622121
  eigenvalues    EBANDS =      -441.62448519
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22774802 eV

  energy without entropy =      -80.20152681  energy(sigma->0) =      -80.21463741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1198: real time      0.1199
    SETDIJ:  cpu time      2.9059: real time      2.9072
     EDDAV:  cpu time      2.4277: real time      2.4281
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3484: real time      0.3486
    MIXING:  cpu time      0.1104: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time      5.9129: real time      5.9150

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1215453E-03  (-0.2612118E-05)
 number of electron     127.0000015 magnetization       1.2770978
 augmentation part       37.9246246 magnetization       0.6722359

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019766 electrons x Angstroem
 Tr[quadrupol]      -638.516794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000065 eV
 added-field ion interaction         -0.236240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20269E-02    rms(broyden)= 0.20269E-02
  rms(prec ) = 0.22654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8773
  2.4980  1.2471  1.2471  0.5958  0.5958  0.1756  0.3088  0.3498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.88636187
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.05483695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15067540
  PAW double counting   =     11082.19431893   -10776.23937665
  entropy T*S    EENTRO =        -0.02623684
  eigenvalues    EBANDS =      -441.66859581
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22786956 eV

  energy without entropy =      -80.20163272  energy(sigma->0) =      -80.21475114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1138: real time      0.1139
    SETDIJ:  cpu time      2.9441: real time      2.9448
     EDDAV:  cpu time      2.4938: real time      2.4944
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3502: real time      0.3505
    MIXING:  cpu time      0.1125: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      6.0152: real time      6.0169

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.9071083E-04  (-0.7882550E-06)
 number of electron     127.0000015 magnetization       1.2742114
 augmentation part       37.9245873 magnetization       0.6695575

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019981 electrons x Angstroem
 Tr[quadrupol]      -638.515656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000066 eV
 added-field ion interaction         -0.238816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14093E-02    rms(broyden)= 0.14093E-02
  rms(prec ) = 0.15759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8891
  2.5278  1.3195  1.3195  0.9326  0.5960  0.1756  0.4815  0.3079  0.3416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.88378406
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.03747754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15023586
  PAW double counting   =     11082.17141742   -10776.21622791
  entropy T*S    EENTRO =        -0.02622538
  eigenvalues    EBANDS =      -441.68328726
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22796027 eV

  energy without entropy =      -80.20173489  energy(sigma->0) =      -80.21484758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9326: real time      2.9331
     EDDAV:  cpu time      2.0473: real time      2.0478
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1139: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time      5.5399: real time      5.5409

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1052091E-03  (-0.3465087E-06)
 number of electron     127.0000015 magnetization       1.2713964
 augmentation part       37.9245537 magnetization       0.6672234

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.020418 electrons x Angstroem
 Tr[quadrupol]      -638.514230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000069 eV
 added-field ion interaction         -0.244040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11098E-02    rms(broyden)= 0.11098E-02
  rms(prec ) = 0.12091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8902
  2.5297  1.7367  1.0886  1.0886  0.6479  0.5560  0.1757  0.4321  0.3083  0.3388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.87855790
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.02312256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15021317
  PAW double counting   =     11082.15795514   -10776.20281121
  entropy T*S    EENTRO =        -0.02621150
  eigenvalues    EBANDS =      -441.69246692
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22806548 eV

  energy without entropy =      -80.20185398  energy(sigma->0) =      -80.21495973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9029: real time      2.9036
     EDDAV:  cpu time      2.0130: real time      2.0134
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3330
    MIXING:  cpu time      0.1160: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time      5.4775: real time      5.4789

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.9597313E-04  (-0.1398283E-06)
 number of electron     127.0000015 magnetization       1.2656322
 augmentation part       37.9245410 magnetization       0.6618107

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.020601 electrons x Angstroem
 Tr[quadrupol]      -638.513086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000070 eV
 added-field ion interaction         -0.246225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10251E-02    rms(broyden)= 0.10251E-02
  rms(prec ) = 0.11290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0140
  3.2274  2.2433  1.2664  1.2664  0.7987  0.5561  0.5561  0.1756  0.4135  0.3076
  0.3425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.87637125
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38557.01233445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.15010305
  PAW double counting   =     11082.16866396   -10776.21365336
  entropy T*S    EENTRO =        -0.02621266
  eigenvalues    EBANDS =      -441.70091973
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22816145 eV

  energy without entropy =      -80.20194880  energy(sigma->0) =      -80.21505513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1108
    SETDIJ:  cpu time      2.9048: real time      2.9054
     EDDAV:  cpu time      2.0114: real time      2.0117
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3342: real time      0.3342
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      5.4798: real time      5.4808

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1805747E-03  (-0.1152115E-06)
 number of electron     127.0000015 magnetization       1.2618291
 augmentation part       37.9245482 magnetization       0.6591914

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.020947 electrons x Angstroem
 Tr[quadrupol]      -638.510480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000073 eV
 added-field ion interaction         -0.250363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68261E-03    rms(broyden)= 0.68260E-03
  rms(prec ) = 0.72756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1470
  4.8648  2.4431  1.3236  1.3236  0.8204  0.6485  0.6485  0.1756  0.4913  0.3079
  0.3381  0.3784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.87223055
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38556.98201227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.14984972
  PAW double counting   =     11082.16210391   -10776.20712626
  entropy T*S    EENTRO =        -0.02619598
  eigenvalues    EBANDS =      -441.72701219
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22834203 eV

  energy without entropy =      -80.20214605  energy(sigma->0) =      -80.21524404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9040: real time      2.9045
     EDDAV:  cpu time      2.0192: real time      2.0201
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3320
    MIXING:  cpu time      0.1197: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      5.4880: real time      5.4896

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9818900E-04  (-0.7867837E-07)
 number of electron     127.0000015 magnetization       1.2584083
 augmentation part       37.9245531 magnetization       0.6561995

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021171 electrons x Angstroem
 Tr[quadrupol]      -638.508705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000074 eV
 added-field ion interaction         -0.253033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38767E-03    rms(broyden)= 0.38767E-03
  rms(prec ) = 0.39771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3390
  7.3587  2.4548  1.5257  1.1207  1.1207  0.9927  0.1756  0.5798  0.5798  0.4810
  0.3079  0.3708  0.3386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.86955927
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38556.95893325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.14961584
  PAW double counting   =     11082.15640151   -10776.20145751
  entropy T*S    EENTRO =        -0.02620168
  eigenvalues    EBANDS =      -441.74724489
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22844022 eV

  energy without entropy =      -80.20223854  energy(sigma->0) =      -80.21533938


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9018: real time      2.9022
     EDDAV:  cpu time      2.0158: real time      2.0161
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      5.4851: real time      5.4859

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.5638010E-04  (-0.7682009E-07)
 number of electron     127.0000015 magnetization       1.2577443
 augmentation part       37.9245686 magnetization       0.6559360

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021412 electrons x Angstroem
 Tr[quadrupol]      -638.507028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000076 eV
 added-field ion interaction         -0.255923 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23825E-03    rms(broyden)= 0.23825E-03
  rms(prec ) = 0.25503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3861
  8.5685  2.4812  1.6533  1.1797  1.1797  1.0406  0.6085  0.6085  0.1756  0.4977
  0.3078  0.3383  0.3826  0.3826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.86666794
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38556.93794768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.14948794
  PAW double counting   =     11082.14323992   -10776.18827535
  entropy T*S    EENTRO =        -0.02619468
  eigenvalues    EBANDS =      -441.76529517
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22849660 eV

  energy without entropy =      -80.20230192  energy(sigma->0) =      -80.21539926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1113
    SETDIJ:  cpu time      2.9286: real time      2.9291
     EDDAV:  cpu time      1.9822: real time      1.9826
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3495: real time      0.3496
    MIXING:  cpu time      0.1265: real time      0.1266
    --------------------------------------------
      LOOP:  cpu time      5.4988: real time      5.5000

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1887041E-05  (-0.1623429E-07)
 number of electron     127.0000015 magnetization       1.2576342
 augmentation part       37.9245698 magnetization       0.6560378

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021465 electrons x Angstroem
 Tr[quadrupol]      -638.506678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000076 eV
 added-field ion interaction         -0.256555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12177E-03    rms(broyden)= 0.12177E-03
  rms(prec ) = 0.13124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3637
  8.8777  2.5297  1.5077  1.5077  1.0805  1.0805  0.6707  0.6707  0.1756  0.5001
  0.4594  0.3078  0.4029  0.3379  0.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.86603511
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38556.93426097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.14948795
  PAW double counting   =     11082.14368431   -10776.18870522
  entropy T*S    EENTRO =        -0.02619172
  eigenvalues    EBANDS =      -441.76836467
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22849471 eV

  energy without entropy =      -80.20230299  energy(sigma->0) =      -80.21539885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.9287: real time      2.9293
     EDDAV:  cpu time      1.9204: real time      1.9210
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9638: real time      4.9650

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.2960296E-06  (-0.2928381E-08)
 number of electron     127.0000015 magnetization       1.2576342
 augmentation part       37.9245698 magnetization       0.6560378

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021474 electrons x Angstroem
 Tr[quadrupol]      -638.506624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000076 eV
 added-field ion interaction         -0.256661 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.86592954
  Ewald energy   TEWEN  =     29080.31184765
  -Hartree energ DENC   =    -38556.93455363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.14948757
  PAW double counting   =     11082.14882275   -10776.19383741
  entropy T*S    EENTRO =        -0.02619289
  eigenvalues    EBANDS =      -441.76797083
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22849441 eV

  energy without entropy =      -80.20230153  energy(sigma->0) =      -80.21539797


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7392       2 -73.7207       3 -73.7329       4 -73.7583       5 -74.1033
       6 -73.9286       7 -74.0928       8 -74.1064       9 -74.6211      10 -73.6486
      11 -73.6392      12 -73.6418      13 -75.1491      14 -38.8056
 
 
 
 E-fermi :   0.0905     XC(G=0):  -5.6130     alpha+bet : -5.6932

 val. band max:        0.0798166373   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.1459879713   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0661713339
 Fermi energy:         0.0904989324

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7045      1.00000
      2      -9.2021      1.00000
      3      -7.6019      1.00000
      4      -7.0779      1.00000
      5      -6.7765      1.00000
      6      -6.6033      1.00000
      7      -6.5899      1.00000
      8      -6.4816      1.00000
      9      -6.3794      1.00000
     10      -6.3746      1.00000
     11      -6.2836      1.00000
     12      -5.9279      1.00000
     13      -5.9209      1.00000
     14      -5.8609      1.00000
     15      -5.8053      1.00000
     16      -5.7919      1.00000
     17      -5.6792      1.00000
     18      -4.5775      1.00000
     19      -4.5280      1.00000
     20      -4.1547      1.00000
     21      -4.0141      1.00000
     22      -3.9550      1.00000
     23      -3.8831      1.00000
     24      -3.7665      1.00000
     25      -3.6376      1.00000
     26      -3.6353      1.00000
     27      -3.5360      1.00000
     28      -3.3370      1.00000
     29      -3.3267      1.00000
     30      -3.2061      1.00000
     31      -3.1979      1.00000
     32      -2.9735      1.00000
     33      -2.9600      1.00000
     34      -2.9034      1.00000
     35      -2.8795      1.00000
     36      -2.4041      1.00000
     37      -2.2838      1.00000
     38      -2.2214      1.00000
     39      -1.9012      1.00000
     40      -1.5688      1.00000
     41      -1.4572      1.00000
     42      -1.4150      1.00000
     43      -1.4050      1.00000
     44      -1.3639      1.00000
     45      -1.3385      1.00000
     46      -1.3028      1.00000
     47      -0.9223      1.00000
     48      -0.7823      1.00000
     49      -0.6998      1.00000
     50      -0.5944      1.00000
     51      -0.3477      1.00000
     52      -0.3126      1.00000
     53      -0.2363      1.00000
     54      -0.1820      1.00000
     55      -0.1654      1.00000
     56      -0.0968      1.00000
     57      -0.0900      1.00000
     58       0.0548      0.84362
     59       0.0772      0.64697
     60       0.0798      0.61873
     61       0.2341      0.00002
     62       0.2528      0.00000
     63       0.2559      0.00000
     64       0.3930      0.00000
     65       0.3969      0.00000
     66       0.3986      0.00000
     67       0.4603      0.00000
     68       0.9846      0.00000
     69       1.1353      0.00000
     70       1.2721      0.00000
     71       1.6120      0.00000
     72       2.7380      0.00000
     73       2.7799      0.00000
     74       2.8001      0.00000
     75       2.8094      0.00000
     76       2.8326      0.00000
     77       2.8608      0.00000
     78       5.2275      0.00000
     79       5.6286      0.00000
     80       5.8587      0.00000
     81       5.9045      0.00000
     82       5.9646      0.00000
     83       6.0813      0.00000
     84       6.1133      0.00000
     85       6.4420      0.00000
     86       6.5078      0.00000
     87       6.8693      0.00000
     88       6.9102      0.00000
     89       7.7793      0.00000
     90       7.9439      0.00000
     91       8.5881      0.00000
     92       9.2051      0.00000
     93       9.5058      0.00000
     94       9.8290      0.00000
     95      10.2114      0.00000
     96      10.6758      0.00000
     97      10.8472      0.00000
     98      10.9446      0.00000
     99      11.0449      0.00000
    100      11.0581      0.00000
    101      11.1089      0.00000
    102      11.1533      0.00000
    103      11.2475      0.00000
    104      11.4780      0.00000
    105      11.9812      0.00000
    106      12.0472      0.00000
    107      12.0972      0.00000
    108      12.2222      0.00000
    109      12.4621      0.00000
    110      12.4763      0.00000
    111      12.5460      0.00000
    112      12.7581      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7030      1.00000
      2      -7.4346      1.00000
      3      -7.3555      1.00000
      4      -6.6116      1.00000
      5      -6.1046      1.00000
      6      -6.0230      1.00000
      7      -5.7146      1.00000
      8      -5.6546      1.00000
      9      -5.5431      1.00000
     10      -5.5354      1.00000
     11      -5.4156      1.00000
     12      -5.3780      1.00000
     13      -5.0650      1.00000
     14      -5.0229      1.00000
     15      -4.8389      1.00000
     16      -4.7352      1.00000
     17      -4.6739      1.00000
     18      -4.6633      1.00000
     19      -4.3942      1.00000
     20      -4.3169      1.00000
     21      -4.2433      1.00000
     22      -4.1899      1.00000
     23      -4.1714      1.00000
     24      -4.1461      1.00000
     25      -3.9367      1.00000
     26      -3.7167      1.00000
     27      -3.6099      1.00000
     28      -3.5582      1.00000
     29      -3.4738      1.00000
     30      -3.3876      1.00000
     31      -3.3440      1.00000
     32      -3.2992      1.00000
     33      -3.1982      1.00000
     34      -3.0606      1.00000
     35      -3.0173      1.00000
     36      -2.9770      1.00000
     37      -2.9367      1.00000
     38      -2.9153      1.00000
     39      -2.8351      1.00000
     40      -2.6650      1.00000
     41      -2.6418      1.00000
     42      -2.5582      1.00000
     43      -2.4493      1.00000
     44      -2.1989      1.00000
     45      -2.1630      1.00000
     46      -2.0476      1.00000
     47      -1.8596      1.00000
     48      -1.8293      1.00000
     49      -1.7744      1.00000
     50      -1.7195      1.00000
     51      -1.6335      1.00000
     52      -1.5878      1.00000
     53      -1.5324      1.00000
     54      -1.4684      1.00000
     55      -1.4614      1.00000
     56      -1.2860      1.00000
     57      -0.8997      1.00000
     58      -0.8546      1.00000
     59      -0.8282      1.00000
     60      -0.7310      1.00000
     61      -0.5021      1.00000
     62      -0.4366      1.00000
     63      -0.1936      1.00000
     64      -0.1102      1.00000
     65      -0.0288      0.99963
     66       0.0410      0.91913
     67       0.1552      0.03366
     68       0.5209      0.00000
     69       1.5763      0.00000
     70       2.0452      0.00000
     71       2.1306      0.00000
     72       2.2294      0.00000
     73       3.0223      0.00000
     74       3.0304      0.00000
     75       4.6100      0.00000
     76       4.7331      0.00000
     77       4.8829      0.00000
     78       5.4553      0.00000
     79       6.3424      0.00000
     80       6.8438      0.00000
     81       7.2679      0.00000
     82       7.4281      0.00000
     83       7.5294      0.00000
     84       7.5599      0.00000
     85       7.8049      0.00000
     86       7.9122      0.00000
     87       7.9985      0.00000
     88       8.0180      0.00000
     89       8.3050      0.00000
     90       8.5945      0.00000
     91       9.1612      0.00000
     92       9.4267      0.00000
     93       9.4607      0.00000
     94       9.6405      0.00000
     95       9.7173      0.00000
     96       9.8474      0.00000
     97       9.9808      0.00000
     98      10.0859      0.00000
     99      10.4976      0.00000
    100      10.6634      0.00000
    101      10.9517      0.00000
    102      11.0798      0.00000
    103      11.4613      0.00000
    104      11.5684      0.00000
    105      11.8413      0.00000
    106      12.1182      0.00000
    107      12.2870      0.00000
    108      12.5483      0.00000
    109      12.5665      0.00000
    110      12.7083      0.00000
    111      12.8015      0.00000
    112      12.9133      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7030      1.00000
      2      -7.4571      1.00000
      3      -7.3501      1.00000
      4      -6.5841      1.00000
      5      -6.0986      1.00000
      6      -6.0718      1.00000
      7      -5.7126      1.00000
      8      -5.6313      1.00000
      9      -5.5664      1.00000
     10      -5.5206      1.00000
     11      -5.4090      1.00000
     12      -5.3704      1.00000
     13      -5.0816      1.00000
     14      -5.0183      1.00000
     15      -4.8995      1.00000
     16      -4.7491      1.00000
     17      -4.6596      1.00000
     18      -4.6453      1.00000
     19      -4.4330      1.00000
     20      -4.3304      1.00000
     21      -4.2362      1.00000
     22      -4.2054      1.00000
     23      -4.1330      1.00000
     24      -4.1257      1.00000
     25      -3.8787      1.00000
     26      -3.7040      1.00000
     27      -3.6624      1.00000
     28      -3.5587      1.00000
     29      -3.4436      1.00000
     30      -3.3573      1.00000
     31      -3.3314      1.00000
     32      -3.2912      1.00000
     33      -3.1758      1.00000
     34      -3.0453      1.00000
     35      -3.0121      1.00000
     36      -2.9717      1.00000
     37      -2.9474      1.00000
     38      -2.9021      1.00000
     39      -2.8006      1.00000
     40      -2.6743      1.00000
     41      -2.6557      1.00000
     42      -2.5610      1.00000
     43      -2.5356      1.00000
     44      -2.1868      1.00000
     45      -2.1644      1.00000
     46      -2.0670      1.00000
     47      -1.8464      1.00000
     48      -1.8191      1.00000
     49      -1.7527      1.00000
     50      -1.7358      1.00000
     51      -1.6255      1.00000
     52      -1.5903      1.00000
     53      -1.5405      1.00000
     54      -1.4646      1.00000
     55      -1.4455      1.00000
     56      -1.2770      1.00000
     57      -0.9234      1.00000
     58      -0.8519      1.00000
     59      -0.8326      1.00000
     60      -0.7087      1.00000
     61      -0.5211      1.00000
     62      -0.4373      1.00000
     63      -0.1884      1.00000
     64      -0.1188      1.00000
     65      -0.0236      0.99937
     66       0.0771      0.64799
     67       0.1460      0.05827
     68       0.4669      0.00000
     69       1.5718      0.00000
     70       2.0413      0.00000
     71       2.1262      0.00000
     72       2.2053      0.00000
     73       3.0198      0.00000
     74       3.0455      0.00000
     75       4.5574      0.00000
     76       4.7484      0.00000
     77       4.8790      0.00000
     78       5.4962      0.00000
     79       6.3579      0.00000
     80       6.8451      0.00000
     81       7.2675      0.00000
     82       7.4415      0.00000
     83       7.4744      0.00000
     84       7.5606      0.00000
     85       7.7954      0.00000
     86       7.9414      0.00000
     87       7.9943      0.00000
     88       8.0126      0.00000
     89       8.3571      0.00000
     90       8.5166      0.00000
     91       9.1372      0.00000
     92       9.4070      0.00000
     93       9.5438      0.00000
     94       9.6675      0.00000
     95       9.7355      0.00000
     96       9.8934      0.00000
     97      10.0092      0.00000
     98      10.0533      0.00000
     99      10.4413      0.00000
    100      10.6200      0.00000
    101      10.9515      0.00000
    102      11.0562      0.00000
    103      11.3894      0.00000
    104      11.6239      0.00000
    105      11.9225      0.00000
    106      12.1466      0.00000
    107      12.3167      0.00000
    108      12.5034      0.00000
    109      12.6963      0.00000
    110      12.7261      0.00000
    111      12.7633      0.00000
    112      12.8345      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7032      1.00000
      2      -7.4519      1.00000
      3      -7.3497      1.00000
      4      -6.5995      1.00000
      5      -6.0875      1.00000
      6      -6.0621      1.00000
      7      -5.7209      1.00000
      8      -5.6471      1.00000
      9      -5.5400      1.00000
     10      -5.5265      1.00000
     11      -5.4269      1.00000
     12      -5.3452      1.00000
     13      -5.0666      1.00000
     14      -5.0103      1.00000
     15      -4.8875      1.00000
     16      -4.7619      1.00000
     17      -4.6649      1.00000
     18      -4.6498      1.00000
     19      -4.4101      1.00000
     20      -4.2706      1.00000
     21      -4.2626      1.00000
     22      -4.1893      1.00000
     23      -4.1339      1.00000
     24      -4.0661      1.00000
     25      -3.9600      1.00000
     26      -3.7794      1.00000
     27      -3.5902      1.00000
     28      -3.5570      1.00000
     29      -3.4815      1.00000
     30      -3.3749      1.00000
     31      -3.3261      1.00000
     32      -3.3046      1.00000
     33      -3.1805      1.00000
     34      -3.0520      1.00000
     35      -3.0154      1.00000
     36      -2.9953      1.00000
     37      -2.9442      1.00000
     38      -2.9138      1.00000
     39      -2.7934      1.00000
     40      -2.6747      1.00000
     41      -2.6553      1.00000
     42      -2.5945      1.00000
     43      -2.5557      1.00000
     44      -2.1953      1.00000
     45      -2.1749      1.00000
     46      -2.1544      1.00000
     47      -1.8493      1.00000
     48      -1.8071      1.00000
     49      -1.7423      1.00000
     50      -1.7413      1.00000
     51      -1.6332      1.00000
     52      -1.5875      1.00000
     53      -1.4648      1.00000
     54      -1.4570      1.00000
     55      -1.4298      1.00000
     56      -1.0513      1.00000
     57      -1.0337      1.00000
     58      -0.8784      1.00000
     59      -0.8323      1.00000
     60      -0.8203      1.00000
     61      -0.4767      1.00000
     62      -0.3455      1.00000
     63      -0.1921      1.00000
     64      -0.1530      1.00000
     65      -0.0266      0.99953
     66       0.0714      0.70519
     67       0.1514      0.04252
     68       0.4942      0.00000
     69       1.6033      0.00000
     70       2.0280      0.00000
     71       2.1111      0.00000
     72       2.1877      0.00000
     73       2.9922      0.00000
     74       3.0510      0.00000
     75       4.5614      0.00000
     76       4.6820      0.00000
     77       4.8834      0.00000
     78       5.4630      0.00000
     79       6.4395      0.00000
     80       6.7532      0.00000
     81       7.3738      0.00000
     82       7.4216      0.00000
     83       7.4606      0.00000
     84       7.5087      0.00000
     85       7.7306      0.00000
     86       7.9263      0.00000
     87       7.9970      0.00000
     88       8.0263      0.00000
     89       8.3505      0.00000
     90       8.6873      0.00000
     91       9.1385      0.00000
     92       9.3893      0.00000
     93       9.5861      0.00000
     94       9.7195      0.00000
     95       9.7690      0.00000
     96       9.7992      0.00000
     97       9.9892      0.00000
     98      10.2068      0.00000
     99      10.4908      0.00000
    100      10.6753      0.00000
    101      11.0179      0.00000
    102      11.1567      0.00000
    103      11.4684      0.00000
    104      11.6793      0.00000
    105      11.8620      0.00000
    106      12.0877      0.00000
    107      12.3929      0.00000
    108      12.4316      0.00000
    109      12.6067      0.00000
    110      12.7068      0.00000
    111      12.8271      0.00000
    112      12.8959      0.00000
 Fermi energy:         0.0904989324

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6919      1.00000
      2      -9.1840      1.00000
      3      -7.5942      1.00000
      4      -7.0284      1.00000
      5      -6.7322      1.00000
      6      -6.5150      1.00000
      7      -6.4931      1.00000
      8      -6.4147      1.00000
      9      -6.3445      1.00000
     10      -6.3395      1.00000
     11      -6.2419      1.00000
     12      -5.9064      1.00000
     13      -5.9000      1.00000
     14      -5.8389      1.00000
     15      -5.7428      1.00000
     16      -5.7281      1.00000
     17      -5.6194      1.00000
     18      -4.5498      1.00000
     19      -4.5050      1.00000
     20      -4.1255      1.00000
     21      -3.9671      1.00000
     22      -3.8870      1.00000
     23      -3.8110      1.00000
     24      -3.6867      1.00000
     25      -3.5036      1.00000
     26      -3.4999      1.00000
     27      -3.4690      1.00000
     28      -3.2813      1.00000
     29      -3.2680      1.00000
     30      -3.1710      1.00000
     31      -3.1643      1.00000
     32      -2.9480      1.00000
     33      -2.8837      1.00000
     34      -2.8248      1.00000
     35      -2.8186      1.00000
     36      -2.3694      1.00000
     37      -2.2595      1.00000
     38      -2.1921      1.00000
     39      -1.8354      1.00000
     40      -1.5308      1.00000
     41      -1.4080      1.00000
     42      -1.3406      1.00000
     43      -1.3344      1.00000
     44      -1.3249      1.00000
     45      -1.2587      1.00000
     46      -1.2250      1.00000
     47      -0.8742      1.00000
     48      -0.7444      1.00000
     49      -0.6661      1.00000
     50      -0.5470      1.00000
     51      -0.2746      1.00000
     52      -0.2425      1.00000
     53      -0.1742      1.00000
     54      -0.1299      1.00000
     55      -0.1103      1.00000
     56      -0.0213      0.99922
     57      -0.0123      0.99818
     58       0.2166      0.00018
     59       0.2190      0.00014
     60       0.2257      0.00007
     61       0.2873      0.00000
     62       0.3092      0.00000
     63       0.3116      0.00000
     64       0.4346      0.00000
     65       0.4824      0.00000
     66       0.4891      0.00000
     67       0.4975      0.00000
     68       1.0013      0.00000
     69       1.1431      0.00000
     70       1.2823      0.00000
     71       1.6292      0.00000
     72       2.7754      0.00000
     73       2.8189      0.00000
     74       2.8507      0.00000
     75       2.8536      0.00000
     76       2.8939      0.00000
     77       2.9051      0.00000
     78       5.2460      0.00000
     79       5.6839      0.00000
     80       5.8840      0.00000
     81       5.9350      0.00000
     82       6.0245      0.00000
     83       6.1092      0.00000
     84       6.1399      0.00000
     85       6.4917      0.00000
     86       6.5622      0.00000
     87       6.9284      0.00000
     88       6.9659      0.00000
     89       7.8171      0.00000
     90       7.9921      0.00000
     91       8.6335      0.00000
     92       9.2199      0.00000
     93       9.5191      0.00000
     94       9.8438      0.00000
     95      10.2401      0.00000
     96      10.6974      0.00000
     97      10.8725      0.00000
     98      10.9784      0.00000
     99      11.0672      0.00000
    100      11.0773      0.00000
    101      11.1297      0.00000
    102      11.1626      0.00000
    103      11.2760      0.00000
    104      11.4802      0.00000
    105      12.0123      0.00000
    106      12.0813      0.00000
    107      12.1290      0.00000
    108      12.2564      0.00000
    109      12.5241      0.00000
    110      12.5344      0.00000
    111      12.6003      0.00000
    112      12.8077      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6904      1.00000
      2      -7.4142      1.00000
      3      -7.3303      1.00000
      4      -6.5988      1.00000
      5      -6.0830      1.00000
      6      -5.9946      1.00000
      7      -5.6636      1.00000
      8      -5.5797      1.00000
      9      -5.5059      1.00000
     10      -5.4856      1.00000
     11      -5.3651      1.00000
     12      -5.3279      1.00000
     13      -4.9719      1.00000
     14      -4.9072      1.00000
     15      -4.7760      1.00000
     16      -4.6907      1.00000
     17      -4.6321      1.00000
     18      -4.6191      1.00000
     19      -4.3462      1.00000
     20      -4.2821      1.00000
     21      -4.1765      1.00000
     22      -4.1295      1.00000
     23      -4.1002      1.00000
     24      -4.0754      1.00000
     25      -3.8676      1.00000
     26      -3.6664      1.00000
     27      -3.5574      1.00000
     28      -3.5252      1.00000
     29      -3.4281      1.00000
     30      -3.3439      1.00000
     31      -3.3007      1.00000
     32      -3.2524      1.00000
     33      -3.1630      1.00000
     34      -3.0152      1.00000
     35      -2.9773      1.00000
     36      -2.9333      1.00000
     37      -2.8945      1.00000
     38      -2.8756      1.00000
     39      -2.7839      1.00000
     40      -2.6171      1.00000
     41      -2.5708      1.00000
     42      -2.4706      1.00000
     43      -2.4166      1.00000
     44      -2.0990      1.00000
     45      -2.0337      1.00000
     46      -1.9757      1.00000
     47      -1.8135      1.00000
     48      -1.7711      1.00000
     49      -1.7451      1.00000
     50      -1.6446      1.00000
     51      -1.5909      1.00000
     52      -1.5317      1.00000
     53      -1.4882      1.00000
     54      -1.4087      1.00000
     55      -1.3981      1.00000
     56      -1.2215      1.00000
     57      -0.8363      1.00000
     58      -0.7711      1.00000
     59      -0.7639      1.00000
     60      -0.6642      1.00000
     61      -0.4500      1.00000
     62      -0.3697      1.00000
     63      -0.1360      1.00000
     64      -0.0508      0.99997
     65       0.0538      0.85066
     66       0.1717      0.01083
     67       0.2480      0.00000
     68       0.5862      0.00000
     69       1.6280      0.00000
     70       2.1279      0.00000
     71       2.1987      0.00000
     72       2.2846      0.00000
     73       3.0488      0.00000
     74       3.0699      0.00000
     75       4.6336      0.00000
     76       4.7678      0.00000
     77       4.9218      0.00000
     78       5.4915      0.00000
     79       6.3559      0.00000
     80       6.8781      0.00000
     81       7.3324      0.00000
     82       7.4693      0.00000
     83       7.5621      0.00000
     84       7.5875      0.00000
     85       7.8313      0.00000
     86       7.9809      0.00000
     87       8.0224      0.00000
     88       8.0506      0.00000
     89       8.3364      0.00000
     90       8.6252      0.00000
     91       9.1950      0.00000
     92       9.4552      0.00000
     93       9.4872      0.00000
     94       9.6740      0.00000
     95       9.7481      0.00000
     96       9.8815      0.00000
     97      10.0214      0.00000
     98      10.1124      0.00000
     99      10.5161      0.00000
    100      10.7330      0.00000
    101      10.9853      0.00000
    102      11.1362      0.00000
    103      11.5022      0.00000
    104      11.5947      0.00000
    105      11.8839      0.00000
    106      12.1512      0.00000
    107      12.3204      0.00000
    108      12.5750      0.00000
    109      12.5959      0.00000
    110      12.7400      0.00000
    111      12.8378      0.00000
    112      12.9418      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6905      1.00000
      2      -7.4349      1.00000
      3      -7.3258      1.00000
      4      -6.5717      1.00000
      5      -6.0763      1.00000
      6      -6.0442      1.00000
      7      -5.6553      1.00000
      8      -5.5673      1.00000
      9      -5.5244      1.00000
     10      -5.4713      1.00000
     11      -5.3577      1.00000
     12      -5.3193      1.00000
     13      -4.9966      1.00000
     14      -4.9028      1.00000
     15      -4.8374      1.00000
     16      -4.7020      1.00000
     17      -4.6208      1.00000
     18      -4.6013      1.00000
     19      -4.3755      1.00000
     20      -4.2990      1.00000
     21      -4.1565      1.00000
     22      -4.1321      1.00000
     23      -4.1007      1.00000
     24      -4.0325      1.00000
     25      -3.8226      1.00000
     26      -3.6511      1.00000
     27      -3.6305      1.00000
     28      -3.5013      1.00000
     29      -3.4077      1.00000
     30      -3.3048      1.00000
     31      -3.2925      1.00000
     32      -3.2376      1.00000
     33      -3.1461      1.00000
     34      -3.0012      1.00000
     35      -2.9733      1.00000
     36      -2.9254      1.00000
     37      -2.9034      1.00000
     38      -2.8625      1.00000
     39      -2.7497      1.00000
     40      -2.6187      1.00000
     41      -2.5899      1.00000
     42      -2.5051      1.00000
     43      -2.4697      1.00000
     44      -2.0809      1.00000
     45      -2.0492      1.00000
     46      -1.9912      1.00000
     47      -1.7930      1.00000
     48      -1.7753      1.00000
     49      -1.7093      1.00000
     50      -1.6641      1.00000
     51      -1.5856      1.00000
     52      -1.5252      1.00000
     53      -1.5007      1.00000
     54      -1.4096      1.00000
     55      -1.3768      1.00000
     56      -1.2126      1.00000
     57      -0.8581      1.00000
     58      -0.7776      1.00000
     59      -0.7565      1.00000
     60      -0.6438      1.00000
     61      -0.4688      1.00000
     62      -0.3738      1.00000
     63      -0.1319      1.00000
     64      -0.0556      0.99998
     65       0.0608      0.79983
     66       0.2033      0.00071
     67       0.2461      0.00001
     68       0.5234      0.00000
     69       1.6233      0.00000
     70       2.1198      0.00000
     71       2.1977      0.00000
     72       2.2595      0.00000
     73       3.0455      0.00000
     74       3.0846      0.00000
     75       4.5823      0.00000
     76       4.7827      0.00000
     77       4.9197      0.00000
     78       5.5288      0.00000
     79       6.3742      0.00000
     80       6.8782      0.00000
     81       7.3318      0.00000
     82       7.4829      0.00000
     83       7.5124      0.00000
     84       7.5812      0.00000
     85       7.8284      0.00000
     86       8.0054      0.00000
     87       8.0211      0.00000
     88       8.0446      0.00000
     89       8.3882      0.00000
     90       8.5432      0.00000
     91       9.1694      0.00000
     92       9.4388      0.00000
     93       9.5739      0.00000
     94       9.7004      0.00000
     95       9.7690      0.00000
     96       9.9258      0.00000
     97      10.0474      0.00000
     98      10.0804      0.00000
     99      10.4648      0.00000
    100      10.6719      0.00000
    101      10.9763      0.00000
    102      11.1255      0.00000
    103      11.4365      0.00000
    104      11.6657      0.00000
    105      11.9496      0.00000
    106      12.1809      0.00000
    107      12.3438      0.00000
    108      12.5317      0.00000
    109      12.7288      0.00000
    110      12.7544      0.00000
    111      12.8015      0.00000
    112      12.8636      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.6907      1.00000
      2      -7.4309      1.00000
      3      -7.3252      1.00000
      4      -6.5862      1.00000
      5      -6.0639      1.00000
      6      -6.0371      1.00000
      7      -5.6685      1.00000
      8      -5.5779      1.00000
      9      -5.4971      1.00000
     10      -5.4795      1.00000
     11      -5.3769      1.00000
     12      -5.2948      1.00000
     13      -4.9747      1.00000
     14      -4.8953      1.00000
     15      -4.8240      1.00000
     16      -4.7173      1.00000
     17      -4.6248      1.00000
     18      -4.6058      1.00000
     19      -4.3555      1.00000
     20      -4.2236      1.00000
     21      -4.1937      1.00000
     22      -4.1160      1.00000
     23      -4.0842      1.00000
     24      -3.9974      1.00000
     25      -3.9046      1.00000
     26      -3.7220      1.00000
     27      -3.5649      1.00000
     28      -3.5006      1.00000
     29      -3.4393      1.00000
     30      -3.3302      1.00000
     31      -3.2853      1.00000
     32      -3.2502      1.00000
     33      -3.1490      1.00000
     34      -3.0054      1.00000
     35      -2.9705      1.00000
     36      -2.9518      1.00000
     37      -2.9015      1.00000
     38      -2.8746      1.00000
     39      -2.7400      1.00000
     40      -2.6283      1.00000
     41      -2.6092      1.00000
     42      -2.5447      1.00000
     43      -2.4663      1.00000
     44      -2.1284      1.00000
     45      -2.0648      1.00000
     46      -2.0178      1.00000
     47      -1.7931      1.00000
     48      -1.7635      1.00000
     49      -1.7084      1.00000
     50      -1.6664      1.00000
     51      -1.5925      1.00000
     52      -1.5237      1.00000
     53      -1.4080      1.00000
     54      -1.3969      1.00000
     55      -1.3842      1.00000
     56      -0.9908      1.00000
     57      -0.9620      1.00000
     58      -0.8098      1.00000
     59      -0.7666      1.00000
     60      -0.7374      1.00000
     61      -0.4214      1.00000
     62      -0.2912      1.00000
     63      -0.1326      1.00000
     64      -0.0897      1.00000
     65       0.0576      0.82394
     66       0.1945      0.00163
     67       0.2486      0.00000
     68       0.5543      0.00000
     69       1.6543      0.00000
     70       2.0950      0.00000
     71       2.1864      0.00000
     72       2.2475      0.00000
     73       3.0180      0.00000
     74       3.0900      0.00000
     75       4.5914      0.00000
     76       4.7071      0.00000
     77       4.9238      0.00000
     78       5.5004      0.00000
     79       6.4607      0.00000
     80       6.7774      0.00000
     81       7.4295      0.00000
     82       7.4585      0.00000
     83       7.5039      0.00000
     84       7.5520      0.00000
     85       7.7590      0.00000
     86       7.9885      0.00000
     87       8.0226      0.00000
     88       8.0530      0.00000
     89       8.3815      0.00000
     90       8.7156      0.00000
     91       9.1794      0.00000
     92       9.4207      0.00000
     93       9.6138      0.00000
     94       9.7551      0.00000
     95       9.7950      0.00000
     96       9.8394      0.00000
     97      10.0242      0.00000
     98      10.2341      0.00000
     99      10.5096      0.00000
    100      10.7207      0.00000
    101      11.0823      0.00000
    102      11.2227      0.00000
    103      11.4882      0.00000
    104      11.7065      0.00000
    105      11.8996      0.00000
    106      12.1238      0.00000
    107      12.4168      0.00000
    108      12.4640      0.00000
    109      12.6340      0.00000
    110      12.7391      0.00000
    111      12.8674      0.00000
    112      12.9198      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.693   0.005  -0.005  -0.007  -0.001  -6.790   0.005  -0.005
  0.005  -6.518   0.003  -0.001  -0.012   0.005  -6.620   0.003
 -0.005   0.003  -6.501   0.006  -0.003  -0.005   0.003  -6.604
 -0.007  -0.001   0.006  -6.519   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.691  -0.001  -0.012  -0.003
 -6.790   0.005  -0.005  -0.007  -0.001  -6.871   0.005  -0.004
  0.005  -6.620   0.003  -0.001  -0.012   0.005  -6.705   0.003
 -0.005   0.003  -6.604   0.006  -0.003  -0.004   0.003  -6.690
 -0.007  -0.001   0.006  -6.621   0.004  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.004  -6.788  -0.001  -0.011  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.002  -0.087  -0.004  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.006  -0.001  -0.006   0.001  -6.772   0.006  -0.001
  0.006  -6.502   0.003   0.001  -0.012   0.006  -6.604   0.003
 -0.001   0.003  -6.481   0.006  -0.001  -0.001   0.003  -6.584
 -0.006   0.001   0.006  -6.500   0.006  -0.006   0.001   0.005
  0.001  -0.012  -0.001   0.006  -6.675   0.000  -0.012  -0.001
 -6.772   0.006  -0.001  -0.006   0.000  -6.854   0.005  -0.001
  0.006  -6.604   0.003   0.001  -0.012   0.005  -6.691   0.003
 -0.001   0.003  -6.584   0.005  -0.001  -0.001   0.003  -6.671
 -0.006   0.001   0.005  -6.603   0.006  -0.006   0.001   0.005
  0.000  -0.012  -0.001   0.006  -6.773   0.000  -0.011  -0.001
 -0.000  -0.002  -0.059  -0.004  -0.000  -0.000  -0.002  -0.058
 -0.000  -0.003  -0.087  -0.006  -0.000  -0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.526   0.026  -0.101  -0.197  -0.019  -1.696  -0.019   0.068   0.017   0.013  -0.008   0.000   0.003   0.001  -0.056  -0.000
  0.026   4.617   0.069  -0.054  -0.220  -0.016  -2.681  -0.043   0.035   0.046   0.027  -0.011  -0.275  -0.002  -0.001   0.019
 -0.101   0.069   4.484   0.133  -0.061   0.072  -0.044  -2.934  -0.087   0.043   1.043  -0.174   0.008  -0.382   0.003   0.000
 -0.197  -0.054   0.133   4.551   0.017   0.032   0.035  -0.085  -2.638  -0.010   0.053  -0.020  -0.001  -0.011  -0.277   0.000
 -0.019  -0.220  -0.061   0.017   2.558   0.013   0.034   0.040  -0.013  -1.716  -0.002  -0.001  -0.057   0.000   0.001   0.003
 -1.696  -0.016   0.072   0.032   0.013   2.456   0.012  -0.049   0.100  -0.008   0.008  -0.002  -0.002  -0.001   0.054   0.000
 -0.019  -2.681  -0.044   0.035   0.034   0.012   2.633   0.028  -0.023   0.089  -0.014   0.004   0.264   0.001   0.001  -0.019
  0.068  -0.043  -2.934  -0.085   0.040  -0.049   0.028   3.164   0.056  -0.028  -0.833   0.082  -0.005   0.420  -0.003   0.000
  0.017   0.035  -0.087  -2.638  -0.013   0.100  -0.023   0.056   2.603   0.008  -0.028   0.007   0.001   0.006   0.266   0.000
  0.013   0.046   0.043  -0.010  -1.716  -0.008   0.089  -0.028   0.008   2.469   0.003  -0.000   0.056  -0.000  -0.001  -0.003
 -0.008   0.027   1.043   0.053  -0.002   0.008  -0.014  -0.833  -0.028   0.003   2.413  -0.500   0.001   0.191  -0.000   0.000
  0.000  -0.011  -0.174  -0.020  -0.001  -0.002   0.004   0.082   0.007  -0.000  -0.500   0.126   0.000  -0.074   0.000  -0.000
  0.003  -0.275   0.008  -0.001  -0.057  -0.002   0.264  -0.005   0.001   0.056   0.001   0.000   0.256  -0.000  -0.002  -0.014
  0.001  -0.002  -0.382  -0.011   0.000  -0.001   0.001   0.420   0.006  -0.000   0.191  -0.074  -0.000   0.159   0.001   0.000
 -0.056  -0.001   0.003  -0.277   0.001   0.054   0.001  -0.003   0.266  -0.001  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.166   0.027   0.091   0.040   0.052  -0.105  -0.017  -0.056  -0.024  -0.036   0.011  -0.003  -0.001  -0.004  -0.002   0.000
  0.027   0.077  -0.013   0.049   0.000  -0.018  -0.044   0.008  -0.031  -0.000  -0.005  -0.001   0.002   0.003  -0.001   0.000
  0.091  -0.013   0.156  -0.007   0.045  -0.062   0.008  -0.090   0.005  -0.030   0.019   0.002  -0.002  -0.009  -0.003   0.000
  0.040   0.049  -0.007   0.132   0.035  -0.027  -0.031   0.005  -0.079  -0.023  -0.006  -0.001  -0.001   0.004   0.000   0.000
  0.052   0.000   0.045   0.035   0.104  -0.036   0.000  -0.028  -0.021  -0.063   0.005  -0.002   0.000  -0.001  -0.001   0.000
 -0.105  -0.018  -0.062  -0.027  -0.036   0.060   0.011   0.037   0.015   0.024  -0.007   0.002   0.001   0.002   0.001  -0.000
 -0.017  -0.044   0.008  -0.031   0.000   0.011   0.020  -0.005   0.020  -0.000   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.056   0.008  -0.090   0.005  -0.028   0.037  -0.005   0.046  -0.003   0.019  -0.012  -0.001   0.001   0.005   0.002  -0.000
 -0.024  -0.031   0.005  -0.079  -0.021   0.015   0.020  -0.003   0.042   0.014   0.003   0.001   0.000  -0.003  -0.001  -0.000
 -0.036  -0.000  -0.030  -0.023  -0.063   0.024  -0.000   0.019   0.014   0.032  -0.003   0.001  -0.000   0.001   0.001  -0.000
  0.011  -0.005   0.019  -0.006   0.005  -0.007   0.003  -0.012   0.003  -0.003  -0.006   0.004  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.002  -0.001  -0.002   0.002   0.001  -0.001   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.002  -0.002  -0.001   0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.004   0.003  -0.009   0.004  -0.001   0.002  -0.002   0.005  -0.003   0.001  -0.003   0.000   0.000  -0.000  -0.000  -0.000
 -0.002  -0.001  -0.003   0.000  -0.001   0.001   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.073        -0.056
    CHARGE:  cpu time      0.4056: real time      0.4056
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7277: real time      2.7283
    STRESS:  cpu time      4.4674: real time      4.4681
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1261: real time      0.1261
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35832.70209 35754.86650-42507.27031    -2.27925    -0.08422     8.63771
  Hartree 37834.71066 37819.05139-37096.83092    -0.65043    -0.05096    -3.19082
  E(xc)    -563.01864  -563.37654  -568.93942    -0.03435    -0.00687     0.05431
  Local  -75882.37588-75811.83644 77275.08726     2.07361     0.00778    -0.93161
  n-local    20.52969    20.49047    21.51503    -0.24082     0.00381    -0.44202
  augment   623.43566   625.12981   664.91554     0.42488     0.05222     0.30544
  Kinetic  1844.48600  1866.87935  1951.18840     0.88844     0.10539    -4.27021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.40777   -17.67279    10.78825     0.18209     0.02714     0.16280
  in kB     -53.98407   -51.82863    31.63848     0.53400     0.07960     0.47745
  external pressure =      -24.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.982E-02 -.177E-01 0.188E+04   -.597E-01 0.439E-02 -.188E+04   0.281E-01 0.825E-02 -.116E+01   0.323E-04 -.939E-04 -.497E-03
   -.299E-01 -.122E-01 0.188E+04   0.655E-01 -.429E-01 -.188E+04   -.223E-01 0.392E-01 -.118E+01   -.315E-04 -.984E-04 -.530E-03
   -.169E-01 -.119E-03 0.188E+04   -.380E-01 0.557E-01 -.188E+04   0.393E-01 -.342E-01 -.121E+01   -.485E-05 0.741E-04 -.400E-03
   -.896E-01 0.650E-02 0.188E+04   0.344E-01 -.171E-01 -.188E+04   0.436E-01 0.867E-02 -.233E+01   0.580E-05 0.113E-03 -.458E-03
   0.120E+01 0.101E+01 0.121E+03   -.122E+01 -.140E+01 -.121E+03   0.224E-01 0.391E+00 0.735E+00   0.674E-05 0.604E-05 -.314E-02
   -.830E+00 -.309E+00 0.121E+03   0.849E+00 0.299E+00 -.121E+03   -.727E-02 0.214E-01 0.817E+00   0.104E-04 -.277E-04 -.315E-02
   -.189E+01 -.142E+01 0.120E+03   0.212E+01 0.157E+01 -.120E+03   -.221E+00 -.160E+00 0.687E+00   -.381E-04 0.317E-05 -.309E-02
   0.529E+00 0.768E+00 0.124E+03   -.954E+00 -.519E+00 -.123E+03   0.422E+00 -.258E+00 0.628E+00   0.249E-04 0.157E-04 -.313E-02
   -.926E+00 0.980E-01 -.149E+04   0.113E+01 -.934E-01 0.149E+04   -.771E+00 -.344E-01 -.173E+01   0.155E-03 -.712E-04 -.282E-02
   -.613E+01 -.222E+01 -.161E+04   0.593E+01 0.213E+01 0.161E+04   0.352E+00 0.121E+00 0.858E+00   -.132E-03 -.627E-04 -.215E-02
   -.294E+01 -.175E+01 -.161E+04   0.281E+01 0.171E+01 0.161E+04   0.291E+00 0.480E-01 0.113E+01   -.499E-04 0.409E-04 -.209E-02
   0.785E+00 0.377E+01 -.162E+04   -.764E+00 -.362E+01 0.162E+04   0.126E+00 -.159E+00 0.116E+01   -.119E-03 0.107E-03 -.212E-02
   0.507E+02 0.830E-01 -.139E+04   -.893E+02 -.863E-01 0.140E+04   0.392E+02 0.144E-01 -.790E+01   -.184E-04 -.355E-06 0.177E-02
   -.727E+02 -.699E-02 -.253E+03   0.794E+02 0.627E-02 0.256E+03   -.708E+01 -.720E-04 -.322E+01   0.459E-04 0.225E-05 0.242E-03
 -----------------------------------------------------------------------------------------------
   -.324E+02 -.521E-02 0.127E+02   0.000E+00 -.385E-14 0.199E-12   0.324E+02 0.522E-02 -.127E+02   -.113E-03 0.769E-05 -.216E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.021704     -0.005153     -0.912034
      4.15779      0.80017      8.00000         0.013327     -0.016022     -0.927367
      2.77186      3.20067      8.00000        -0.015586      0.021446     -0.962767
      5.54372      3.20067      8.00000        -0.011612     -0.001810     -1.564843
      5.54372      1.60033     10.26321         0.008281      0.001190      0.962316
      2.77186      1.60033     10.26321         0.011716      0.012010      0.798231
      6.92965      4.00083     10.26321         0.000749     -0.004322      0.915320
      4.15779      4.00083     10.26321        -0.003271     -0.009258      0.984110
      0.06041      0.00139     12.68655        -0.562520     -0.029903      0.497978
      5.55719      4.79723     12.62997         0.150954      0.024861      0.142030
      6.93312      2.40684     12.63114         0.161898      0.004441      0.152428
      4.16468      2.39670     12.63526         0.147590     -0.007821      0.160279
      5.36944      0.00018     14.68102         0.573494      0.011133     -0.013801
      0.73767      0.00014     15.06899        -0.453316     -0.000791     -0.231880
 -----------------------------------------------------------------------------------
    total drift:                                0.000030      0.000018      0.000461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.22849441 eV

  energy  without entropy=      -80.20230153  energy(sigma->0) =      -80.21539797
 d Force = 0.2062739E-01[ 0.164E-01, 0.248E-01]  d Energy = 0.2060054E-01 0.268E-04
 d Force = 0.7885374E+02[ 0.788E+02, 0.789E+02]  d Ewald  = 0.7885379E+02-0.499E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0359: real time      3.0369


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.3013: real time      0.3017
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3353: real time      0.3354
     LOOP+:  cpu time    111.0737: real time    111.0994


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0898
    SETDIJ:  cpu time      2.9024: real time      2.9031
     EDDAV:  cpu time      2.2450: real time      2.2454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3338
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.6737: real time      5.6750

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3046757E-02  (-0.1592288E+01)
 number of electron     127.0000009 magnetization       1.2465835
 augmentation part       37.9328907 magnetization       0.6858755

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021485 electrons x Angstroem
 Tr[quadrupol]      -637.605964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000076 eV
 added-field ion interaction         -0.263699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86759E-01    rms(broyden)= 0.86688E-01
  rms(prec ) = 0.88529E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.85889109
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.29647466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06579257
  PAW double counting   =     11082.15296550   -10776.19795881
  entropy T*S    EENTRO =        -0.02589176
  eigenvalues    EBANDS =      -440.95948754
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.22544795 eV

  energy without entropy =      -80.19955619  energy(sigma->0) =      -80.21250207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.9062: real time      2.9067
     EDDAV:  cpu time      2.4064: real time      2.4067
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3462: real time      0.3464
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8742: real time      5.8753

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2105482E-01  (-0.2375143E-01)
 number of electron     127.0000009 magnetization       1.2454029
 augmentation part       37.9278387 magnetization       0.6469912

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021481 electrons x Angstroem
 Tr[quadrupol]      -637.605930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000076 eV
 added-field ion interaction         -0.263647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72566E-01    rms(broyden)= 0.72552E-01
  rms(prec ) = 0.75588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5324
  0.5324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.85894273
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.00413601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04308994
  PAW double counting   =     11075.38145171   -10769.35506899
  entropy T*S    EENTRO =        -0.02634862
  eigenvalues    EBANDS =      -441.32114917
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24650278 eV

  energy without entropy =      -80.22015416  energy(sigma->0) =      -80.23332847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1187: real time      0.1188
    SETDIJ:  cpu time      2.9130: real time      2.9137
     EDDAV:  cpu time      2.4212: real time      2.4218
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3337
    MIXING:  cpu time      0.1040: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.8914: real time      5.8928

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1313556E-02  (-0.1177420E-02)
 number of electron     127.0000009 magnetization       1.2365187
 augmentation part       37.9303373 magnetization       0.6849744

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.017275 electrons x Angstroem
 Tr[quadrupol]      -637.622720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000049 eV
 added-field ion interaction         -0.212028 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58714E-01    rms(broyden)= 0.58714E-01
  rms(prec ) = 0.62267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7336
  1.1120  0.3553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.91058906
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.63737828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05707617
  PAW double counting   =     11073.60819195   -10767.57414790
  entropy T*S    EENTRO =        -0.02517296
  eigenvalues    EBANDS =      -440.76106290
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24518922 eV

  energy without entropy =      -80.22001626  energy(sigma->0) =      -80.23260274


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0878
    SETDIJ:  cpu time      2.9014: real time      2.9016
     EDDAV:  cpu time      2.4534: real time      2.4537
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3568: real time      0.3568
    MIXING:  cpu time      0.1052: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      5.9053: real time      5.9060

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.4327518E-03  (-0.6465198E-03)
 number of electron     127.0000009 magnetization       1.2276261
 augmentation part       37.9291331 magnetization       0.6450205

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028999 electrons x Angstroem
 Tr[quadrupol]      -637.611382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.355924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40913E-01    rms(broyden)= 0.40911E-01
  rms(prec ) = 0.52465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9313
  1.9217  0.5704  0.3019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76660338
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.70021344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07060767
  PAW double counting   =     11071.27981801   -10765.22906485
  entropy T*S    EENTRO =        -0.02574237
  eigenvalues    EBANDS =      -440.58348052
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24475647 eV

  energy without entropy =      -80.21901410  energy(sigma->0) =      -80.23188529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1230: real time      0.1231
    SETDIJ:  cpu time      2.9037: real time      2.9043
     EDDAV:  cpu time      2.3684: real time      2.3694
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3349: real time      0.3349
    MIXING:  cpu time      0.1054: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.8362: real time      5.8379

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2680774E-02  (-0.1480817E-02)
 number of electron     127.0000009 magnetization       1.2229521
 augmentation part       37.9332527 magnetization       0.6416216

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007890 electrons x Angstroem
 Tr[quadrupol]      -637.615186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction         -0.096834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61076E-01    rms(broyden)= 0.61075E-01
  rms(prec ) = 0.83510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8700
  2.2453  0.7404  0.3098  0.1844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.02582282
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.65630846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07386328
  PAW double counting   =     11068.57077520   -10762.49761450
  entropy T*S    EENTRO =        -0.02684064
  eigenvalues    EBANDS =      -440.91385058
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24743725 eV

  energy without entropy =      -80.22059660  energy(sigma->0) =      -80.23401692


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1141
    SETDIJ:  cpu time      2.9040: real time      2.9046
     EDDAV:  cpu time      2.3016: real time      2.3022
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3349: real time      0.3349
    MIXING:  cpu time      0.1069: real time      0.1069
    --------------------------------------------
      LOOP:  cpu time      5.7622: real time      5.7635

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4762043E-02  (-0.6417518E-03)
 number of electron     127.0000009 magnetization       1.2181258
 augmentation part       37.9271987 magnetization       0.6478750

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021585 electrons x Angstroem
 Tr[quadrupol]      -637.622024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000077 eV
 added-field ion interaction         -0.264925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12227E-01    rms(broyden)= 0.12226E-01
  rms(prec ) = 0.13259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8657
  2.5138  0.7522  0.5643  0.3201  0.1783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.85766398
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38401.02928289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07169086
  PAW double counting   =     11067.67848803   -10761.59029205
  entropy T*S    EENTRO =        -0.02553914
  eigenvalues    EBANDS =      -440.38211965
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24267520 eV

  energy without entropy =      -80.21713607  energy(sigma->0) =      -80.22990563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9087: real time      2.9094
     EDDAV:  cpu time      2.3551: real time      2.3555
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3347: real time      0.3348
    MIXING:  cpu time      0.1081: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time      5.8176: real time      5.8189

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2328910E-03  (-0.4636854E-04)
 number of electron     127.0000009 magnetization       1.2155699
 augmentation part       37.9279097 magnetization       0.6419546

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022579 electrons x Angstroem
 Tr[quadrupol]      -637.613383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000084 eV
 added-field ion interaction         -0.277132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76044E-02    rms(broyden)= 0.76043E-02
  rms(prec ) = 0.84210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  2.5384  0.7383  0.7383  0.4739  0.3067  0.1810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.84544979
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.84767940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07309974
  PAW double counting   =     11066.79433746   -10760.70392113
  entropy T*S    EENTRO =        -0.02583265
  eigenvalues    EBANDS =      -440.55461177
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24244231 eV

  energy without entropy =      -80.21660967  energy(sigma->0) =      -80.22952599


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1115
    SETDIJ:  cpu time      2.9138: real time      2.9145
     EDDAV:  cpu time      2.3936: real time      2.3940
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3550: real time      0.3552
    MIXING:  cpu time      0.1098: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time      5.8842: real time      5.8857

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2847751E-03  (-0.1249026E-04)
 number of electron     127.0000009 magnetization       1.2113486
 augmentation part       37.9284654 magnetization       0.6411400

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022754 electrons x Angstroem
 Tr[quadrupol]      -637.608149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000086 eV
 added-field ion interaction         -0.279271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52973E-02    rms(broyden)= 0.52973E-02
  rms(prec ) = 0.57192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8667
  2.4753  1.0693  1.0693  0.5860  0.1805  0.3076  0.3788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.84330945
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.71237706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07274814
  PAW double counting   =     11066.71852014   -10760.62894728
  entropy T*S    EENTRO =        -0.02570187
  eigenvalues    EBANDS =      -440.68699426
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24272709 eV

  energy without entropy =      -80.21702522  energy(sigma->0) =      -80.22987615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1247: real time      0.1247
    SETDIJ:  cpu time      2.9257: real time      2.9267
     EDDAV:  cpu time      2.3970: real time      2.3975
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3504: real time      0.3505
    MIXING:  cpu time      0.1103: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time      5.9088: real time      5.9105

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.4003728E-03  (-0.1034698E-04)
 number of electron     127.0000009 magnetization       1.2074578
 augmentation part       37.9287036 magnetization       0.6383572

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022436 electrons x Angstroem
 Tr[quadrupol]      -637.604543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000083 eV
 added-field ion interaction         -0.275374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35319E-02    rms(broyden)= 0.35318E-02
  rms(prec ) = 0.39963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8837
  2.5034  1.2559  1.2559  0.6412  0.5722  0.1802  0.3089  0.3520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.84720893
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.61403482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07087573
  PAW double counting   =     11066.76061237   -10760.67151440
  entropy T*S    EENTRO =        -0.02574993
  eigenvalues    EBANDS =      -440.78724101
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24312746 eV

  energy without entropy =      -80.21737753  energy(sigma->0) =      -80.23025249


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1126
    SETDIJ:  cpu time      2.9034: real time      2.9038
     EDDAV:  cpu time      2.4123: real time      2.4132
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3325
    MIXING:  cpu time      0.1122: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time      5.8738: real time      5.8753

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.2694645E-03  (-0.3188327E-05)
 number of electron     127.0000009 magnetization       1.2035574
 augmentation part       37.9286317 magnetization       0.6346830

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022868 electrons x Angstroem
 Tr[quadrupol]      -637.602241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000087 eV
 added-field ion interaction         -0.280671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23337E-02    rms(broyden)= 0.23336E-02
  rms(prec ) = 0.26666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8851
  2.5330  1.3324  1.3324  0.8656  0.6147  0.1803  0.4532  0.3082  0.3457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.84190916
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.57803828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06991835
  PAW double counting   =     11066.71671192   -10760.62719315
  entropy T*S    EENTRO =        -0.02572969
  eigenvalues    EBANDS =      -440.81769088
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24339692 eV

  energy without entropy =      -80.21766723  energy(sigma->0) =      -80.23053208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9036: real time      2.9041
     EDDAV:  cpu time      2.4268: real time      2.4273
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3330
    MIXING:  cpu time      0.1139: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time      5.8898: real time      5.8909

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.2392834E-03  (-0.1090896E-05)
 number of electron     127.0000009 magnetization       1.2003948
 augmentation part       37.9285737 magnetization       0.6323851

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.023629 electrons x Angstroem
 Tr[quadrupol]      -637.599784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000092 eV
 added-field ion interaction         -0.290008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18259E-02    rms(broyden)= 0.18258E-02
  rms(prec ) = 0.19855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8724
  2.4811  1.6452  1.0800  1.0800  0.6177  0.5906  0.1803  0.3988  0.3083  0.3424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.83256645
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.55356083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06986706
  PAW double counting   =     11066.68830457   -10760.59891884
  entropy T*S    EENTRO =        -0.02568746
  eigenvalues    EBANDS =      -440.83292282
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24363621 eV

  energy without entropy =      -80.21794875  energy(sigma->0) =      -80.23079248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1120
    SETDIJ:  cpu time      2.9081: real time      2.9087
     EDDAV:  cpu time      2.4371: real time      2.4376
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3341: real time      0.3341
    MIXING:  cpu time      0.1156: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time      5.9075: real time      5.9088

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1615581E-03  (-0.4314792E-06)
 number of electron     127.0000009 magnetization       1.1919643
 augmentation part       37.9285472 magnetization       0.6242437

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.023894 electrons x Angstroem
 Tr[quadrupol]      -637.598166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000095 eV
 added-field ion interaction         -0.293266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16790E-02    rms(broyden)= 0.16790E-02
  rms(prec ) = 0.18708E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  2.8622  2.1800  1.2541  1.2541  0.8110  0.5626  0.5626  0.1803  0.3077  0.3777
  0.3440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82930623
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.53765212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06968567
  PAW double counting   =     11066.70111138   -10760.61196984
  entropy T*S    EENTRO =        -0.02569364
  eigenvalues    EBANDS =      -440.84530109
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24379776 eV

  energy without entropy =      -80.21810413  energy(sigma->0) =      -80.23095095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9039: real time      2.9044
     EDDAV:  cpu time      2.3115: real time      2.3119
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3349: real time      0.3349
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      5.7795: real time      5.7805

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.3322928E-03  (-0.2892274E-06)
 number of electron     127.0000009 magnetization       1.1859830
 augmentation part       37.9285431 magnetization       0.6197046

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024529 electrons x Angstroem
 Tr[quadrupol]      -637.593436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000100 eV
 added-field ion interaction         -0.301059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11137E-02    rms(broyden)= 0.11137E-02
  rms(prec ) = 0.12137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0768
  4.0197  2.4244  1.3133  1.3133  0.8534  0.6479  0.6479  0.1803  0.4978  0.3080
  0.3777  0.3374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82150750
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.48263009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06918154
  PAW double counting   =     11066.67781718   -10760.58871731
  entropy T*S    EENTRO =        -0.02567410
  eigenvalues    EBANDS =      -440.89233043
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24413006 eV

  energy without entropy =      -80.21845596  energy(sigma->0) =      -80.23129301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9076: real time      2.9083
     EDDAV:  cpu time      2.1481: real time      2.1485
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3348: real time      0.3349
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      5.6213: real time      5.6225

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1998620E-03  (-0.1960258E-06)
 number of electron     127.0000009 magnetization       1.1805134
 augmentation part       37.9285725 magnetization       0.6150739

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024988 electrons x Angstroem
 Tr[quadrupol]      -637.589772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -0.306694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72993E-03    rms(broyden)= 0.72992E-03
  rms(prec ) = 0.76465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2009
  5.7635  2.4861  1.3319  1.3319  0.9520  0.9520  0.1803  0.5768  0.5768  0.4445
  0.3080  0.3706  0.3379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81586901
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.43411262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06877520
  PAW double counting   =     11066.66394366   -10760.57491437
  entropy T*S    EENTRO =        -0.02567584
  eigenvalues    EBANDS =      -440.93493060
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24432992 eV

  energy without entropy =      -80.21865408  energy(sigma->0) =      -80.23149200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      2.9056: real time      2.9061
     EDDAV:  cpu time      2.1171: real time      2.1173
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3336
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      5.5891: real time      5.5900

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1453063E-03  (-0.1941943E-06)
 number of electron     127.0000009 magnetization       1.1784091
 augmentation part       37.9285866 magnetization       0.6135462

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025443 electrons x Angstroem
 Tr[quadrupol]      -637.586400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.312276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47075E-03    rms(broyden)= 0.47075E-03
  rms(prec ) = 0.49608E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3408
  7.9700  2.4950  1.6810  1.2033  1.2033  0.9512  0.6048  0.6048  0.1803  0.5074
  0.3080  0.3766  0.3517  0.3336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81028379
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.39180232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06848077
  PAW double counting   =     11066.65676809   -10760.56779160
  entropy T*S    EENTRO =        -0.02567071
  eigenvalues    EBANDS =      -440.97145890
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24447523 eV

  energy without entropy =      -80.21880452  energy(sigma->0) =      -80.23163987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9024: real time      2.9032
     EDDAV:  cpu time      1.9689: real time      1.9692
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3595: real time      0.3596
    MIXING:  cpu time      0.1339: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time      5.4763: real time      5.4778

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2090319E-04  (-0.5845431E-07)
 number of electron     127.0000009 magnetization       1.1780844
 augmentation part       37.9285900 magnetization       0.6136643

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025652 electrons x Angstroem
 Tr[quadrupol]      -637.585014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000109 eV
 added-field ion interaction         -0.314839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19709E-03    rms(broyden)= 0.19709E-03
  rms(prec ) = 0.21024E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3272
  8.3915  2.5312  1.6006  1.2186  1.2186  1.0782  0.6689  0.6689  0.1803  0.5178
  0.4708  0.3829  0.3079  0.3417  0.3302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80771900
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.37609826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06844585
  PAW double counting   =     11066.65516954   -10760.56616502
  entropy T*S    EENTRO =        -0.02565988
  eigenvalues    EBANDS =      -440.98462300
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24449613 eV

  energy without entropy =      -80.21883625  energy(sigma->0) =      -80.23166619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1142
    SETDIJ:  cpu time      2.9070: real time      2.9076
     EDDAV:  cpu time      1.9103: real time      1.9107
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3564: real time      0.3564
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      5.4133: real time      5.4143

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.2081746E-05  (-0.8958751E-08)
 number of electron     127.0000009 magnetization       1.1778378
 augmentation part       37.9285809 magnetization       0.6135304

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025690 electrons x Angstroem
 Tr[quadrupol]      -637.584758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000109 eV
 added-field ion interaction         -0.315305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11469E-03    rms(broyden)= 0.11469E-03
  rms(prec ) = 0.12471E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3334
  8.6443  2.5431  1.8174  1.2849  1.2849  0.9903  0.9903  0.1803  0.6306  0.6306
  0.5303  0.4476  0.3821  0.3080  0.3419  0.3282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80725242
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.37469480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06844031
  PAW double counting   =     11066.66342860   -10760.57439736
  entropy T*S    EENTRO =        -0.02566115
  eigenvalues    EBANDS =      -440.98557772
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24449405 eV

  energy without entropy =      -80.21883289  energy(sigma->0) =      -80.23166347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.9098: real time      2.9101
     EDDAV:  cpu time      1.8879: real time      1.8883
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9081: real time      4.9088

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1548251E-06  (-0.3095719E-08)
 number of electron     127.0000009 magnetization       1.1778378
 augmentation part       37.9285809 magnetization       0.6135304

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025726 electrons x Angstroem
 Tr[quadrupol]      -637.584502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000110 eV
 added-field ion interaction         -0.315754 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80680329
  Ewald energy   TEWEN  =     28922.95874282
  -Hartree energ DENC   =    -38400.37345839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06843984
  PAW double counting   =     11066.67042058   -10760.58134735
  entropy T*S    EENTRO =        -0.02566127
  eigenvalues    EBANDS =      -440.98640624
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.24449389 eV

  energy without entropy =      -80.21883262  energy(sigma->0) =      -80.23166326


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7316       2 -73.7154       3 -73.7270       4 -73.7486       5 -74.1001
       6 -73.9230       7 -74.0918       8 -74.1016       9 -74.6179      10 -73.6311
      11 -73.6213      12 -73.6235      13 -75.2277      14 -38.8907
 
 
 
 E-fermi :   0.0910     XC(G=0):  -5.6143     alpha+bet : -5.6936

 val. band max:        0.0889805364   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.1428924959   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0539119595
 Fermi energy:         0.0910315336

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8400      1.00000
      2      -9.1706      1.00000
      3      -7.5834      1.00000
      4      -7.0617      1.00000
      5      -6.7903      1.00000
      6      -6.5819      1.00000
      7      -6.5674      1.00000
      8      -6.4781      1.00000
      9      -6.3507      1.00000
     10      -6.3463      1.00000
     11      -6.2923      1.00000
     12      -5.9079      1.00000
     13      -5.9011      1.00000
     14      -5.8404      1.00000
     15      -5.7738      1.00000
     16      -5.7586      1.00000
     17      -5.6562      1.00000
     18      -4.6425      1.00000
     19      -4.5413      1.00000
     20      -4.1301      1.00000
     21      -4.0047      1.00000
     22      -3.9519      1.00000
     23      -3.8674      1.00000
     24      -3.7683      1.00000
     25      -3.6237      1.00000
     26      -3.6211      1.00000
     27      -3.5658      1.00000
     28      -3.3144      1.00000
     29      -3.3075      1.00000
     30      -3.1887      1.00000
     31      -3.1837      1.00000
     32      -2.9734      1.00000
     33      -2.9303      1.00000
     34      -2.8675      1.00000
     35      -2.8498      1.00000
     36      -2.4261      1.00000
     37      -2.2605      1.00000
     38      -2.2197      1.00000
     39      -1.8850      1.00000
     40      -1.5535      1.00000
     41      -1.4389      1.00000
     42      -1.4020      1.00000
     43      -1.3878      1.00000
     44      -1.3414      1.00000
     45      -1.3316      1.00000
     46      -1.3073      1.00000
     47      -0.9247      1.00000
     48      -0.7676      1.00000
     49      -0.6837      1.00000
     50      -0.6030      1.00000
     51      -0.3533      1.00000
     52      -0.3199      1.00000
     53      -0.2373      1.00000
     54      -0.1884      1.00000
     55      -0.1713      1.00000
     56      -0.0954      1.00000
     57      -0.0849      1.00000
     58       0.0589      0.81797
     59       0.0873      0.54206
     60       0.0890      0.52313
     61       0.2346      0.00002
     62       0.2657      0.00000
     63       0.2681      0.00000
     64       0.4014      0.00000
     65       0.4034      0.00000
     66       0.4050      0.00000
     67       0.4784      0.00000
     68       0.9911      0.00000
     69       1.1473      0.00000
     70       1.2893      0.00000
     71       1.6560      0.00000
     72       2.7269      0.00000
     73       2.7823      0.00000
     74       2.7989      0.00000
     75       2.8109      0.00000
     76       2.8345      0.00000
     77       2.8819      0.00000
     78       5.2329      0.00000
     79       5.6332      0.00000
     80       5.8575      0.00000
     81       5.9047      0.00000
     82       5.9650      0.00000
     83       6.0848      0.00000
     84       6.1193      0.00000
     85       6.4287      0.00000
     86       6.4800      0.00000
     87       6.8392      0.00000
     88       6.8871      0.00000
     89       7.7667      0.00000
     90       7.9354      0.00000
     91       8.5558      0.00000
     92       9.1781      0.00000
     93       9.4672      0.00000
     94       9.8201      0.00000
     95      10.1916      0.00000
     96      10.6392      0.00000
     97      10.8208      0.00000
     98      10.9197      0.00000
     99      11.0402      0.00000
    100      11.0545      0.00000
    101      11.1015      0.00000
    102      11.1478      0.00000
    103      11.2461      0.00000
    104      11.4865      0.00000
    105      11.9624      0.00000
    106      12.0458      0.00000
    107      12.0966      0.00000
    108      12.2281      0.00000
    109      12.4492      0.00000
    110      12.4672      0.00000
    111      12.5322      0.00000
    112      12.7480      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8386      1.00000
      2      -7.4024      1.00000
      3      -7.3244      1.00000
      4      -6.6660      1.00000
      5      -6.0777      1.00000
      6      -6.0101      1.00000
      7      -5.6988      1.00000
      8      -5.6369      1.00000
      9      -5.5160      1.00000
     10      -5.5114      1.00000
     11      -5.3786      1.00000
     12      -5.3392      1.00000
     13      -5.0505      1.00000
     14      -5.0044      1.00000
     15      -4.8387      1.00000
     16      -4.7167      1.00000
     17      -4.6472      1.00000
     18      -4.6363      1.00000
     19      -4.4044      1.00000
     20      -4.3075      1.00000
     21      -4.2233      1.00000
     22      -4.1678      1.00000
     23      -4.1448      1.00000
     24      -4.1284      1.00000
     25      -3.9303      1.00000
     26      -3.7195      1.00000
     27      -3.6061      1.00000
     28      -3.5760      1.00000
     29      -3.4718      1.00000
     30      -3.3759      1.00000
     31      -3.3371      1.00000
     32      -3.2940      1.00000
     33      -3.1907      1.00000
     34      -3.0491      1.00000
     35      -3.0135      1.00000
     36      -2.9726      1.00000
     37      -2.9271      1.00000
     38      -2.9047      1.00000
     39      -2.8178      1.00000
     40      -2.6565      1.00000
     41      -2.6169      1.00000
     42      -2.5259      1.00000
     43      -2.4470      1.00000
     44      -2.1813      1.00000
     45      -2.1502      1.00000
     46      -2.0588      1.00000
     47      -1.8584      1.00000
     48      -1.8277      1.00000
     49      -1.7464      1.00000
     50      -1.7148      1.00000
     51      -1.6242      1.00000
     52      -1.5755      1.00000
     53      -1.5277      1.00000
     54      -1.4544      1.00000
     55      -1.4522      1.00000
     56      -1.2820      1.00000
     57      -0.8890      1.00000
     58      -0.8538      1.00000
     59      -0.8134      1.00000
     60      -0.7278      1.00000
     61      -0.5068      1.00000
     62      -0.4439      1.00000
     63      -0.1992      1.00000
     64      -0.1139      1.00000
     65      -0.0279      0.99962
     66       0.0428      0.91395
     67       0.1532      0.03938
     68       0.5344      0.00000
     69       1.5477      0.00000
     70       2.0557      0.00000
     71       2.1393      0.00000
     72       2.2316      0.00000
     73       3.0236      0.00000
     74       3.0377      0.00000
     75       4.5929      0.00000
     76       4.7205      0.00000
     77       4.8560      0.00000
     78       5.4490      0.00000
     79       6.3416      0.00000
     80       6.8355      0.00000
     81       7.2666      0.00000
     82       7.4408      0.00000
     83       7.5308      0.00000
     84       7.5684      0.00000
     85       7.7956      0.00000
     86       7.9019      0.00000
     87       8.0055      0.00000
     88       8.0153      0.00000
     89       8.2942      0.00000
     90       8.5885      0.00000
     91       9.1500      0.00000
     92       9.4157      0.00000
     93       9.4568      0.00000
     94       9.6319      0.00000
     95       9.7024      0.00000
     96       9.8435      0.00000
     97       9.9799      0.00000
     98      10.0621      0.00000
     99      10.5017      0.00000
    100      10.6600      0.00000
    101      10.9455      0.00000
    102      11.0747      0.00000
    103      11.4460      0.00000
    104      11.5558      0.00000
    105      11.8415      0.00000
    106      12.1182      0.00000
    107      12.2770      0.00000
    108      12.5490      0.00000
    109      12.5617      0.00000
    110      12.7021      0.00000
    111      12.7941      0.00000
    112      12.9033      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8386      1.00000
      2      -7.4197      1.00000
      3      -7.3248      1.00000
      4      -6.6406      1.00000
      5      -6.0732      1.00000
      6      -6.0494      1.00000
      7      -5.6937      1.00000
      8      -5.6193      1.00000
      9      -5.5311      1.00000
     10      -5.4995      1.00000
     11      -5.3807      1.00000
     12      -5.3379      1.00000
     13      -5.0645      1.00000
     14      -5.0022      1.00000
     15      -4.8986      1.00000
     16      -4.7266      1.00000
     17      -4.6278      1.00000
     18      -4.6214      1.00000
     19      -4.4300      1.00000
     20      -4.3260      1.00000
     21      -4.2094      1.00000
     22      -4.1841      1.00000
     23      -4.1219      1.00000
     24      -4.1009      1.00000
     25      -3.8878      1.00000
     26      -3.6909      1.00000
     27      -3.6676      1.00000
     28      -3.5582      1.00000
     29      -3.4432      1.00000
     30      -3.3588      1.00000
     31      -3.3192      1.00000
     32      -3.2898      1.00000
     33      -3.1716      1.00000
     34      -3.0370      1.00000
     35      -3.0152      1.00000
     36      -2.9638      1.00000
     37      -2.9385      1.00000
     38      -2.8941      1.00000
     39      -2.7967      1.00000
     40      -2.6598      1.00000
     41      -2.6307      1.00000
     42      -2.5346      1.00000
     43      -2.5075      1.00000
     44      -2.1674      1.00000
     45      -2.1556      1.00000
     46      -2.0741      1.00000
     47      -1.8374      1.00000
     48      -1.8192      1.00000
     49      -1.7402      1.00000
     50      -1.7181      1.00000
     51      -1.6215      1.00000
     52      -1.5813      1.00000
     53      -1.5327      1.00000
     54      -1.4551      1.00000
     55      -1.4315      1.00000
     56      -1.2753      1.00000
     57      -0.9094      1.00000
     58      -0.8485      1.00000
     59      -0.8208      1.00000
     60      -0.7121      1.00000
     61      -0.5272      1.00000
     62      -0.4416      1.00000
     63      -0.1930      1.00000
     64      -0.1197      1.00000
     65      -0.0208      0.99922
     66       0.0741      0.68390
     67       0.1429      0.07121
     68       0.4839      0.00000
     69       1.5428      0.00000
     70       2.0525      0.00000
     71       2.1354      0.00000
     72       2.2087      0.00000
     73       3.0264      0.00000
     74       3.0467      0.00000
     75       4.5389      0.00000
     76       4.7347      0.00000
     77       4.8518      0.00000
     78       5.4893      0.00000
     79       6.3562      0.00000
     80       6.8370      0.00000
     81       7.2656      0.00000
     82       7.4421      0.00000
     83       7.4851      0.00000
     84       7.5688      0.00000
     85       7.7861      0.00000
     86       7.9338      0.00000
     87       7.9986      0.00000
     88       8.0201      0.00000
     89       8.3454      0.00000
     90       8.5062      0.00000
     91       9.1284      0.00000
     92       9.4027      0.00000
     93       9.5193      0.00000
     94       9.6673      0.00000
     95       9.7253      0.00000
     96       9.8891      0.00000
     97      10.0104      0.00000
     98      10.0403      0.00000
     99      10.4438      0.00000
    100      10.6148      0.00000
    101      10.9422      0.00000
    102      11.0486      0.00000
    103      11.3751      0.00000
    104      11.6218      0.00000
    105      11.9275      0.00000
    106      12.1486      0.00000
    107      12.2915      0.00000
    108      12.4896      0.00000
    109      12.6858      0.00000
    110      12.7232      0.00000
    111      12.7543      0.00000
    112      12.8315      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8388      1.00000
      2      -7.4180      1.00000
      3      -7.3210      1.00000
      4      -6.6536      1.00000
      5      -6.0645      1.00000
      6      -6.0434      1.00000
      7      -5.7033      1.00000
      8      -5.6313      1.00000
      9      -5.5148      1.00000
     10      -5.4999      1.00000
     11      -5.3935      1.00000
     12      -5.3022      1.00000
     13      -5.0519      1.00000
     14      -4.9935      1.00000
     15      -4.8856      1.00000
     16      -4.7381      1.00000
     17      -4.6382      1.00000
     18      -4.6192      1.00000
     19      -4.4117      1.00000
     20      -4.2556      1.00000
     21      -4.2471      1.00000
     22      -4.1715      1.00000
     23      -4.1162      1.00000
     24      -4.0322      1.00000
     25      -3.9737      1.00000
     26      -3.7838      1.00000
     27      -3.5952      1.00000
     28      -3.5579      1.00000
     29      -3.4700      1.00000
     30      -3.3672      1.00000
     31      -3.3226      1.00000
     32      -3.2955      1.00000
     33      -3.1751      1.00000
     34      -3.0412      1.00000
     35      -3.0198      1.00000
     36      -2.9896      1.00000
     37      -2.9355      1.00000
     38      -2.9044      1.00000
     39      -2.7858      1.00000
     40      -2.6733      1.00000
     41      -2.6467      1.00000
     42      -2.5718      1.00000
     43      -2.5264      1.00000
     44      -2.2040      1.00000
     45      -2.1592      1.00000
     46      -2.1363      1.00000
     47      -1.8425      1.00000
     48      -1.8135      1.00000
     49      -1.7397      1.00000
     50      -1.7181      1.00000
     51      -1.6198      1.00000
     52      -1.5764      1.00000
     53      -1.4535      1.00000
     54      -1.4448      1.00000
     55      -1.4090      1.00000
     56      -1.0456      1.00000
     57      -1.0283      1.00000
     58      -0.8784      1.00000
     59      -0.8250      1.00000
     60      -0.8088      1.00000
     61      -0.4844      1.00000
     62      -0.3520      1.00000
     63      -0.1976      1.00000
     64      -0.1555      1.00000
     65      -0.0248      0.99948
     66       0.0710      0.71417
     67       0.1489      0.05096
     68       0.5052      0.00000
     69       1.5754      0.00000
     70       2.0410      0.00000
     71       2.1166      0.00000
     72       2.1916      0.00000
     73       2.9965      0.00000
     74       3.0537      0.00000
     75       4.5420      0.00000
     76       4.6633      0.00000
     77       4.8568      0.00000
     78       5.4543      0.00000
     79       6.4336      0.00000
     80       6.7469      0.00000
     81       7.3845      0.00000
     82       7.4225      0.00000
     83       7.4639      0.00000
     84       7.5117      0.00000
     85       7.7229      0.00000
     86       7.9203      0.00000
     87       8.0065      0.00000
     88       8.0272      0.00000
     89       8.3389      0.00000
     90       8.6862      0.00000
     91       9.1352      0.00000
     92       9.3794      0.00000
     93       9.5821      0.00000
     94       9.7114      0.00000
     95       9.7685      0.00000
     96       9.7928      0.00000
     97       9.9856      0.00000
     98      10.1963      0.00000
     99      10.4968      0.00000
    100      10.6748      0.00000
    101      11.0126      0.00000
    102      11.1522      0.00000
    103      11.4603      0.00000
    104      11.6726      0.00000
    105      11.8585      0.00000
    106      12.0904      0.00000
    107      12.3923      0.00000
    108      12.4127      0.00000
    109      12.5968      0.00000
    110      12.6998      0.00000
    111      12.8225      0.00000
    112      12.8826      0.00000
 Fermi energy:         0.0910315336

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8289      1.00000
      2      -9.1537      1.00000
      3      -7.5762      1.00000
      4      -7.0144      1.00000
      5      -6.7574      1.00000
      6      -6.5002      1.00000
      7      -6.4747      1.00000
      8      -6.4067      1.00000
      9      -6.3177      1.00000
     10      -6.3130      1.00000
     11      -6.2526      1.00000
     12      -5.8890      1.00000
     13      -5.8827      1.00000
     14      -5.8216      1.00000
     15      -5.7152      1.00000
     16      -5.6995      1.00000
     17      -5.5993      1.00000
     18      -4.6175      1.00000
     19      -4.5204      1.00000
     20      -4.1050      1.00000
     21      -3.9606      1.00000
     22      -3.8877      1.00000
     23      -3.7993      1.00000
     24      -3.6962      1.00000
     25      -3.5010      1.00000
     26      -3.4949      1.00000
     27      -3.4883      1.00000
     28      -3.2613      1.00000
     29      -3.2516      1.00000
     30      -3.1592      1.00000
     31      -3.1549      1.00000
     32      -2.9504      1.00000
     33      -2.8617      1.00000
     34      -2.7940      1.00000
     35      -2.7930      1.00000
     36      -2.3893      1.00000
     37      -2.2377      1.00000
     38      -2.1942      1.00000
     39      -1.8180      1.00000
     40      -1.5202      1.00000
     41      -1.3925      1.00000
     42      -1.3309      1.00000
     43      -1.3179      1.00000
     44      -1.3130      1.00000
     45      -1.2551      1.00000
     46      -1.2311      1.00000
     47      -0.8797      1.00000
     48      -0.7345      1.00000
     49      -0.6537      1.00000
     50      -0.5563      1.00000
     51      -0.2836      1.00000
     52      -0.2534      1.00000
     53      -0.1802      1.00000
     54      -0.1399      1.00000
     55      -0.1201      1.00000
     56      -0.0283      0.99963
     57      -0.0154      0.99869
     58       0.2193      0.00014
     59       0.2247      0.00008
     60       0.2319      0.00003
     61       0.2819      0.00000
     62       0.3099      0.00000
     63       0.3121      0.00000
     64       0.4437      0.00000
     65       0.4839      0.00000
     66       0.4903      0.00000
     67       0.5069      0.00000
     68       1.0083      0.00000
     69       1.1547      0.00000
     70       1.2994      0.00000
     71       1.6725      0.00000
     72       2.7618      0.00000
     73       2.8156      0.00000
     74       2.8503      0.00000
     75       2.8559      0.00000
     76       2.8930      0.00000
     77       2.9189      0.00000
     78       5.2585      0.00000
     79       5.6943      0.00000
     80       5.8810      0.00000
     81       5.9334      0.00000
     82       6.0244      0.00000
     83       6.1112      0.00000
     84       6.1442      0.00000
     85       6.4882      0.00000
     86       6.5296      0.00000
     87       6.8955      0.00000
     88       6.9390      0.00000
     89       7.8033      0.00000
     90       7.9908      0.00000
     91       8.6073      0.00000
     92       9.1935      0.00000
     93       9.4800      0.00000
     94       9.8351      0.00000
     95      10.2202      0.00000
     96      10.6606      0.00000
     97      10.8479      0.00000
     98      10.9544      0.00000
     99      11.0670      0.00000
    100      11.0764      0.00000
    101      11.1259      0.00000
    102      11.1568      0.00000
    103      11.2815      0.00000
    104      11.4890      0.00000
    105      11.9968      0.00000
    106      12.0896      0.00000
    107      12.1366      0.00000
    108      12.2763      0.00000
    109      12.5233      0.00000
    110      12.5295      0.00000
    111      12.5937      0.00000
    112      12.8230      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8275      1.00000
      2      -7.3830      1.00000
      3      -7.3008      1.00000
      4      -6.6550      1.00000
      5      -6.0577      1.00000
      6      -5.9836      1.00000
      7      -5.6507      1.00000
      8      -5.5662      1.00000
      9      -5.4777      1.00000
     10      -5.4663      1.00000
     11      -5.3323      1.00000
     12      -5.2923      1.00000
     13      -4.9637      1.00000
     14      -4.8954      1.00000
     15      -4.7798      1.00000
     16      -4.6755      1.00000
     17      -4.6037      1.00000
     18      -4.5986      1.00000
     19      -4.3620      1.00000
     20      -4.2775      1.00000
     21      -4.1569      1.00000
     22      -4.1097      1.00000
     23      -4.0850      1.00000
     24      -4.0608      1.00000
     25      -3.8628      1.00000
     26      -3.6720      1.00000
     27      -3.5531      1.00000
     28      -3.5461      1.00000
     29      -3.4281      1.00000
     30      -3.3317      1.00000
     31      -3.2984      1.00000
     32      -3.2469      1.00000
     33      -3.1586      1.00000
     34      -3.0071      1.00000
     35      -2.9768      1.00000
     36      -2.9312      1.00000
     37      -2.8889      1.00000
     38      -2.8682      1.00000
     39      -2.7686      1.00000
     40      -2.6114      1.00000
     41      -2.5504      1.00000
     42      -2.4451      1.00000
     43      -2.4169      1.00000
     44      -2.0949      1.00000
     45      -2.0329      1.00000
     46      -1.9793      1.00000
     47      -1.8184      1.00000
     48      -1.7732      1.00000
     49      -1.7184      1.00000
     50      -1.6484      1.00000
     51      -1.5842      1.00000
     52      -1.5239      1.00000
     53      -1.4882      1.00000
     54      -1.4020      1.00000
     55      -1.3873      1.00000
     56      -1.2196      1.00000
     57      -0.8301      1.00000
     58      -0.7671      1.00000
     59      -0.7634      1.00000
     60      -0.6659      1.00000
     61      -0.4584      1.00000
     62      -0.3795      1.00000
     63      -0.1451      1.00000
     64      -0.0580      0.99999
     65       0.0454      0.90149
     66       0.1702      0.01260
     67       0.2421      0.00001
     68       0.5923      0.00000
     69       1.5981      0.00000
     70       2.1338      0.00000
     71       2.2031      0.00000
     72       2.2830      0.00000
     73       3.0513      0.00000
     74       3.0716      0.00000
     75       4.6155      0.00000
     76       4.7527      0.00000
     77       4.8930      0.00000
     78       5.4838      0.00000
     79       6.3567      0.00000
     80       6.8765      0.00000
     81       7.3408      0.00000
     82       7.4802      0.00000
     83       7.5638      0.00000
     84       7.5960      0.00000
     85       7.8291      0.00000
     86       7.9807      0.00000
     87       8.0282      0.00000
     88       8.0484      0.00000
     89       8.3249      0.00000
     90       8.6210      0.00000
     91       9.1879      0.00000
     92       9.4452      0.00000
     93       9.4834      0.00000
     94       9.6703      0.00000
     95       9.7350      0.00000
     96       9.8836      0.00000
     97      10.0285      0.00000
     98      10.0940      0.00000
     99      10.5234      0.00000
    100      10.7396      0.00000
    101      10.9858      0.00000
    102      11.1406      0.00000
    103      11.4905      0.00000
    104      11.5863      0.00000
    105      11.8877      0.00000
    106      12.1533      0.00000
    107      12.3135      0.00000
    108      12.5797      0.00000
    109      12.5961      0.00000
    110      12.7392      0.00000
    111      12.8320      0.00000
    112      12.9335      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8275      1.00000
      2      -7.3987      1.00000
      3      -7.3022      1.00000
      4      -6.6299      1.00000
      5      -6.0524      1.00000
      6      -6.0239      1.00000
      7      -5.6394      1.00000
      8      -5.5570      1.00000
      9      -5.4909      1.00000
     10      -5.4533      1.00000
     11      -5.3329      1.00000
     12      -5.2906      1.00000
     13      -4.9871      1.00000
     14      -4.8938      1.00000
     15      -4.8387      1.00000
     16      -4.6823      1.00000
     17      -4.5891      1.00000
     18      -4.5825      1.00000
     19      -4.3775      1.00000
     20      -4.2973      1.00000
     21      -4.1356      1.00000
     22      -4.1154      1.00000
     23      -4.0925      1.00000
     24      -4.0158      1.00000
     25      -3.8311      1.00000
     26      -3.6434      1.00000
     27      -3.6339      1.00000
     28      -3.5021      1.00000
     29      -3.4095      1.00000
     30      -3.3079      1.00000
     31      -3.2864      1.00000
     32      -3.2346      1.00000
     33      -3.1446      1.00000
     34      -2.9959      1.00000
     35      -2.9795      1.00000
     36      -2.9200      1.00000
     37      -2.8988      1.00000
     38      -2.8577      1.00000
     39      -2.7478      1.00000
     40      -2.6120      1.00000
     41      -2.5653      1.00000
     42      -2.4778      1.00000
     43      -2.4515      1.00000
     44      -2.0824      1.00000
     45      -2.0473      1.00000
     46      -1.9882      1.00000
     47      -1.7896      1.00000
     48      -1.7761      1.00000
     49      -1.6933      1.00000
     50      -1.6654      1.00000
     51      -1.5831      1.00000
     52      -1.5215      1.00000
     53      -1.4987      1.00000
     54      -1.4026      1.00000
     55      -1.3657      1.00000
     56      -1.2126      1.00000
     57      -0.8495      1.00000
     58      -0.7722      1.00000
     59      -0.7577      1.00000
     60      -0.6516      1.00000
     61      -0.4783      1.00000
     62      -0.3809      1.00000
     63      -0.1396      1.00000
     64      -0.0610      0.99999
     65       0.0542      0.85128
     66       0.1981      0.00123
     67       0.2389      0.00001
     68       0.5344      0.00000
     69       1.5928      0.00000
     70       2.1273      0.00000
     71       2.2025      0.00000
     72       2.2596      0.00000
     73       3.0504      0.00000
     74       3.0836      0.00000
     75       4.5625      0.00000
     76       4.7670      0.00000
     77       4.8905      0.00000
     78       5.5206      0.00000
     79       6.3743      0.00000
     80       6.8764      0.00000
     81       7.3395      0.00000
     82       7.4809      0.00000
     83       7.5209      0.00000
     84       7.5941      0.00000
     85       7.8260      0.00000
     86       8.0090      0.00000
     87       8.0247      0.00000
     88       8.0509      0.00000
     89       8.3754      0.00000
     90       8.5340      0.00000
     91       9.1635      0.00000
     92       9.4385      0.00000
     93       9.5492      0.00000
     94       9.7035      0.00000
     95       9.7637      0.00000
     96       9.9272      0.00000
     97      10.0567      0.00000
     98      10.0708      0.00000
     99      10.4711      0.00000
    100      10.6726      0.00000
    101      10.9739      0.00000
    102      11.1297      0.00000
    103      11.4292      0.00000
    104      11.6679      0.00000
    105      11.9556      0.00000
    106      12.1845      0.00000
    107      12.3231      0.00000
    108      12.5206      0.00000
    109      12.7239      0.00000
    110      12.7566      0.00000
    111      12.7948      0.00000
    112      12.8628      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8277      1.00000
      2      -7.3981      1.00000
      3      -7.2982      1.00000
      4      -6.6421      1.00000
      5      -6.0434      1.00000
      6      -6.0195      1.00000
      7      -5.6539      1.00000
      8      -5.5659      1.00000
      9      -5.4706      1.00000
     10      -5.4583      1.00000
     11      -5.3469      1.00000
     12      -5.2551      1.00000
     13      -4.9674      1.00000
     14      -4.8857      1.00000
     15      -4.8251      1.00000
     16      -4.6958      1.00000
     17      -4.5960      1.00000
     18      -4.5825      1.00000
     19      -4.3620      1.00000
     20      -4.2141      1.00000
     21      -4.1846      1.00000
     22      -4.0968      1.00000
     23      -4.0795      1.00000
     24      -3.9685      1.00000
     25      -3.9156      1.00000
     26      -3.7272      1.00000
     27      -3.5703      1.00000
     28      -3.5012      1.00000
     29      -3.4314      1.00000
     30      -3.3216      1.00000
     31      -3.2872      1.00000
     32      -3.2425      1.00000
     33      -3.1462      1.00000
     34      -2.9981      1.00000
     35      -2.9780      1.00000
     36      -2.9480      1.00000
     37      -2.8967      1.00000
     38      -2.8684      1.00000
     39      -2.7350      1.00000
     40      -2.6391      1.00000
     41      -2.6035      1.00000
     42      -2.5156      1.00000
     43      -2.4445      1.00000
     44      -2.1441      1.00000
     45      -2.0523      1.00000
     46      -2.0079      1.00000
     47      -1.7940      1.00000
     48      -1.7714      1.00000
     49      -1.6893      1.00000
     50      -1.6700      1.00000
     51      -1.5821      1.00000
     52      -1.5179      1.00000
     53      -1.3999      1.00000
     54      -1.3857      1.00000
     55      -1.3689      1.00000
     56      -0.9788      1.00000
     57      -0.9684      1.00000
     58      -0.8130      1.00000
     59      -0.7603      1.00000
     60      -0.7397      1.00000
     61      -0.4315      1.00000
     62      -0.3013      1.00000
     63      -0.1410      1.00000
     64      -0.0967      1.00000
     65       0.0499      0.87742
     66       0.1911      0.00233
     67       0.2421      0.00001
     68       0.5587      0.00000
     69       1.6249      0.00000
     70       2.1042      0.00000
     71       2.1869      0.00000
     72       2.2480      0.00000
     73       3.0199      0.00000
     74       3.0908      0.00000
     75       4.5696      0.00000
     76       4.6875      0.00000
     77       4.8953      0.00000
     78       5.4900      0.00000
     79       6.4576      0.00000
     80       6.7761      0.00000
     81       7.4479      0.00000
     82       7.4655      0.00000
     83       7.5051      0.00000
     84       7.5550      0.00000
     85       7.7577      0.00000
     86       7.9932      0.00000
     87       8.0304      0.00000
     88       8.0525      0.00000
     89       8.3692      0.00000
     90       8.7160      0.00000
     91       9.1805      0.00000
     92       9.4117      0.00000
     93       9.6112      0.00000
     94       9.7522      0.00000
     95       9.7968      0.00000
     96       9.8413      0.00000
     97      10.0269      0.00000
     98      10.2272      0.00000
     99      10.5202      0.00000
    100      10.7261      0.00000
    101      11.0890      0.00000
    102      11.2285      0.00000
    103      11.4812      0.00000
    104      11.7029      0.00000
    105      11.8998      0.00000
    106      12.1287      0.00000
    107      12.4179      0.00000
    108      12.4497      0.00000
    109      12.6279      0.00000
    110      12.7378      0.00000
    111      12.8659      0.00000
    112      12.9058      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.690   0.005  -0.004  -0.007  -0.001  -6.787   0.005  -0.004
  0.005  -6.514   0.004  -0.001  -0.012   0.005  -6.616   0.003
 -0.004   0.004  -6.499   0.006  -0.003  -0.004   0.003  -6.602
 -0.007  -0.001   0.006  -6.515   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.688  -0.001  -0.012  -0.003
 -6.787   0.005  -0.004  -0.007  -0.001  -6.868   0.005  -0.004
  0.005  -6.616   0.003  -0.001  -0.012   0.005  -6.702   0.003
 -0.004   0.003  -6.602   0.006  -0.003  -0.004   0.003  -6.688
 -0.007  -0.001   0.006  -6.617   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.011  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.002  -0.087  -0.005  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006  -0.001  -0.006   0.001  -6.770   0.006  -0.001
  0.006  -6.500   0.003   0.001  -0.012   0.006  -6.602   0.003
 -0.001   0.003  -6.479   0.006  -0.001  -0.001   0.003  -6.582
 -0.006   0.001   0.006  -6.498   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.001   0.006  -6.673   0.001  -0.012  -0.001
 -6.770   0.006  -0.001  -0.005   0.001  -6.851   0.006  -0.001
  0.006  -6.602   0.003   0.001  -0.012   0.006  -6.689   0.003
 -0.001   0.003  -6.582   0.006  -0.001  -0.001   0.003  -6.669
 -0.005   0.001   0.006  -6.601   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.001   0.006  -6.770   0.001  -0.011  -0.001
  0.000  -0.002  -0.059  -0.004  -0.000   0.000  -0.002  -0.058
  0.000  -0.003  -0.087  -0.006  -0.000   0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.526   0.025  -0.091  -0.188  -0.017  -1.697  -0.018   0.061   0.010   0.011  -0.008   0.000   0.002   0.000  -0.056  -0.000
  0.025   4.629   0.072  -0.048  -0.211  -0.015  -2.691  -0.045   0.031   0.040   0.028  -0.011  -0.276  -0.002  -0.001   0.019
 -0.091   0.072   4.461   0.140  -0.056   0.064  -0.047  -2.919  -0.092   0.039   1.040  -0.173   0.007  -0.380   0.003   0.000
 -0.188  -0.048   0.140   4.570   0.017   0.025   0.031  -0.089  -2.652  -0.010   0.055  -0.021  -0.001  -0.011  -0.278   0.000
 -0.017  -0.211  -0.056   0.017   2.553   0.011   0.028   0.037  -0.013  -1.714  -0.002  -0.001  -0.058  -0.000   0.001   0.003
 -1.697  -0.015   0.064   0.025   0.011   2.457   0.011  -0.044   0.105  -0.008   0.007  -0.001  -0.002  -0.001   0.055   0.000
 -0.018  -2.691  -0.047   0.031   0.028   0.011   2.641   0.030  -0.020   0.094  -0.015   0.004   0.264   0.001   0.001  -0.019
  0.061  -0.045  -2.919  -0.089   0.037  -0.044   0.030   3.154   0.059  -0.026  -0.831   0.082  -0.005   0.418  -0.002   0.000
  0.010   0.031  -0.092  -2.652  -0.013   0.105  -0.020   0.059   2.614   0.008  -0.029   0.008   0.001   0.007   0.266   0.000
  0.011   0.040   0.039  -0.010  -1.714  -0.008   0.094  -0.026   0.008   2.469   0.002  -0.000   0.056  -0.000  -0.001  -0.003
 -0.008   0.028   1.040   0.055  -0.002   0.007  -0.015  -0.831  -0.029   0.002   2.414  -0.501   0.000   0.191  -0.000   0.000
  0.000  -0.011  -0.173  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.501   0.126   0.000  -0.074   0.000  -0.000
  0.002  -0.276   0.007  -0.001  -0.058  -0.002   0.264  -0.005   0.001   0.056   0.000   0.000   0.256  -0.000  -0.002  -0.014
  0.000  -0.002  -0.380  -0.011  -0.000  -0.001   0.001   0.418   0.007  -0.000   0.191  -0.074  -0.000   0.158   0.001   0.000
 -0.056  -0.001   0.003  -0.278   0.001   0.055   0.001  -0.002   0.266  -0.001  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.014   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.164   0.027   0.095   0.039   0.054  -0.104  -0.017  -0.059  -0.024  -0.037   0.012  -0.003  -0.002  -0.004  -0.002   0.000
  0.027   0.065  -0.013   0.040   0.001  -0.018  -0.036   0.008  -0.025  -0.001  -0.005  -0.001   0.002   0.003  -0.001   0.000
  0.095  -0.013   0.160  -0.009   0.047  -0.064   0.008  -0.093   0.006  -0.032   0.019   0.001  -0.002  -0.009  -0.003   0.000
  0.039   0.040  -0.009   0.109   0.034  -0.026  -0.025   0.006  -0.064  -0.023  -0.006  -0.001  -0.001   0.004   0.001   0.000
  0.054   0.001   0.047   0.034   0.102  -0.037  -0.000  -0.030  -0.021  -0.061   0.005  -0.002   0.000  -0.001  -0.002   0.000
 -0.104  -0.018  -0.064  -0.026  -0.037   0.060   0.011   0.039   0.015   0.025  -0.007   0.002   0.001   0.003   0.001  -0.000
 -0.017  -0.036   0.008  -0.025  -0.000   0.011   0.016  -0.005   0.016  -0.000   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.059   0.008  -0.093   0.006  -0.030   0.039  -0.005   0.048  -0.004   0.020  -0.012  -0.000   0.001   0.005   0.002  -0.000
 -0.024  -0.025   0.006  -0.064  -0.021   0.015   0.016  -0.004   0.033   0.014   0.003   0.001   0.000  -0.003  -0.001  -0.000
 -0.037  -0.001  -0.032  -0.023  -0.061   0.025  -0.000   0.020   0.014   0.031  -0.003   0.001  -0.000   0.001   0.001  -0.000
  0.012  -0.005   0.019  -0.006   0.005  -0.007   0.003  -0.012   0.003  -0.003  -0.005   0.003  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001   0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.004   0.003  -0.009   0.004  -0.001   0.003  -0.002   0.005  -0.003   0.001  -0.003   0.000   0.000   0.000  -0.000  -0.000
 -0.002  -0.001  -0.003   0.001  -0.002   0.001   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.087        -0.067
    CHARGE:  cpu time      0.4049: real time      0.4051
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7181: real time      2.7185
    STRESS:  cpu time      4.4408: real time      4.4413
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1282: real time      0.1282
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35670.94945 35590.14963-42338.15399    -2.44442     0.08630     7.23429
  Hartree 37675.38233 37659.08554-36934.09593    -0.74606     0.04749    -2.74219
  E(xc)    -562.89937  -563.27090  -568.90163    -0.03029    -0.00683     0.03302
  Local  -75560.32417-75486.86073 76942.70420     2.42452    -0.25503    -0.57517
  n-local    19.90822    20.00628    20.37920    -0.20857     0.00332    -0.33575
  augment   623.27889   624.97431   665.36909     0.36742     0.05322     0.36528
  Kinetic  1843.52151  1866.48927  1952.34920     0.78249     0.09894    -3.67860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.06047   -18.30394    10.77280     0.14511     0.02741     0.30088
  in kB     -55.89822   -53.67958    31.59315     0.42556     0.08038     0.88240
  external pressure =      -25.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.696E-01 0.306E-01 0.187E+04   -.125E+00 -.496E-01 -.187E+04   0.316E-01 0.120E-01 -.118E+01   -.757E-04 -.655E-04 0.823E-03
   -.913E-01 0.413E-02 0.187E+04   0.130E+00 -.578E-01 -.187E+04   -.249E-01 0.381E-01 -.119E+01   0.768E-04 -.905E-04 0.833E-03
   -.450E-01 -.670E-01 0.187E+04   -.458E-02 0.128E+00 -.187E+04   0.350E-01 -.376E-01 -.125E+01   -.208E-04 0.118E-03 0.809E-03
   -.537E-01 0.105E-01 0.187E+04   0.219E-02 -.202E-01 -.187E+04   0.380E-01 0.739E-02 -.230E+01   0.213E-04 0.331E-04 0.897E-03
   0.610E+00 0.237E+01 0.118E+03   -.621E+00 -.276E+01 -.118E+03   0.269E-01 0.380E+00 0.859E+00   0.109E-04 0.114E-03 0.800E-03
   -.446E+00 -.325E+00 0.119E+03   0.460E+00 0.314E+00 -.119E+03   -.418E-02 0.224E-01 0.907E+00   -.108E-04 0.675E-04 0.858E-03
   -.298E+01 -.170E+01 0.118E+03   0.321E+01 0.186E+01 -.118E+03   -.213E+00 -.162E+00 0.787E+00   -.408E-04 -.975E-04 0.769E-03
   0.180E+01 -.300E+00 0.119E+03   -.222E+01 0.549E+00 -.119E+03   0.408E+00 -.250E+00 0.768E+00   0.421E-04 -.872E-04 0.708E-03
   -.734E+01 -.101E+00 -.149E+04   0.745E+01 0.106E+00 0.149E+04   -.538E+00 -.246E-01 -.239E+01   0.520E-04 -.122E-04 0.580E-04
   -.287E+00 -.220E+01 -.160E+04   0.872E-01 0.210E+01 0.160E+04   0.218E+00 0.122E+00 0.761E+00   -.236E-04 -.106E-03 0.591E-03
   -.235E+01 0.157E+01 -.161E+04   0.222E+01 -.161E+01 0.161E+04   0.250E+00 -.153E-01 0.103E+01   -.155E-03 0.994E-04 0.563E-03
   0.963E+00 0.719E+00 -.161E+04   -.933E+00 -.561E+00 0.161E+04   0.927E-01 -.108E+00 0.106E+01   -.348E-04 0.330E-04 0.559E-03
   0.521E+02 0.707E-02 -.139E+04   -.910E+02 0.136E-01 0.140E+04   0.395E+02 -.107E-01 -.985E+01   -.193E-03 -.114E-05 0.164E-02
   -.745E+02 0.783E-02 -.251E+03   0.813E+02 -.109E-01 0.254E+03   -.727E+01 0.203E-02 -.293E+01   -.587E-04 0.233E-06 0.134E-03
 -----------------------------------------------------------------------------------------------
   -.326E+02 0.243E-01 0.149E+02   -.284E-13 -.173E-14 -.227E-12   0.326E+02 -.243E-01 -.149E+02   -.410E-03 0.499E-05 0.100E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024249     -0.007033     -0.926871
      4.15779      0.80017      8.00000         0.013891     -0.015615     -0.940393
      2.77186      3.20067      8.00000        -0.014610      0.023135     -0.980673
      5.54372      3.20067      8.00000        -0.013472     -0.002234     -1.571876
      5.54372      1.60033     10.26321         0.016319     -0.007667      1.093379
      2.77186      1.60033     10.26321         0.009493      0.011985      0.904712
      6.92965      4.00083     10.26321         0.011700     -0.004542      1.018975
      4.15779      4.00083     10.26321        -0.010887     -0.000876      1.139302
      0.05161      0.00069     12.72670        -0.429677     -0.019537     -0.142433
      5.56450      4.79748     12.64602         0.017873      0.021037      0.072436
      1.39430      2.40867     12.64753         0.122841     -0.057398      0.084386
      4.16934      2.39512     12.65265         0.123047      0.049757      0.071658
      5.35883      0.00048     14.69668         0.591275      0.009994      0.198983
      0.74049      0.00015     15.04610        -0.413545     -0.001008     -0.021586
 -----------------------------------------------------------------------------------
    total drift:                                0.000191      0.000022      0.000460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.24449389 eV

  energy  without entropy=      -80.21883262  energy(sigma->0) =      -80.23166326
 d Force = 0.1601769E-01[-0.833E-03, 0.329E-01]  d Energy = 0.1599948E-01 0.182E-04
 d Force = 0.1573526E+03[ 0.157E+03, 0.158E+03]  d Ewald  = 0.1573531E+03-0.540E-03
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0367: real time      3.0374


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3327: real time      0.3328
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3392: real time      0.3398
     LOOP+:  cpu time    117.5804: real time    117.6071


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.9019: real time      2.9023
     EDDAV:  cpu time      2.2859: real time      2.2862
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3532: real time      0.3532
    MIXING:  cpu time      0.1018: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time      5.7332: real time      5.7340

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5826819E-02  (-0.5088752E-01)
 number of electron     127.0000011 magnetization       1.1778015
 augmentation part       37.9288103 magnetization       0.6124977

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025733 electrons x Angstroem
 Tr[quadrupol]      -637.566500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000110 eV
 added-field ion interaction         -0.316102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21753E-01    rms(broyden)= 0.21727E-01
  rms(prec ) = 0.23487E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80645488
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.77046460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.08128700
  PAW double counting   =     11066.67569180   -10760.58658732
  entropy T*S    EENTRO =        -0.02559395
  eigenvalues    EBANDS =      -441.49918345
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25032087 eV

  energy without entropy =      -80.22472692  energy(sigma->0) =      -80.23752389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1193: real time      0.1194
    SETDIJ:  cpu time      2.9057: real time      2.9061
     EDDAV:  cpu time      2.3573: real time      2.3578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3366: real time      0.3366
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.8248: real time      5.8259

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.6921560E-03  (-0.1086305E-02)
 number of electron     127.0000011 magnetization       1.1786635
 augmentation part       37.9345716 magnetization       0.6075755

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030780 electrons x Angstroem
 Tr[quadrupol]      -637.542422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000157 eV
 added-field ion interaction         -0.378094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19807E-01    rms(broyden)= 0.19800E-01
  rms(prec ) = 0.24270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4685
  0.4685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74441542
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.46052595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10530280
  PAW double counting   =     11066.40559324   -10760.32189686
  entropy T*S    EENTRO =        -0.02565537
  eigenvalues    EBANDS =      -441.76632107
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25101302 eV

  energy without entropy =      -80.22535765  energy(sigma->0) =      -80.23818534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9046: real time      2.9050
     EDDAV:  cpu time      2.3142: real time      2.3147
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3327
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.7667: real time      5.7676

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2242317E-03  (-0.2732918E-03)
 number of electron     127.0000011 magnetization       1.1786140
 augmentation part       37.9335181 magnetization       0.6172195

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022312 electrons x Angstroem
 Tr[quadrupol]      -637.555235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000082 eV
 added-field ion interaction         -0.274078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20639E-01    rms(broyden)= 0.20639E-01
  rms(prec ) = 0.28848E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4577
  0.6306  0.2847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.84850629
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.67570760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10140265
  PAW double counting   =     11066.92263088   -10760.83472321
  entropy T*S    EENTRO =        -0.02589400
  eigenvalues    EBANDS =      -441.65552702
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25123725 eV

  energy without entropy =      -80.22534326  energy(sigma->0) =      -80.23829026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1100
    SETDIJ:  cpu time      2.8987: real time      2.8993
     EDDAV:  cpu time      2.2850: real time      2.2852
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1040: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      5.7307: real time      5.7318

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5440674E-03  (-0.1381140E-03)
 number of electron     127.0000011 magnetization       1.1784317
 augmentation part       37.9311568 magnetization       0.6145059

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028558 electrons x Angstroem
 Tr[quadrupol]      -637.556880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000135 eV
 added-field ion interaction         -0.350806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11992E-01    rms(broyden)= 0.11992E-01
  rms(prec ) = 0.14268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4747
  0.8875  0.3495  0.1870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.77172538
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.79681989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10053885
  PAW double counting   =     11067.22290618   -10761.13232828
  entropy T*S    EENTRO =        -0.02552009
  eigenvalues    EBANDS =      -441.45927010
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25069319 eV

  energy without entropy =      -80.22517309  energy(sigma->0) =      -80.23793314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.9014: real time      2.9020
     EDDAV:  cpu time      2.3082: real time      2.3085
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.7590: real time      5.7600

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.8772649E-04  (-0.1798518E-04)
 number of electron     127.0000011 magnetization       1.1789878
 augmentation part       37.9315743 magnetization       0.6114675

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026805 electrons x Angstroem
 Tr[quadrupol]      -637.554304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000119 eV
 added-field ion interaction         -0.329264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63173E-02    rms(broyden)= 0.63173E-02
  rms(prec ) = 0.65129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  1.7858  0.7058  0.3197  0.1847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79328339
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.71037396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10059913
  PAW double counting   =     11067.37866711   -10761.28731963
  entropy T*S    EENTRO =        -0.02574736
  eigenvalues    EBANDS =      -441.56778889
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25060546 eV

  energy without entropy =      -80.22485810  energy(sigma->0) =      -80.23773178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9042: real time      2.9052
     EDDAV:  cpu time      2.3891: real time      2.3894
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3382: real time      0.3382
    MIXING:  cpu time      0.1064: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.8487: real time      5.8502

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.5509028E-05  (-0.7902196E-05)
 number of electron     127.0000011 magnetization       1.1790675
 augmentation part       37.9315528 magnetization       0.6137501

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027305 electrons x Angstroem
 Tr[quadrupol]      -637.553791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction         -0.335408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30207E-02    rms(broyden)= 0.30206E-02
  rms(prec ) = 0.34118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.1605  0.7397  0.4721  0.3497  0.1811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78713530
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.71653220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10194488
  PAW double counting   =     11067.86114765   -10761.76948182
  entropy T*S    EENTRO =        -0.02559184
  eigenvalues    EBANDS =      -441.55729667
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25059995 eV

  energy without entropy =      -80.22500811  energy(sigma->0) =      -80.23780403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1200: real time      0.1201
    SETDIJ:  cpu time      2.9027: real time      2.9030
     EDDAV:  cpu time      2.3759: real time      2.3763
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3495: real time      0.3495
    MIXING:  cpu time      0.1080: real time      0.1080
    --------------------------------------------
      LOOP:  cpu time      5.8570: real time      5.8578

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1484987E-05  (-0.2602312E-05)
 number of electron     127.0000011 magnetization       1.1792853
 augmentation part       37.9314958 magnetization       0.6126007

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027159 electrons x Angstroem
 Tr[quadrupol]      -637.554006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000122 eV
 added-field ion interaction         -0.333617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21652E-02    rms(broyden)= 0.21652E-02
  rms(prec ) = 0.23709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.3000  0.8512  0.7070  0.1818  0.3289  0.3703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78892700
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.72026567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10205328
  PAW double counting   =     11068.00118425   -10761.90959553
  entropy T*S    EENTRO =        -0.02572679
  eigenvalues    EBANDS =      -441.55525274
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25060144 eV

  energy without entropy =      -80.22487465  energy(sigma->0) =      -80.23773804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1131: real time      0.1132
    SETDIJ:  cpu time      2.9088: real time      2.9093
     EDDAV:  cpu time      2.2530: real time      2.2535
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3337
    MIXING:  cpu time      0.1090: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time      5.7184: real time      5.7196

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3208697E-05  (-0.4109317E-06)
 number of electron     127.0000011 magnetization       1.1793770
 augmentation part       37.9315026 magnetization       0.6138949

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027020 electrons x Angstroem
 Tr[quadrupol]      -637.554144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.331912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67336E-03    rms(broyden)= 0.67334E-03
  rms(prec ) = 0.72610E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.3434  0.8887  0.8887  0.6378  0.1817  0.3780  0.3179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79063391
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.71792826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10190026
  PAW double counting   =     11068.05191707   -10761.96034424
  entropy T*S    EENTRO =        -0.02566961
  eigenvalues    EBANDS =      -441.55918210
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25059823 eV

  energy without entropy =      -80.22492861  energy(sigma->0) =      -80.23776342


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9020: real time      2.9026
     EDDAV:  cpu time      1.9378: real time      1.9381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3330
    MIXING:  cpu time      0.1103: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time      5.3941: real time      5.3951

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2119501E-05  (-0.1388254E-06)
 number of electron     127.0000011 magnetization       1.1795274
 augmentation part       37.9315385 magnetization       0.6135537

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027013 electrons x Angstroem
 Tr[quadrupol]      -637.554020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.331829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53592E-03    rms(broyden)= 0.53591E-03
  rms(prec ) = 0.57260E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.3648  1.1449  1.1449  0.6395  0.1818  0.4400  0.3942  0.3135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79071639
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.71111518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10181666
  PAW double counting   =     11068.07019286   -10761.97862785
  entropy T*S    EENTRO =        -0.02567680
  eigenvalues    EBANDS =      -441.56598117
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25060035 eV

  energy without entropy =      -80.22492355  energy(sigma->0) =      -80.23776195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9030: real time      2.9036
     EDDAV:  cpu time      1.9111: real time      1.9114
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3337
    MIXING:  cpu time      0.1119: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time      5.3707: real time      5.3718

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1366621E-05  (-0.6559773E-07)
 number of electron     127.0000011 magnetization       1.1796414
 augmentation part       37.9315490 magnetization       0.6137228

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027020 electrons x Angstroem
 Tr[quadrupol]      -637.554024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.331912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35808E-03    rms(broyden)= 0.35808E-03
  rms(prec ) = 0.39023E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8585
  2.4980  1.3512  1.3512  0.6395  0.6395  0.1818  0.3974  0.3167  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79063401
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.70916794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10179026
  PAW double counting   =     11068.08373884   -10761.99216304
  entropy T*S    EENTRO =        -0.02567930
  eigenvalues    EBANDS =      -441.56782930
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25060171 eV

  energy without entropy =      -80.22492242  energy(sigma->0) =      -80.23776206


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1110
    SETDIJ:  cpu time      2.9024: real time      2.9034
     EDDAV:  cpu time      1.8504: real time      1.8507
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8646: real time      4.8660

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.9886571E-06  (-0.1994643E-07)
 number of electron     127.0000011 magnetization       1.1796414
 augmentation part       37.9315490 magnetization       0.6137228

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027030 electrons x Angstroem
 Tr[quadrupol]      -637.554060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.332030 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79051597
  Ewald energy   TEWEN  =     28917.85010192
  -Hartree energ DENC   =    -38394.70931293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10179653
  PAW double counting   =     11068.09119052   -10761.99961780
  entropy T*S    EENTRO =        -0.02567808
  eigenvalues    EBANDS =      -441.56757166
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25060270 eV

  energy without entropy =      -80.22492463  energy(sigma->0) =      -80.23776366


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7346       2 -73.7204       3 -73.7312       4 -73.7527       5 -74.1048
       6 -73.9272       7 -74.0969       8 -74.1052       9 -74.6220      10 -73.6336
      11 -73.6247      12 -73.6264      13 -75.2171      14 -39.0235
 
 
 
 E-fermi :   0.0864     XC(G=0):  -5.6291     alpha+bet : -5.6938

 val. band max:        0.0844928778   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.1386852841   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0541924063
 Fermi energy:         0.0864392529

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8969      1.00000
      2      -9.1745      1.00000
      3      -7.5880      1.00000
      4      -7.0655      1.00000
      5      -6.8070      1.00000
      6      -6.5855      1.00000
      7      -6.5712      1.00000
      8      -6.4867      1.00000
      9      -6.3542      1.00000
     10      -6.3500      1.00000
     11      -6.2985      1.00000
     12      -5.9113      1.00000
     13      -5.9052      1.00000
     14      -5.8437      1.00000
     15      -5.7769      1.00000
     16      -5.7620      1.00000
     17      -5.6634      1.00000
     18      -4.6405      1.00000
     19      -4.5422      1.00000
     20      -4.1331      1.00000
     21      -4.0072      1.00000
     22      -3.9553      1.00000
     23      -3.8729      1.00000
     24      -3.7705      1.00000
     25      -3.6278      1.00000
     26      -3.6253      1.00000
     27      -3.5633      1.00000
     28      -3.3177      1.00000
     29      -3.3115      1.00000
     30      -3.1916      1.00000
     31      -3.1878      1.00000
     32      -2.9760      1.00000
     33      -2.9329      1.00000
     34      -2.8713      1.00000
     35      -2.8526      1.00000
     36      -2.4264      1.00000
     37      -2.2632      1.00000
     38      -2.2217      1.00000
     39      -1.8899      1.00000
     40      -1.5573      1.00000
     41      -1.4422      1.00000
     42      -1.4060      1.00000
     43      -1.3913      1.00000
     44      -1.3441      1.00000
     45      -1.3357      1.00000
     46      -1.3110      1.00000
     47      -0.9285      1.00000
     48      -0.7700      1.00000
     49      -0.6871      1.00000
     50      -0.6051      1.00000
     51      -0.3570      1.00000
     52      -0.3235      1.00000
     53      -0.2416      1.00000
     54      -0.1916      1.00000
     55      -0.1759      1.00000
     56      -0.1001      1.00000
     57      -0.0888      1.00000
     58       0.0546      0.81617
     59       0.0832      0.53673
     60       0.0845      0.52195
     61       0.2301      0.00002
     62       0.2632      0.00000
     63       0.2650      0.00000
     64       0.3974      0.00000
     65       0.3992      0.00000
     66       0.4007      0.00000
     67       0.4751      0.00000
     68       0.9883      0.00000
     69       1.1432      0.00000
     70       1.2841      0.00000
     71       1.6503      0.00000
     72       2.7215      0.00000
     73       2.7775      0.00000
     74       2.7950      0.00000
     75       2.8068      0.00000
     76       2.8290      0.00000
     77       2.8770      0.00000
     78       5.2340      0.00000
     79       5.6639      0.00000
     80       5.8537      0.00000
     81       5.9007      0.00000
     82       5.9608      0.00000
     83       6.0799      0.00000
     84       6.1158      0.00000
     85       6.3699      0.00000
     86       6.4707      0.00000
     87       6.8365      0.00000
     88       6.8826      0.00000
     89       7.7612      0.00000
     90       7.9399      0.00000
     91       8.5433      0.00000
     92       9.2034      0.00000
     93       9.4650      0.00000
     94       9.8365      0.00000
     95      10.1957      0.00000
     96      10.6416      0.00000
     97      10.8167      0.00000
     98      10.9161      0.00000
     99      11.0435      0.00000
    100      11.0620      0.00000
    101      11.1077      0.00000
    102      11.1472      0.00000
    103      11.2276      0.00000
    104      11.4790      0.00000
    105      11.9601      0.00000
    106      12.0347      0.00000
    107      12.0845      0.00000
    108      12.1968      0.00000
    109      12.4320      0.00000
    110      12.4458      0.00000
    111      12.5024      0.00000
    112      12.7373      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8955      1.00000
      2      -7.4101      1.00000
      3      -7.3268      1.00000
      4      -6.6906      1.00000
      5      -6.0806      1.00000
      6      -6.0146      1.00000
      7      -5.7029      1.00000
      8      -5.6397      1.00000
      9      -5.5196      1.00000
     10      -5.5167      1.00000
     11      -5.3807      1.00000
     12      -5.3421      1.00000
     13      -5.0532      1.00000
     14      -5.0079      1.00000
     15      -4.8378      1.00000
     16      -4.7200      1.00000
     17      -4.6489      1.00000
     18      -4.6383      1.00000
     19      -4.4038      1.00000
     20      -4.3098      1.00000
     21      -4.2265      1.00000
     22      -4.1716      1.00000
     23      -4.1476      1.00000
     24      -4.1287      1.00000
     25      -3.9360      1.00000
     26      -3.7215      1.00000
     27      -3.6067      1.00000
     28      -3.5826      1.00000
     29      -3.4752      1.00000
     30      -3.3767      1.00000
     31      -3.3407      1.00000
     32      -3.2985      1.00000
     33      -3.1922      1.00000
     34      -3.0520      1.00000
     35      -3.0157      1.00000
     36      -2.9756      1.00000
     37      -2.9316      1.00000
     38      -2.9081      1.00000
     39      -2.8228      1.00000
     40      -2.6594      1.00000
     41      -2.6213      1.00000
     42      -2.5287      1.00000
     43      -2.4512      1.00000
     44      -2.1840      1.00000
     45      -2.1544      1.00000
     46      -2.0639      1.00000
     47      -1.8595      1.00000
     48      -1.8315      1.00000
     49      -1.7488      1.00000
     50      -1.7203      1.00000
     51      -1.6281      1.00000
     52      -1.5797      1.00000
     53      -1.5326      1.00000
     54      -1.4575      1.00000
     55      -1.4558      1.00000
     56      -1.2871      1.00000
     57      -0.8950      1.00000
     58      -0.8592      1.00000
     59      -0.8167      1.00000
     60      -0.7320      1.00000
     61      -0.5127      1.00000
     62      -0.4484      1.00000
     63      -0.2030      1.00000
     64      -0.1190      1.00000
     65      -0.0325      0.99962
     66       0.0402      0.90451
     67       0.1483      0.03996
     68       0.5253      0.00000
     69       1.5440      0.00000
     70       2.0519      0.00000
     71       2.1354      0.00000
     72       2.2245      0.00000
     73       3.0199      0.00000
     74       3.0339      0.00000
     75       4.5937      0.00000
     76       4.7175      0.00000
     77       4.8520      0.00000
     78       5.4558      0.00000
     79       6.3641      0.00000
     80       6.8351      0.00000
     81       7.2993      0.00000
     82       7.4388      0.00000
     83       7.5253      0.00000
     84       7.5633      0.00000
     85       7.7344      0.00000
     86       7.8541      0.00000
     87       7.9999      0.00000
     88       8.0087      0.00000
     89       8.2951      0.00000
     90       8.5895      0.00000
     91       9.1685      0.00000
     92       9.4051      0.00000
     93       9.4535      0.00000
     94       9.6126      0.00000
     95       9.6957      0.00000
     96       9.8379      0.00000
     97       9.9704      0.00000
     98      10.0566      0.00000
     99      10.5037      0.00000
    100      10.6724      0.00000
    101      10.8931      0.00000
    102      11.0188      0.00000
    103      11.4504      0.00000
    104      11.5542      0.00000
    105      11.8492      0.00000
    106      12.1081      0.00000
    107      12.2578      0.00000
    108      12.5242      0.00000
    109      12.5513      0.00000
    110      12.6817      0.00000
    111      12.7723      0.00000
    112      12.8922      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8955      1.00000
      2      -7.4257      1.00000
      3      -7.3288      1.00000
      4      -6.6656      1.00000
      5      -6.0755      1.00000
      6      -6.0535      1.00000
      7      -5.6963      1.00000
      8      -5.6229      1.00000
      9      -5.5338      1.00000
     10      -5.5036      1.00000
     11      -5.3835      1.00000
     12      -5.3407      1.00000
     13      -5.0662      1.00000
     14      -5.0062      1.00000
     15      -4.9009      1.00000
     16      -4.7303      1.00000
     17      -4.6326      1.00000
     18      -4.6236      1.00000
     19      -4.4305      1.00000
     20      -4.3271      1.00000
     21      -4.2124      1.00000
     22      -4.1859      1.00000
     23      -4.1266      1.00000
     24      -4.1030      1.00000
     25      -3.8850      1.00000
     26      -3.6943      1.00000
     27      -3.6626      1.00000
     28      -3.5644      1.00000
     29      -3.4487      1.00000
     30      -3.3625      1.00000
     31      -3.3234      1.00000
     32      -3.2941      1.00000
     33      -3.1760      1.00000
     34      -3.0410      1.00000
     35      -3.0184      1.00000
     36      -2.9674      1.00000
     37      -2.9421      1.00000
     38      -2.8982      1.00000
     39      -2.8008      1.00000
     40      -2.6615      1.00000
     41      -2.6334      1.00000
     42      -2.5383      1.00000
     43      -2.5155      1.00000
     44      -2.1715      1.00000
     45      -2.1582      1.00000
     46      -2.0753      1.00000
     47      -1.8415      1.00000
     48      -1.8220      1.00000
     49      -1.7430      1.00000
     50      -1.7229      1.00000
     51      -1.6264      1.00000
     52      -1.5854      1.00000
     53      -1.5352      1.00000
     54      -1.4584      1.00000
     55      -1.4387      1.00000
     56      -1.2812      1.00000
     57      -0.9134      1.00000
     58      -0.8529      1.00000
     59      -0.8244      1.00000
     60      -0.7183      1.00000
     61      -0.5313      1.00000
     62      -0.4459      1.00000
     63      -0.1971      1.00000
     64      -0.1237      1.00000
     65      -0.0253      0.99922
     66       0.0675      0.70402
     67       0.1387      0.06974
     68       0.4789      0.00000
     69       1.5386      0.00000
     70       2.0489      0.00000
     71       2.1320      0.00000
     72       2.2033      0.00000
     73       3.0222      0.00000
     74       3.0421      0.00000
     75       4.5408      0.00000
     76       4.7313      0.00000
     77       4.8484      0.00000
     78       5.4939      0.00000
     79       6.3776      0.00000
     80       6.8362      0.00000
     81       7.2996      0.00000
     82       7.4368      0.00000
     83       7.4831      0.00000
     84       7.5645      0.00000
     85       7.7227      0.00000
     86       7.8857      0.00000
     87       7.9934      0.00000
     88       8.0157      0.00000
     89       8.3458      0.00000
     90       8.5112      0.00000
     91       9.1461      0.00000
     92       9.3871      0.00000
     93       9.5183      0.00000
     94       9.6528      0.00000
     95       9.7104      0.00000
     96       9.8803      0.00000
     97      10.0018      0.00000
     98      10.0383      0.00000
     99      10.4484      0.00000
    100      10.6325      0.00000
    101      10.8780      0.00000
    102      10.9977      0.00000
    103      11.3813      0.00000
    104      11.6274      0.00000
    105      11.9226      0.00000
    106      12.1378      0.00000
    107      12.2786      0.00000
    108      12.4730      0.00000
    109      12.6665      0.00000
    110      12.7021      0.00000
    111      12.7312      0.00000
    112      12.8264      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8957      1.00000
      2      -7.4245      1.00000
      3      -7.3242      1.00000
      4      -6.6770      1.00000
      5      -6.0694      1.00000
      6      -6.0472      1.00000
      7      -5.7061      1.00000
      8      -5.6347      1.00000
      9      -5.5193      1.00000
     10      -5.5044      1.00000
     11      -5.3957      1.00000
     12      -5.3059      1.00000
     13      -5.0546      1.00000
     14      -4.9979      1.00000
     15      -4.8844      1.00000
     16      -4.7406      1.00000
     17      -4.6420      1.00000
     18      -4.6206      1.00000
     19      -4.4136      1.00000
     20      -4.2566      1.00000
     21      -4.2503      1.00000
     22      -4.1755      1.00000
     23      -4.1202      1.00000
     24      -4.0358      1.00000
     25      -3.9737      1.00000
     26      -3.7858      1.00000
     27      -3.5958      1.00000
     28      -3.5612      1.00000
     29      -3.4718      1.00000
     30      -3.3692      1.00000
     31      -3.3277      1.00000
     32      -3.2989      1.00000
     33      -3.1778      1.00000
     34      -3.0444      1.00000
     35      -3.0226      1.00000
     36      -2.9926      1.00000
     37      -2.9394      1.00000
     38      -2.9080      1.00000
     39      -2.7900      1.00000
     40      -2.6755      1.00000
     41      -2.6504      1.00000
     42      -2.5767      1.00000
     43      -2.5299      1.00000
     44      -2.2069      1.00000
     45      -2.1636      1.00000
     46      -2.1405      1.00000
     47      -1.8450      1.00000
     48      -1.8170      1.00000
     49      -1.7434      1.00000
     50      -1.7238      1.00000
     51      -1.6236      1.00000
     52      -1.5805      1.00000
     53      -1.4568      1.00000
     54      -1.4489      1.00000
     55      -1.4149      1.00000
     56      -1.0489      1.00000
     57      -1.0349      1.00000
     58      -0.8833      1.00000
     59      -0.8299      1.00000
     60      -0.8127      1.00000
     61      -0.4883      1.00000
     62      -0.3577      1.00000
     63      -0.2013      1.00000
     64      -0.1599      1.00000
     65      -0.0296      0.99948
     66       0.0660      0.71873
     67       0.1444      0.05059
     68       0.4983      0.00000
     69       1.5718      0.00000
     70       2.0385      0.00000
     71       2.1139      0.00000
     72       2.1853      0.00000
     73       2.9912      0.00000
     74       3.0491      0.00000
     75       4.5496      0.00000
     76       4.6615      0.00000
     77       4.8527      0.00000
     78       5.4591      0.00000
     79       6.4554      0.00000
     80       6.7445      0.00000
     81       7.4105      0.00000
     82       7.4373      0.00000
     83       7.4615      0.00000
     84       7.5103      0.00000
     85       7.6606      0.00000
     86       7.8547      0.00000
     87       8.0028      0.00000
     88       8.0227      0.00000
     89       8.3363      0.00000
     90       8.6753      0.00000
     91       9.1485      0.00000
     92       9.3675      0.00000
     93       9.5749      0.00000
     94       9.6871      0.00000
     95       9.7592      0.00000
     96       9.7854      0.00000
     97       9.9794      0.00000
     98      10.1955      0.00000
     99      10.4903      0.00000
    100      10.6887      0.00000
    101      10.9548      0.00000
    102      11.1023      0.00000
    103      11.4595      0.00000
    104      11.6690      0.00000
    105      11.8810      0.00000
    106      12.0796      0.00000
    107      12.3791      0.00000
    108      12.3997      0.00000
    109      12.5892      0.00000
    110      12.6770      0.00000
    111      12.7974      0.00000
    112      12.8764      0.00000
 Fermi energy:         0.0864392529

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8856      1.00000
      2      -9.1576      1.00000
      3      -7.5809      1.00000
      4      -7.0182      1.00000
      5      -6.7755      1.00000
      6      -6.5037      1.00000
      7      -6.4785      1.00000
      8      -6.4139      1.00000
      9      -6.3210      1.00000
     10      -6.3167      1.00000
     11      -6.2591      1.00000
     12      -5.8924      1.00000
     13      -5.8868      1.00000
     14      -5.8250      1.00000
     15      -5.7182      1.00000
     16      -5.7027      1.00000
     17      -5.6061      1.00000
     18      -4.6153      1.00000
     19      -4.5212      1.00000
     20      -4.1078      1.00000
     21      -3.9623      1.00000
     22      -3.8911      1.00000
     23      -3.8045      1.00000
     24      -3.6976      1.00000
     25      -3.5029      1.00000
     26      -3.4990      1.00000
     27      -3.4892      1.00000
     28      -3.2645      1.00000
     29      -3.2556      1.00000
     30      -3.1623      1.00000
     31      -3.1589      1.00000
     32      -2.9527      1.00000
     33      -2.8639      1.00000
     34      -2.7974      1.00000
     35      -2.7959      1.00000
     36      -2.3898      1.00000
     37      -2.2401      1.00000
     38      -2.1961      1.00000
     39      -1.8221      1.00000
     40      -1.5241      1.00000
     41      -1.3956      1.00000
     42      -1.3345      1.00000
     43      -1.3207      1.00000
     44      -1.3165      1.00000
     45      -1.2588      1.00000
     46      -1.2347      1.00000
     47      -0.8834      1.00000
     48      -0.7369      1.00000
     49      -0.6569      1.00000
     50      -0.5585      1.00000
     51      -0.2871      1.00000
     52      -0.2568      1.00000
     53      -0.1845      1.00000
     54      -0.1429      1.00000
     55      -0.1246      1.00000
     56      -0.0327      0.99962
     57      -0.0190      0.99857
     58       0.2149      0.00014
     59       0.2214      0.00007
     60       0.2279      0.00003
     61       0.2778      0.00000
     62       0.3064      0.00000
     63       0.3087      0.00000
     64       0.4400      0.00000
     65       0.4803      0.00000
     66       0.4861      0.00000
     67       0.5032      0.00000
     68       1.0055      0.00000
     69       1.1505      0.00000
     70       1.2941      0.00000
     71       1.6669      0.00000
     72       2.7567      0.00000
     73       2.8114      0.00000
     74       2.8459      0.00000
     75       2.8507      0.00000
     76       2.8877      0.00000
     77       2.9145      0.00000
     78       5.2676      0.00000
     79       5.6570      0.00000
     80       5.8823      0.00000
     81       5.9303      0.00000
     82       6.0202      0.00000
     83       6.1107      0.00000
     84       6.1408      0.00000
     85       6.4778      0.00000
     86       6.5276      0.00000
     87       6.8907      0.00000
     88       6.9344      0.00000
     89       7.8011      0.00000
     90       7.9829      0.00000
     91       8.5947      0.00000
     92       9.2187      0.00000
     93       9.4775      0.00000
     94       9.8516      0.00000
     95      10.2235      0.00000
     96      10.6622      0.00000
     97      10.8433      0.00000
     98      10.9449      0.00000
     99      11.0511      0.00000
    100      11.0635      0.00000
    101      11.1105      0.00000
    102      11.1592      0.00000
    103      11.2727      0.00000
    104      11.5072      0.00000
    105      11.9892      0.00000
    106      12.0718      0.00000
    107      12.1232      0.00000
    108      12.2641      0.00000
    109      12.4790      0.00000
    110      12.5007      0.00000
    111      12.5717      0.00000
    112      12.7774      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8841      1.00000
      2      -7.3908      1.00000
      3      -7.3034      1.00000
      4      -6.6794      1.00000
      5      -6.0605      1.00000
      6      -5.9883      1.00000
      7      -5.6546      1.00000
      8      -5.5692      1.00000
      9      -5.4826      1.00000
     10      -5.4702      1.00000
     11      -5.3343      1.00000
     12      -5.2951      1.00000
     13      -4.9659      1.00000
     14      -4.8987      1.00000
     15      -4.7790      1.00000
     16      -4.6783      1.00000
     17      -4.6055      1.00000
     18      -4.6004      1.00000
     19      -4.3618      1.00000
     20      -4.2800      1.00000
     21      -4.1586      1.00000
     22      -4.1130      1.00000
     23      -4.0860      1.00000
     24      -4.0643      1.00000
     25      -3.8685      1.00000
     26      -3.6732      1.00000
     27      -3.5537      1.00000
     28      -3.5530      1.00000
     29      -3.4320      1.00000
     30      -3.3321      1.00000
     31      -3.3025      1.00000
     32      -3.2506      1.00000
     33      -3.1606      1.00000
     34      -3.0098      1.00000
     35      -2.9789      1.00000
     36      -2.9340      1.00000
     37      -2.8933      1.00000
     38      -2.8715      1.00000
     39      -2.7735      1.00000
     40      -2.6142      1.00000
     41      -2.5544      1.00000
     42      -2.4477      1.00000
     43      -2.4210      1.00000
     44      -2.0974      1.00000
     45      -2.0374      1.00000
     46      -1.9841      1.00000
     47      -1.8195      1.00000
     48      -1.7770      1.00000
     49      -1.7207      1.00000
     50      -1.6538      1.00000
     51      -1.5883      1.00000
     52      -1.5271      1.00000
     53      -1.4935      1.00000
     54      -1.4053      1.00000
     55      -1.3904      1.00000
     56      -1.2246      1.00000
     57      -0.8359      1.00000
     58      -0.7717      1.00000
     59      -0.7668      1.00000
     60      -0.6699      1.00000
     61      -0.4641      1.00000
     62      -0.3840      1.00000
     63      -0.1488      1.00000
     64      -0.0629      0.99999
     65       0.0411      0.90034
     66       0.1675      0.01093
     67       0.2377      0.00001
     68       0.5834      0.00000
     69       1.5945      0.00000
     70       2.1297      0.00000
     71       2.1991      0.00000
     72       2.2763      0.00000
     73       3.0469      0.00000
     74       3.0685      0.00000
     75       4.6159      0.00000
     76       4.7494      0.00000
     77       4.8891      0.00000
     78       5.4912      0.00000
     79       6.3837      0.00000
     80       6.8580      0.00000
     81       7.2923      0.00000
     82       7.4789      0.00000
     83       7.5596      0.00000
     84       7.5941      0.00000
     85       7.8440      0.00000
     86       7.9420      0.00000
     87       8.0201      0.00000
     88       8.0390      0.00000
     89       8.3205      0.00000
     90       8.6255      0.00000
     91       9.1967      0.00000
     92       9.4407      0.00000
     93       9.4799      0.00000
     94       9.6589      0.00000
     95       9.7270      0.00000
     96       9.8721      0.00000
     97      10.0092      0.00000
     98      10.0906      0.00000
     99      10.5220      0.00000
    100      10.6851      0.00000
    101      10.9922      0.00000
    102      11.1181      0.00000
    103      11.4710      0.00000
    104      11.5713      0.00000
    105      11.8823      0.00000
    106      12.1478      0.00000
    107      12.3036      0.00000
    108      12.5709      0.00000
    109      12.5925      0.00000
    110      12.7288      0.00000
    111      12.8220      0.00000
    112      12.9231      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8841      1.00000
      2      -7.4048      1.00000
      3      -7.3061      1.00000
      4      -6.6547      1.00000
      5      -6.0548      1.00000
      6      -6.0278      1.00000
      7      -5.6420      1.00000
      8      -5.5603      1.00000
      9      -5.4938      1.00000
     10      -5.4573      1.00000
     11      -5.3355      1.00000
     12      -5.2932      1.00000
     13      -4.9883      1.00000
     14      -4.8978      1.00000
     15      -4.8409      1.00000
     16      -4.6860      1.00000
     17      -4.5944      1.00000
     18      -4.5842      1.00000
     19      -4.3775      1.00000
     20      -4.2982      1.00000
     21      -4.1376      1.00000
     22      -4.1193      1.00000
     23      -4.0966      1.00000
     24      -4.0174      1.00000
     25      -3.8278      1.00000
     26      -3.6456      1.00000
     27      -3.6310      1.00000
     28      -3.5083      1.00000
     29      -3.4148      1.00000
     30      -3.3115      1.00000
     31      -3.2905      1.00000
     32      -3.2387      1.00000
     33      -3.1490      1.00000
     34      -2.9996      1.00000
     35      -2.9826      1.00000
     36      -2.9236      1.00000
     37      -2.9025      1.00000
     38      -2.8616      1.00000
     39      -2.7519      1.00000
     40      -2.6134      1.00000
     41      -2.5681      1.00000
     42      -2.4858      1.00000
     43      -2.4550      1.00000
     44      -2.0854      1.00000
     45      -2.0495      1.00000
     46      -1.9911      1.00000
     47      -1.7932      1.00000
     48      -1.7789      1.00000
     49      -1.6989      1.00000
     50      -1.6684      1.00000
     51      -1.5881      1.00000
     52      -1.5258      1.00000
     53      -1.5011      1.00000
     54      -1.4060      1.00000
     55      -1.3724      1.00000
     56      -1.2185      1.00000
     57      -0.8536      1.00000
     58      -0.7757      1.00000
     59      -0.7616      1.00000
     60      -0.6577      1.00000
     61      -0.4822      1.00000
     62      -0.3849      1.00000
     63      -0.1436      1.00000
     64      -0.0651      0.99999
     65       0.0500      0.84896
     66       0.1923      0.00138
     67       0.2343      0.00001
     68       0.5302      0.00000
     69       1.5888      0.00000
     70       2.1240      0.00000
     71       2.1988      0.00000
     72       2.2546      0.00000
     73       3.0461      0.00000
     74       3.0793      0.00000
     75       4.5640      0.00000
     76       4.7631      0.00000
     77       4.8869      0.00000
     78       5.5261      0.00000
     79       6.4002      0.00000
     80       6.8580      0.00000
     81       7.2921      0.00000
     82       7.4766      0.00000
     83       7.5197      0.00000
     84       7.5922      0.00000
     85       7.8353      0.00000
     86       7.9754      0.00000
     87       8.0144      0.00000
     88       8.0434      0.00000
     89       8.3715      0.00000
     90       8.5433      0.00000
     91       9.1721      0.00000
     92       9.4290      0.00000
     93       9.5471      0.00000
     94       9.6926      0.00000
     95       9.7529      0.00000
     96       9.9169      0.00000
     97      10.0365      0.00000
     98      10.0650      0.00000
     99      10.4659      0.00000
    100      10.6376      0.00000
    101      10.9924      0.00000
    102      11.0907      0.00000
    103      11.3977      0.00000
    104      11.6478      0.00000
    105      11.9569      0.00000
    106      12.1778      0.00000
    107      12.3226      0.00000
    108      12.5144      0.00000
    109      12.7145      0.00000
    110      12.7484      0.00000
    111      12.7820      0.00000
    112      12.8576      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8843      1.00000
      2      -7.4047      1.00000
      3      -7.3015      1.00000
      4      -6.6653      1.00000
      5      -6.0486      1.00000
      6      -6.0228      1.00000
      7      -5.6565      1.00000
      8      -5.5693      1.00000
      9      -5.4756      1.00000
     10      -5.4622      1.00000
     11      -5.3489      1.00000
     12      -5.2587      1.00000
     13      -4.9695      1.00000
     14      -4.8901      1.00000
     15      -4.8242      1.00000
     16      -4.6982      1.00000
     17      -4.6002      1.00000
     18      -4.5834      1.00000
     19      -4.3643      1.00000
     20      -4.2146      1.00000
     21      -4.1876      1.00000
     22      -4.1019      1.00000
     23      -4.0823      1.00000
     24      -3.9715      1.00000
     25      -3.9164      1.00000
     26      -3.7290      1.00000
     27      -3.5707      1.00000
     28      -3.5043      1.00000
     29      -3.4338      1.00000
     30      -3.3226      1.00000
     31      -3.2930      1.00000
     32      -3.2455      1.00000
     33      -3.1491      1.00000
     34      -3.0011      1.00000
     35      -2.9809      1.00000
     36      -2.9509      1.00000
     37      -2.9005      1.00000
     38      -2.8718      1.00000
     39      -2.7392      1.00000
     40      -2.6412      1.00000
     41      -2.6070      1.00000
     42      -2.5203      1.00000
     43      -2.4477      1.00000
     44      -2.1469      1.00000
     45      -2.0569      1.00000
     46      -2.0119      1.00000
     47      -1.7954      1.00000
     48      -1.7759      1.00000
     49      -1.6949      1.00000
     50      -1.6735      1.00000
     51      -1.5859      1.00000
     52      -1.5219      1.00000
     53      -1.4031      1.00000
     54      -1.3880      1.00000
     55      -1.3761      1.00000
     56      -0.9823      1.00000
     57      -0.9748      1.00000
     58      -0.8176      1.00000
     59      -0.7642      1.00000
     60      -0.7441      1.00000
     61      -0.4354      1.00000
     62      -0.3067      1.00000
     63      -0.1448      1.00000
     64      -0.1007      1.00000
     65       0.0455      0.87684
     66       0.1863      0.00238
     67       0.2376      0.00001
     68       0.5523      0.00000
     69       1.6215      0.00000
     70       2.1024      0.00000
     71       2.1832      0.00000
     72       2.2420      0.00000
     73       3.0146      0.00000
     74       3.0863      0.00000
     75       4.5775      0.00000
     76       4.6848      0.00000
     77       4.8911      0.00000
     78       5.4957      0.00000
     79       6.4743      0.00000
     80       6.7685      0.00000
     81       7.4116      0.00000
     82       7.4434      0.00000
     83       7.5005      0.00000
     84       7.5432      0.00000
     85       7.7728      0.00000
     86       7.9646      0.00000
     87       8.0218      0.00000
     88       8.0486      0.00000
     89       8.3620      0.00000
     90       8.7133      0.00000
     91       9.1775      0.00000
     92       9.4044      0.00000
     93       9.6052      0.00000
     94       9.7423      0.00000
     95       9.7904      0.00000
     96       9.8216      0.00000
     97      10.0110      0.00000
     98      10.2212      0.00000
     99      10.5217      0.00000
    100      10.6973      0.00000
    101      11.0570      0.00000
    102      11.1921      0.00000
    103      11.4767      0.00000
    104      11.6932      0.00000
    105      11.9113      0.00000
    106      12.1189      0.00000
    107      12.4179      0.00000
    108      12.4463      0.00000
    109      12.6237      0.00000
    110      12.7279      0.00000
    111      12.8520      0.00000
    112      12.8996      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.004
  0.005  -6.515   0.004  -0.001  -0.012   0.005  -6.617   0.003
 -0.004   0.004  -6.500   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.001   0.006  -6.516   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.689  -0.001  -0.012  -0.003
 -6.788   0.005  -0.004  -0.007  -0.001  -6.869   0.005  -0.004
  0.005  -6.617   0.003  -0.001  -0.012   0.005  -6.703   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.004   0.003  -6.689
 -0.007  -0.001   0.006  -6.618   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.011  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.002  -0.087  -0.005  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006  -0.001  -0.006   0.001  -6.771   0.006  -0.001
  0.006  -6.501   0.003   0.001  -0.012   0.006  -6.603   0.003
 -0.001   0.003  -6.480   0.006  -0.001  -0.001   0.003  -6.583
 -0.006   0.001   0.006  -6.499   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.001   0.006  -6.674   0.001  -0.012  -0.001
 -6.771   0.006  -0.001  -0.005   0.001  -6.852   0.006  -0.001
  0.006  -6.603   0.003   0.001  -0.012   0.006  -6.690   0.003
 -0.001   0.003  -6.583   0.006  -0.001  -0.001   0.003  -6.670
 -0.005   0.001   0.006  -6.602   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.001   0.006  -6.772   0.001  -0.011  -0.001
  0.000  -0.002  -0.059  -0.004  -0.000   0.000  -0.002  -0.058
  0.000  -0.003  -0.087  -0.006  -0.000   0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.529   0.024  -0.087  -0.187  -0.015  -1.699  -0.018   0.059   0.010   0.010  -0.008   0.000   0.002  -0.000  -0.056  -0.000
  0.024   4.628   0.072  -0.047  -0.212  -0.015  -2.690  -0.045   0.031   0.040   0.028  -0.012  -0.276  -0.002  -0.001   0.019
 -0.087   0.072   4.463   0.140  -0.054   0.062  -0.046  -2.920  -0.091   0.038   1.040  -0.173   0.007  -0.380   0.003   0.000
 -0.187  -0.047   0.140   4.570   0.017   0.025   0.031  -0.089  -2.651  -0.010   0.055  -0.021  -0.001  -0.011  -0.278   0.000
 -0.015  -0.212  -0.054   0.017   2.553   0.010   0.028   0.036  -0.013  -1.715  -0.002  -0.001  -0.058  -0.000   0.001   0.003
 -1.699  -0.015   0.062   0.025   0.010   2.459   0.011  -0.042   0.105  -0.007   0.007  -0.001  -0.001  -0.000   0.055   0.000
 -0.018  -2.690  -0.046   0.031   0.028   0.011   2.640   0.030  -0.020   0.094  -0.015   0.004   0.264   0.001   0.001  -0.019
  0.059  -0.045  -2.920  -0.089   0.036  -0.042   0.030   3.155   0.059  -0.025  -0.832   0.082  -0.005   0.418  -0.002   0.000
  0.010   0.031  -0.091  -2.651  -0.013   0.105  -0.020   0.059   2.614   0.008  -0.029   0.008   0.001   0.006   0.266   0.000
  0.010   0.040   0.038  -0.010  -1.715  -0.007   0.094  -0.025   0.008   2.470   0.002  -0.000   0.056  -0.000  -0.000  -0.003
 -0.008   0.028   1.040   0.055  -0.002   0.007  -0.015  -0.832  -0.029   0.002   2.414  -0.501   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.173  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.501   0.126   0.000  -0.074   0.000  -0.000
  0.002  -0.276   0.007  -0.001  -0.058  -0.001   0.264  -0.005   0.001   0.056   0.000   0.000   0.256  -0.000  -0.002  -0.014
 -0.000  -0.002  -0.380  -0.011  -0.000  -0.000   0.001   0.418   0.006  -0.000   0.191  -0.074  -0.000   0.158   0.001   0.000
 -0.056  -0.001   0.003  -0.278   0.001   0.055   0.001  -0.002   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.014   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.168   0.028   0.099   0.039   0.055  -0.106  -0.017  -0.061  -0.023  -0.038   0.012  -0.003  -0.002  -0.004  -0.002   0.000
  0.028   0.065  -0.012   0.040   0.001  -0.018  -0.036   0.008  -0.025  -0.001  -0.005  -0.001   0.002   0.003  -0.001   0.000
  0.099  -0.012   0.165  -0.009   0.050  -0.067   0.008  -0.096   0.006  -0.034   0.020   0.001  -0.002  -0.010  -0.003   0.000
  0.039   0.040  -0.009   0.109   0.034  -0.026  -0.025   0.006  -0.064  -0.023  -0.006  -0.001  -0.001   0.004   0.001   0.000
  0.055   0.001   0.050   0.034   0.103  -0.038  -0.000  -0.031  -0.021  -0.062   0.006  -0.002   0.000  -0.002  -0.002   0.000
 -0.106  -0.018  -0.067  -0.026  -0.038   0.061   0.011   0.040   0.015   0.026  -0.007   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036   0.008  -0.025  -0.000   0.011   0.016  -0.005   0.016  -0.000   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.061   0.008  -0.096   0.006  -0.031   0.040  -0.005   0.050  -0.004   0.021  -0.013  -0.000   0.001   0.005   0.002  -0.000
 -0.023  -0.025   0.006  -0.064  -0.021   0.015   0.016  -0.004   0.033   0.014   0.003   0.001   0.000  -0.003  -0.001  -0.000
 -0.038  -0.001  -0.034  -0.023  -0.062   0.026  -0.000   0.021   0.014   0.032  -0.004   0.001  -0.000   0.001   0.001  -0.000
  0.012  -0.005   0.020  -0.006   0.006  -0.007   0.003  -0.013   0.003  -0.004  -0.005   0.003  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001   0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.004   0.003  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.003   0.001  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.002  -0.001  -0.003   0.001  -0.002   0.002   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.025        -0.166
    CHARGE:  cpu time      0.4227: real time      0.4228
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7216: real time      2.7220
    STRESS:  cpu time      4.4648: real time      4.4653
    FORCOR:  cpu time      0.0706: real time      0.0706
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1279: real time      0.1280
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35665.62650 35584.37919-42332.16925    -2.41232     0.12157     9.39762
  Hartree 37669.08920 37653.07330-36927.47565    -0.74762     0.06453    -1.98858
  E(xc)    -562.93375  -563.30354  -568.93717    -0.02779    -0.00669     0.04027
  Local  -75548.28112-75475.07998 76930.00668     2.44994    -0.30177    -3.06576
  n-local    19.66530    19.89311    20.18023    -0.18226     0.00025    -0.36895
  augment   623.28388   624.97531   665.42848     0.33160     0.05365     0.30603
  Kinetic  1843.79486  1866.59765  1952.54612     0.71565     0.09758    -3.87145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.63245   -18.34229    10.70212     0.12721     0.02911     0.44917
  in kB     -54.64300   -53.79204    31.38587     0.37307     0.08536     1.31727
  external pressure =      -25.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.623E-01 0.299E-01 0.187E+04   -.119E+00 -.491E-01 -.187E+04   0.320E-01 0.123E-01 -.118E+01   0.250E-03 0.858E-06 0.515E-02
   -.848E-01 -.141E-02 0.187E+04   0.123E+00 -.507E-01 -.187E+04   -.242E-01 0.369E-01 -.119E+01   -.252E-03 -.312E-03 0.543E-02
   -.488E-01 -.598E-01 0.187E+04   0.806E-03 0.120E+00 -.187E+04   0.335E-01 -.372E-01 -.124E+01   -.274E-03 0.812E-05 0.558E-02
   -.411E-01 0.101E-01 0.187E+04   -.266E-02 -.200E-01 -.187E+04   0.323E-01 0.715E-02 -.231E+01   0.276E-03 0.296E-03 0.503E-02
   0.469E+00 0.221E+01 0.118E+03   -.480E+00 -.260E+01 -.118E+03   0.266E-01 0.382E+00 0.861E+00   0.191E-04 0.394E-03 0.122E-01
   -.391E+00 -.322E+00 0.119E+03   0.404E+00 0.311E+00 -.119E+03   -.259E-02 0.223E-01 0.916E+00   -.117E-03 -.132E-04 0.125E-01
   -.278E+01 -.152E+01 0.118E+03   0.301E+01 0.168E+01 -.118E+03   -.223E+00 -.168E+00 0.782E+00   -.287E-03 -.177E-03 0.123E-01
   0.171E+01 -.337E+00 0.119E+03   -.212E+01 0.580E+00 -.119E+03   0.401E+00 -.245E+00 0.780E+00   0.405E-03 -.218E-03 0.121E-01
   -.783E+01 -.108E+00 -.149E+04   0.795E+01 0.113E+00 0.149E+04   -.479E+00 -.195E-01 -.234E+01   -.312E-03 -.249E-03 0.560E-02
   0.683E+00 -.211E+01 -.160E+04   -.875E+00 0.201E+01 0.160E+04   0.190E+00 0.117E+00 0.764E+00   0.816E-03 -.243E-04 0.604E-02
   -.210E+01 0.201E+01 -.161E+04   0.198E+01 -.205E+01 0.161E+04   0.222E+00 -.181E-01 0.104E+01   0.272E-03 0.623E-03 0.620E-02
   0.108E+01 0.223E+00 -.161E+04   -.104E+01 -.694E-01 0.161E+04   0.670E-01 -.103E+00 0.106E+01   -.219E-03 -.301E-03 0.647E-02
   0.524E+02 -.179E-01 -.139E+04   -.922E+02 0.479E-01 0.140E+04   0.398E+02 -.207E-01 -.963E+01   0.106E-02 0.152E-05 -.203E-02
   -.757E+02 0.190E-01 -.251E+03   0.834E+02 -.233E-01 0.255E+03   -.759E+01 0.326E-02 -.307E+01   -.316E-05 -.489E-06 -.413E-03
 -----------------------------------------------------------------------------------------------
   -.325E+02 0.302E-01 0.147E+02   -.142E-13 -.977E-14 -.117E-11   0.325E+02 -.302E-01 -.148E+02   0.163E-02 0.279E-04 0.923E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024255     -0.006868     -0.928367
      4.15779      0.80017      8.00000         0.013567     -0.015533     -0.939255
      2.77186      3.20067      8.00000        -0.014694      0.022808     -0.979529
      5.54372      3.20067      8.00000        -0.011275     -0.002398     -1.572978
      5.54372      1.60033     10.26321         0.015668     -0.005896      1.095657
      2.77186      1.60033     10.26321         0.009567      0.012027      0.910549
      6.92965      4.00083     10.26321         0.010529     -0.005775      1.023700
      4.15779      4.00083     10.26321        -0.009301     -0.002172      1.137150
      0.04650      0.00046     12.72532        -0.359447     -0.014524     -0.082798
      5.56477      4.79773     12.64698        -0.000768      0.017793      0.066622
      1.39578      2.40801     12.64864         0.102451     -0.058027      0.080524
      4.17082      2.39570     12.65362         0.103155      0.050337      0.065533
      5.36569      0.00060     14.69913         0.074562      0.009335     -0.025802
      0.73565      0.00013     15.04568         0.090242     -0.001105      0.148995
 -----------------------------------------------------------------------------------
    total drift:                                0.000322      0.000016     -0.000130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.25060270 eV

  energy  without entropy=      -80.22492463  energy(sigma->0) =      -80.23776366
 d Force = 0.6058123E-02[ 0.250E-02, 0.962E-02]  d Energy = 0.6108810E-02-0.507E-04
 d Force = 0.5108550E+01[ 0.510E+01, 0.512E+01]  d Ewald  = 0.5108641E+01-0.909E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0397: real time      3.0401


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.006109  1 .order   -0.006058   -0.009620   -0.002496
  (g-gl).g = 0.103E-02      g.g   = 0.237E-01  gl.gl    = 0.653E-01
 g(Force)  = 0.237E-01   g(Stress)= 0.000E+00 ortho     =-0.959E-03
 gamma     =   0.01580
 trial     =   0.40540
 opt step  =   0.53980  (harmonic =   0.54744) maximal distance =0.00913433
 next E    =   -80.251018   (d E  =  -0.00652)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2896: real time      0.2898
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3348: real time      0.3348
     LOOP+:  cpu time     76.4139: real time     76.4294


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9039: real time      2.9041
     EDDAV:  cpu time      2.2899: real time      2.2905
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3343: real time      0.3344
    MIXING:  cpu time      0.1013: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time      5.7428: real time      5.7438

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3912325E-03  (-0.5607611E-02)
 number of electron     127.0000012 magnetization       1.1798408
 augmentation part       37.9316296 magnetization       0.6136521

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027025 electrons x Angstroem
 Tr[quadrupol]      -637.548410

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.332068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73145E-02    rms(broyden)= 0.73062E-02
  rms(prec ) = 0.79003E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79047725
  Ewald energy   TEWEN  =     28916.16171645
  -Hartree energ DENC   =    -38392.85166593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10616108
  PAW double counting   =     11068.09332626   -10762.00175268
  entropy T*S    EENTRO =        -0.02565392
  eigenvalues    EBANDS =      -441.74157430
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25099295 eV

  energy without entropy =      -80.22533903  energy(sigma->0) =      -80.23816599


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.9036: real time      2.9043
     EDDAV:  cpu time      2.3424: real time      2.3427
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3308: real time      0.3309
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.7922: real time      5.7934

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7172225E-04  (-0.1200561E-03)
 number of electron     127.0000012 magnetization       1.1801635
 augmentation part       37.9336008 magnetization       0.6121625

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028669 electrons x Angstroem
 Tr[quadrupol]      -637.540221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000136 eV
 added-field ion interaction         -0.352266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66058E-02    rms(broyden)= 0.66034E-02
  rms(prec ) = 0.80116E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4689
  0.4689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.77026433
  Ewald energy   TEWEN  =     28916.16171645
  -Hartree energ DENC   =    -38392.74399535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.11430147
  PAW double counting   =     11067.99966605   -10761.90995137
  entropy T*S    EENTRO =        -0.02567747
  eigenvalues    EBANDS =      -441.83536161
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25106467 eV

  energy without entropy =      -80.22538720  energy(sigma->0) =      -80.23822593


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      2.9241: real time      2.9253
     EDDAV:  cpu time      2.3091: real time      2.3094
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3310: real time      0.3310
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.7803: real time      5.7819

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1704300E-04  (-0.2933927E-04)
 number of electron     127.0000012 magnetization       1.1801585
 augmentation part       37.9331835 magnetization       0.6154479

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025928 electrons x Angstroem
 Tr[quadrupol]      -637.544651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000111 eV
 added-field ion interaction         -0.318581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67324E-02    rms(broyden)= 0.67322E-02
  rms(prec ) = 0.93734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4617
  0.6296  0.2937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80397382
  Ewald energy   TEWEN  =     28916.16171645
  -Hartree energ DENC   =    -38392.81980423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.11293121
  PAW double counting   =     11068.18299509   -10762.09182489
  entropy T*S    EENTRO =        -0.02575214
  eigenvalues    EBANDS =      -441.79328985
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25108171 eV

  energy without entropy =      -80.22532957  energy(sigma->0) =      -80.23820564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1110
    SETDIJ:  cpu time      2.9029: real time      2.9033
     EDDAV:  cpu time      2.3099: real time      2.3104
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3515: real time      0.3515
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      5.7803: real time      5.7814

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.5296899E-04  (-0.1466813E-04)
 number of electron     127.0000012 magnetization       1.1801453
 augmentation part       37.9324260 magnetization       0.6143506

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028012 electrons x Angstroem
 Tr[quadrupol]      -637.545090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000130 eV
 added-field ion interaction         -0.344190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40446E-02    rms(broyden)= 0.40446E-02
  rms(prec ) = 0.48688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4717
  0.8759  0.3498  0.1894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.77834643
  Ewald energy   TEWEN  =     28916.16171645
  -Hartree energ DENC   =    -38392.85650078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.11264400
  PAW double counting   =     11068.28217135   -10762.19014655
  entropy T*S    EENTRO =        -0.02563147
  eigenvalues    EBANDS =      -441.73160101
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25102874 eV

  energy without entropy =      -80.22539727  energy(sigma->0) =      -80.23821301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1195: real time      0.1195
    SETDIJ:  cpu time      2.9083: real time      2.9087
     EDDAV:  cpu time      2.3513: real time      2.3516
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3313: real time      0.3313
    MIXING:  cpu time      0.1052: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      5.8163: real time      5.8172

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1046003E-04  (-0.2040399E-05)
 number of electron     127.0000012 magnetization       1.1804383
 augmentation part       37.9325797 magnetization       0.6135365

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027389 electrons x Angstroem
 Tr[quadrupol]      -637.544244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000124 eV
 added-field ion interaction         -0.336542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21141E-02    rms(broyden)= 0.21141E-02
  rms(prec ) = 0.21809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  1.7897  0.7050  0.3200  0.1854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78600031
  Ewald energy   TEWEN  =     28916.16171645
  -Hartree energ DENC   =    -38392.82658330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.11263704
  PAW double counting   =     11068.33876144   -10762.24650064
  entropy T*S    EENTRO =        -0.02570664
  eigenvalues    EBANDS =      -441.76931577
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25101828 eV

  energy without entropy =      -80.22531164  energy(sigma->0) =      -80.23816496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9046: real time      2.9051
     EDDAV:  cpu time      2.3670: real time      2.3674
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3828: real time      5.3837

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.8889037E-07  (-0.9243913E-06)
 number of electron     127.0000012 magnetization       1.1804383
 augmentation part       37.9325797 magnetization       0.6135365

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027585 electrons x Angstroem
 Tr[quadrupol]      -637.544063

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000126 eV
 added-field ion interaction         -0.338944 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78359665
  Ewald energy   TEWEN  =     28916.16171645
  -Hartree energ DENC   =    -38392.82706110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.11305626
  PAW double counting   =     11068.51510930   -10762.42277501
  entropy T*S    EENTRO =        -0.02565313
  eigenvalues    EBANDS =      -441.76698045
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25101819 eV

  energy without entropy =      -80.22536507  energy(sigma->0) =      -80.23819163


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7356       2 -73.7223       3 -73.7327       4 -73.7546       5 -74.1062
       6 -73.9298       7 -74.0986       8 -74.1061       9 -74.6232      10 -73.6341
      11 -73.6256      12 -73.6270      13 -75.2137      14 -39.0696
 
 
 
 E-fermi :   0.0847     XC(G=0):  -5.6302     alpha+bet : -5.6938

 val. band max:        0.0827800154   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.1373380328   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0545580174
 Fermi energy:         0.0847307422

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9159      1.00000
      2      -9.1759      1.00000
      3      -7.5896      1.00000
      4      -7.0669      1.00000
      5      -6.8126      1.00000
      6      -6.5868      1.00000
      7      -6.5726      1.00000
      8      -6.4896      1.00000
      9      -6.3554      1.00000
     10      -6.3514      1.00000
     11      -6.3006      1.00000
     12      -5.9124      1.00000
     13      -5.9066      1.00000
     14      -5.8447      1.00000
     15      -5.7781      1.00000
     16      -5.7633      1.00000
     17      -5.6659      1.00000
     18      -4.6397      1.00000
     19      -4.5424      1.00000
     20      -4.1340      1.00000
     21      -4.0082      1.00000
     22      -3.9567      1.00000
     23      -3.8748      1.00000
     24      -3.7713      1.00000
     25      -3.6294      1.00000
     26      -3.6269      1.00000
     27      -3.5624      1.00000
     28      -3.3189      1.00000
     29      -3.3129      1.00000
     30      -3.1925      1.00000
     31      -3.1890      1.00000
     32      -2.9768      1.00000
     33      -2.9339      1.00000
     34      -2.8728      1.00000
     35      -2.8536      1.00000
     36      -2.4264      1.00000
     37      -2.2641      1.00000
     38      -2.2223      1.00000
     39      -1.8918      1.00000
     40      -1.5584      1.00000
     41      -1.4434      1.00000
     42      -1.4075      1.00000
     43      -1.3927      1.00000
     44      -1.3449      1.00000
     45      -1.3372      1.00000
     46      -1.3123      1.00000
     47      -0.9298      1.00000
     48      -0.7708      1.00000
     49      -0.6882      1.00000
     50      -0.6059      1.00000
     51      -0.3584      1.00000
     52      -0.3248      1.00000
     53      -0.2431      1.00000
     54      -0.1926      1.00000
     55      -0.1774      1.00000
     56      -0.1018      1.00000
     57      -0.0902      1.00000
     58       0.0531      0.81448
     59       0.0815      0.53604
     60       0.0828      0.52200
     61       0.2285      0.00002
     62       0.2625      0.00000
     63       0.2642      0.00000
     64       0.3959      0.00000
     65       0.3976      0.00000
     66       0.3990      0.00000
     67       0.4742      0.00000
     68       0.9874      0.00000
     69       1.1417      0.00000
     70       1.2823      0.00000
     71       1.6484      0.00000
     72       2.7198      0.00000
     73       2.7758      0.00000
     74       2.7936      0.00000
     75       2.8053      0.00000
     76       2.8272      0.00000
     77       2.8753      0.00000
     78       5.2398      0.00000
     79       5.6736      0.00000
     80       5.8533      0.00000
     81       5.8995      0.00000
     82       5.9591      0.00000
     83       6.0790      0.00000
     84       6.1146      0.00000
     85       6.3673      0.00000
     86       6.4687      0.00000
     87       6.8361      0.00000
     88       6.8811      0.00000
     89       7.7604      0.00000
     90       7.9516      0.00000
     91       8.5452      0.00000
     92       9.2123      0.00000
     93       9.4642      0.00000
     94       9.8427      0.00000
     95      10.1978      0.00000
     96      10.6426      0.00000
     97      10.8176      0.00000
     98      10.9191      0.00000
     99      11.0447      0.00000
    100      11.0638      0.00000
    101      11.1093      0.00000
    102      11.1488      0.00000
    103      11.2279      0.00000
    104      11.4815      0.00000
    105      11.9640      0.00000
    106      12.0377      0.00000
    107      12.0874      0.00000
    108      12.2014      0.00000
    109      12.4358      0.00000
    110      12.4510      0.00000
    111      12.5049      0.00000
    112      12.7420      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9145      1.00000
      2      -7.4127      1.00000
      3      -7.3277      1.00000
      4      -6.6986      1.00000
      5      -6.0816      1.00000
      6      -6.0162      1.00000
      7      -5.7044      1.00000
      8      -5.6407      1.00000
      9      -5.5211      1.00000
     10      -5.5185      1.00000
     11      -5.3815      1.00000
     12      -5.3431      1.00000
     13      -5.0542      1.00000
     14      -5.0093      1.00000
     15      -4.8376      1.00000
     16      -4.7211      1.00000
     17      -4.6495      1.00000
     18      -4.6389      1.00000
     19      -4.4036      1.00000
     20      -4.3105      1.00000
     21      -4.2276      1.00000
     22      -4.1730      1.00000
     23      -4.1487      1.00000
     24      -4.1286      1.00000
     25      -3.9380      1.00000
     26      -3.7223      1.00000
     27      -3.6070      1.00000
     28      -3.5847      1.00000
     29      -3.4763      1.00000
     30      -3.3771      1.00000
     31      -3.3419      1.00000
     32      -3.3001      1.00000
     33      -3.1928      1.00000
     34      -3.0531      1.00000
     35      -3.0164      1.00000
     36      -2.9768      1.00000
     37      -2.9331      1.00000
     38      -2.9093      1.00000
     39      -2.8245      1.00000
     40      -2.6604      1.00000
     41      -2.6228      1.00000
     42      -2.5299      1.00000
     43      -2.4524      1.00000
     44      -2.1850      1.00000
     45      -2.1560      1.00000
     46      -2.0656      1.00000
     47      -1.8598      1.00000
     48      -1.8328      1.00000
     49      -1.7495      1.00000
     50      -1.7222      1.00000
     51      -1.6294      1.00000
     52      -1.5811      1.00000
     53      -1.5341      1.00000
     54      -1.4586      1.00000
     55      -1.4570      1.00000
     56      -1.2888      1.00000
     57      -0.8970      1.00000
     58      -0.8612      1.00000
     59      -0.8177      1.00000
     60      -0.7335      1.00000
     61      -0.5146      1.00000
     62      -0.4500      1.00000
     63      -0.2042      1.00000
     64      -0.1208      1.00000
     65      -0.0342      0.99962
     66       0.0391      0.90136
     67       0.1467      0.03971
     68       0.5223      0.00000
     69       1.5427      0.00000
     70       2.0504      0.00000
     71       2.1341      0.00000
     72       2.2221      0.00000
     73       3.0187      0.00000
     74       3.0326      0.00000
     75       4.5939      0.00000
     76       4.7164      0.00000
     77       4.8506      0.00000
     78       5.4580      0.00000
     79       6.3733      0.00000
     80       6.8386      0.00000
     81       7.3099      0.00000
     82       7.4383      0.00000
     83       7.5239      0.00000
     84       7.5659      0.00000
     85       7.7320      0.00000
     86       7.8544      0.00000
     87       7.9985      0.00000
     88       8.0078      0.00000
     89       8.2955      0.00000
     90       8.5919      0.00000
     91       9.1794      0.00000
     92       9.4049      0.00000
     93       9.4549      0.00000
     94       9.6127      0.00000
     95       9.6966      0.00000
     96       9.8419      0.00000
     97       9.9746      0.00000
     98      10.0609      0.00000
     99      10.5068      0.00000
    100      10.6788      0.00000
    101      10.8930      0.00000
    102      11.0175      0.00000
    103      11.4547      0.00000
    104      11.5561      0.00000
    105      11.8574      0.00000
    106      12.1097      0.00000
    107      12.2578      0.00000
    108      12.5222      0.00000
    109      12.5535      0.00000
    110      12.6822      0.00000
    111      12.7711      0.00000
    112      12.8911      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9145      1.00000
      2      -7.4277      1.00000
      3      -7.3303      1.00000
      4      -6.6737      1.00000
      5      -6.0763      1.00000
      6      -6.0548      1.00000
      7      -5.6972      1.00000
      8      -5.6242      1.00000
      9      -5.5347      1.00000
     10      -5.5052      1.00000
     11      -5.3846      1.00000
     12      -5.3418      1.00000
     13      -5.0668      1.00000
     14      -5.0079      1.00000
     15      -4.9016      1.00000
     16      -4.7316      1.00000
     17      -4.6343      1.00000
     18      -4.6243      1.00000
     19      -4.4307      1.00000
     20      -4.3275      1.00000
     21      -4.2135      1.00000
     22      -4.1865      1.00000
     23      -4.1282      1.00000
     24      -4.1039      1.00000
     25      -3.8841      1.00000
     26      -3.6955      1.00000
     27      -3.6609      1.00000
     28      -3.5665      1.00000
     29      -3.4504      1.00000
     30      -3.3638      1.00000
     31      -3.3248      1.00000
     32      -3.2957      1.00000
     33      -3.1774      1.00000
     34      -3.0424      1.00000
     35      -3.0195      1.00000
     36      -2.9688      1.00000
     37      -2.9433      1.00000
     38      -2.8996      1.00000
     39      -2.8023      1.00000
     40      -2.6621      1.00000
     41      -2.6343      1.00000
     42      -2.5399      1.00000
     43      -2.5179      1.00000
     44      -2.1729      1.00000
     45      -2.1593      1.00000
     46      -2.0758      1.00000
     47      -1.8428      1.00000
     48      -1.8230      1.00000
     49      -1.7441      1.00000
     50      -1.7245      1.00000
     51      -1.6280      1.00000
     52      -1.5867      1.00000
     53      -1.5359      1.00000
     54      -1.4597      1.00000
     55      -1.4411      1.00000
     56      -1.2832      1.00000
     57      -0.9148      1.00000
     58      -0.8545      1.00000
     59      -0.8255      1.00000
     60      -0.7204      1.00000
     61      -0.5327      1.00000
     62      -0.4474      1.00000
     63      -0.1986      1.00000
     64      -0.1251      1.00000
     65      -0.0271      0.99922
     66       0.0650      0.71129
     67       0.1373      0.06838
     68       0.4773      0.00000
     69       1.5371      0.00000
     70       2.0475      0.00000
     71       2.1309      0.00000
     72       2.2015      0.00000
     73       3.0208      0.00000
     74       3.0405      0.00000
     75       4.5412      0.00000
     76       4.7300      0.00000
     77       4.8472      0.00000
     78       5.4954      0.00000
     79       6.3866      0.00000
     80       6.8397      0.00000
     81       7.3100      0.00000
     82       7.4353      0.00000
     83       7.4826      0.00000
     84       7.5677      0.00000
     85       7.7212      0.00000
     86       7.8853      0.00000
     87       7.9924      0.00000
     88       8.0149      0.00000
     89       8.3458      0.00000
     90       8.5147      0.00000
     91       9.1553      0.00000
     92       9.3870      0.00000
     93       9.5213      0.00000
     94       9.6528      0.00000
     95       9.7116      0.00000
     96       9.8842      0.00000
     97      10.0055      0.00000
     98      10.0414      0.00000
     99      10.4522      0.00000
    100      10.6385      0.00000
    101      10.8767      0.00000
    102      10.9974      0.00000
    103      11.3868      0.00000
    104      11.6326      0.00000
    105      11.9255      0.00000
    106      12.1391      0.00000
    107      12.2807      0.00000
    108      12.4726      0.00000
    109      12.6667      0.00000
    110      12.7018      0.00000
    111      12.7303      0.00000
    112      12.8275      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9147      1.00000
      2      -7.4267      1.00000
      3      -7.3255      1.00000
      4      -6.6847      1.00000
      5      -6.0710      1.00000
      6      -6.0484      1.00000
      7      -5.7071      1.00000
      8      -5.6359      1.00000
      9      -5.5209      1.00000
     10      -5.5060      1.00000
     11      -5.3965      1.00000
     12      -5.3072      1.00000
     13      -5.0556      1.00000
     14      -4.9996      1.00000
     15      -4.8840      1.00000
     16      -4.7415      1.00000
     17      -4.6433      1.00000
     18      -4.6210      1.00000
     19      -4.4143      1.00000
     20      -4.2574      1.00000
     21      -4.2509      1.00000
     22      -4.1770      1.00000
     23      -4.1215      1.00000
     24      -4.0371      1.00000
     25      -3.9738      1.00000
     26      -3.7865      1.00000
     27      -3.5961      1.00000
     28      -3.5624      1.00000
     29      -3.4723      1.00000
     30      -3.3699      1.00000
     31      -3.3293      1.00000
     32      -3.3002      1.00000
     33      -3.1787      1.00000
     34      -3.0456      1.00000
     35      -3.0237      1.00000
     36      -2.9937      1.00000
     37      -2.9407      1.00000
     38      -2.9092      1.00000
     39      -2.7916      1.00000
     40      -2.6761      1.00000
     41      -2.6517      1.00000
     42      -2.5783      1.00000
     43      -2.5313      1.00000
     44      -2.2078      1.00000
     45      -2.1650      1.00000
     46      -2.1422      1.00000
     47      -1.8458      1.00000
     48      -1.8181      1.00000
     49      -1.7448      1.00000
     50      -1.7256      1.00000
     51      -1.6249      1.00000
     52      -1.5818      1.00000
     53      -1.4580      1.00000
     54      -1.4504      1.00000
     55      -1.4167      1.00000
     56      -1.0501      1.00000
     57      -1.0371      1.00000
     58      -0.8850      1.00000
     59      -0.8317      1.00000
     60      -0.8140      1.00000
     61      -0.4896      1.00000
     62      -0.3596      1.00000
     63      -0.2026      1.00000
     64      -0.1615      1.00000
     65      -0.0314      0.99949
     66       0.0641      0.72052
     67       0.1429      0.04988
     68       0.4960      0.00000
     69       1.5706      0.00000
     70       2.0375      0.00000
     71       2.1129      0.00000
     72       2.1831      0.00000
     73       2.9895      0.00000
     74       3.0474      0.00000
     75       4.5519      0.00000
     76       4.6607      0.00000
     77       4.8512      0.00000
     78       5.4607      0.00000
     79       6.4640      0.00000
     80       6.7472      0.00000
     81       7.4176      0.00000
     82       7.4437      0.00000
     83       7.4619      0.00000
     84       7.5106      0.00000
     85       7.6602      0.00000
     86       7.8511      0.00000
     87       8.0016      0.00000
     88       8.0216      0.00000
     89       8.3356      0.00000
     90       8.6737      0.00000
     91       9.1582      0.00000
     92       9.3671      0.00000
     93       9.5757      0.00000
     94       9.6859      0.00000
     95       9.7638      0.00000
     96       9.7877      0.00000
     97       9.9827      0.00000
     98      10.1991      0.00000
     99      10.4929      0.00000
    100      10.6940      0.00000
    101      10.9539      0.00000
    102      11.1018      0.00000
    103      11.4611      0.00000
    104      11.6716      0.00000
    105      11.8931      0.00000
    106      12.0808      0.00000
    107      12.3800      0.00000
    108      12.4022      0.00000
    109      12.5906      0.00000
    110      12.6772      0.00000
    111      12.7962      0.00000
    112      12.8753      0.00000
 Fermi energy:         0.0847307422

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9045      1.00000
      2      -9.1591      1.00000
      3      -7.5824      1.00000
      4      -7.0196      1.00000
      5      -6.7816      1.00000
      6      -6.5051      1.00000
      7      -6.4799      1.00000
      8      -6.4164      1.00000
      9      -6.3223      1.00000
     10      -6.3181      1.00000
     11      -6.2612      1.00000
     12      -5.8935      1.00000
     13      -5.8881      1.00000
     14      -5.8261      1.00000
     15      -5.7193      1.00000
     16      -5.7039      1.00000
     17      -5.6084      1.00000
     18      -4.6145      1.00000
     19      -4.5215      1.00000
     20      -4.1086      1.00000
     21      -3.9629      1.00000
     22      -3.8924      1.00000
     23      -3.8063      1.00000
     24      -3.6981      1.00000
     25      -3.5038      1.00000
     26      -3.5006      1.00000
     27      -3.4893      1.00000
     28      -3.2656      1.00000
     29      -3.2569      1.00000
     30      -3.1633      1.00000
     31      -3.1602      1.00000
     32      -2.9535      1.00000
     33      -2.8648      1.00000
     34      -2.7988      1.00000
     35      -2.7969      1.00000
     36      -2.3898      1.00000
     37      -2.2410      1.00000
     38      -2.1967      1.00000
     39      -1.8237      1.00000
     40      -1.5252      1.00000
     41      -1.3967      1.00000
     42      -1.3358      1.00000
     43      -1.3216      1.00000
     44      -1.3177      1.00000
     45      -1.2601      1.00000
     46      -1.2360      1.00000
     47      -0.8846      1.00000
     48      -0.7376      1.00000
     49      -0.6579      1.00000
     50      -0.5593      1.00000
     51      -0.2884      1.00000
     52      -0.2580      1.00000
     53      -0.1859      1.00000
     54      -0.1438      1.00000
     55      -0.1261      1.00000
     56      -0.0343      0.99962
     57      -0.0204      0.99853
     58       0.2135      0.00014
     59       0.2201      0.00006
     60       0.2264      0.00003
     61       0.2763      0.00000
     62       0.3051      0.00000
     63       0.3076      0.00000
     64       0.4387      0.00000
     65       0.4788      0.00000
     66       0.4844      0.00000
     67       0.5022      0.00000
     68       1.0046      0.00000
     69       1.1491      0.00000
     70       1.2923      0.00000
     71       1.6650      0.00000
     72       2.7550      0.00000
     73       2.8100      0.00000
     74       2.8443      0.00000
     75       2.8489      0.00000
     76       2.8859      0.00000
     77       2.9129      0.00000
     78       5.2685      0.00000
     79       5.6564      0.00000
     80       5.8819      0.00000
     81       5.9291      0.00000
     82       6.0186      0.00000
     83       6.1098      0.00000
     84       6.1395      0.00000
     85       6.4699      0.00000
     86       6.5251      0.00000
     87       6.8897      0.00000
     88       6.9329      0.00000
     89       7.7996      0.00000
     90       7.9843      0.00000
     91       8.5910      0.00000
     92       9.2268      0.00000
     93       9.4767      0.00000
     94       9.8573      0.00000
     95      10.2250      0.00000
     96      10.6627      0.00000
     97      10.8422      0.00000
     98      10.9437      0.00000
     99      11.0486      0.00000
    100      11.0618      0.00000
    101      11.1083      0.00000
    102      11.1598      0.00000
    103      11.2682      0.00000
    104      11.5099      0.00000
    105      11.9874      0.00000
    106      12.0669      0.00000
    107      12.1190      0.00000
    108      12.2564      0.00000
    109      12.4729      0.00000
    110      12.4953      0.00000
    111      12.5635      0.00000
    112      12.7682      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9031      1.00000
      2      -7.3934      1.00000
      3      -7.3044      1.00000
      4      -6.6873      1.00000
      5      -6.0615      1.00000
      6      -5.9898      1.00000
      7      -5.6560      1.00000
      8      -5.5703      1.00000
      9      -5.4843      1.00000
     10      -5.4716      1.00000
     11      -5.3351      1.00000
     12      -5.2961      1.00000
     13      -4.9668      1.00000
     14      -4.9001      1.00000
     15      -4.7788      1.00000
     16      -4.6793      1.00000
     17      -4.6064      1.00000
     18      -4.6008      1.00000
     19      -4.3617      1.00000
     20      -4.2808      1.00000
     21      -4.1592      1.00000
     22      -4.1140      1.00000
     23      -4.0863      1.00000
     24      -4.0657      1.00000
     25      -3.8705      1.00000
     26      -3.6737      1.00000
     27      -3.5562      1.00000
     28      -3.5530      1.00000
     29      -3.4332      1.00000
     30      -3.3322      1.00000
     31      -3.3040      1.00000
     32      -3.2520      1.00000
     33      -3.1613      1.00000
     34      -3.0108      1.00000
     35      -2.9796      1.00000
     36      -2.9351      1.00000
     37      -2.8948      1.00000
     38      -2.8727      1.00000
     39      -2.7752      1.00000
     40      -2.6152      1.00000
     41      -2.5557      1.00000
     42      -2.4487      1.00000
     43      -2.4222      1.00000
     44      -2.0982      1.00000
     45      -2.0391      1.00000
     46      -1.9858      1.00000
     47      -1.8199      1.00000
     48      -1.7782      1.00000
     49      -1.7214      1.00000
     50      -1.6557      1.00000
     51      -1.5897      1.00000
     52      -1.5281      1.00000
     53      -1.4952      1.00000
     54      -1.4065      1.00000
     55      -1.3914      1.00000
     56      -1.2263      1.00000
     57      -0.8379      1.00000
     58      -0.7734      1.00000
     59      -0.7678      1.00000
     60      -0.6713      1.00000
     61      -0.4660      1.00000
     62      -0.3855      1.00000
     63      -0.1500      1.00000
     64      -0.0645      0.99999
     65       0.0394      0.89996
     66       0.1664      0.01044
     67       0.2363      0.00001
     68       0.5805      0.00000
     69       1.5932      0.00000
     70       2.1281      0.00000
     71       2.1978      0.00000
     72       2.2739      0.00000
     73       3.0455      0.00000
     74       3.0674      0.00000
     75       4.6159      0.00000
     76       4.7482      0.00000
     77       4.8877      0.00000
     78       5.4933      0.00000
     79       6.3916      0.00000
     80       6.8546      0.00000
     81       7.2892      0.00000
     82       7.4782      0.00000
     83       7.5578      0.00000
     84       7.5928      0.00000
     85       7.8388      0.00000
     86       7.9315      0.00000
     87       8.0181      0.00000
     88       8.0366      0.00000
     89       8.3201      0.00000
     90       8.6264      0.00000
     91       9.2022      0.00000
     92       9.4389      0.00000
     93       9.4794      0.00000
     94       9.6551      0.00000
     95       9.7247      0.00000
     96       9.8691      0.00000
     97      10.0047      0.00000
     98      10.0898      0.00000
     99      10.5216      0.00000
    100      10.6782      0.00000
    101      10.9860      0.00000
    102      11.1095      0.00000
    103      11.4696      0.00000
    104      11.5694      0.00000
    105      11.8838      0.00000
    106      12.1458      0.00000
    107      12.2999      0.00000
    108      12.5672      0.00000
    109      12.5898      0.00000
    110      12.7247      0.00000
    111      12.8176      0.00000
    112      12.9196      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9031      1.00000
      2      -7.4069      1.00000
      3      -7.3075      1.00000
      4      -6.6627      1.00000
      5      -6.0556      1.00000
      6      -6.0291      1.00000
      7      -5.6429      1.00000
      8      -5.5615      1.00000
      9      -5.4948      1.00000
     10      -5.4588      1.00000
     11      -5.3365      1.00000
     12      -5.2942      1.00000
     13      -4.9887      1.00000
     14      -4.8995      1.00000
     15      -4.8417      1.00000
     16      -4.6873      1.00000
     17      -4.5962      1.00000
     18      -4.5848      1.00000
     19      -4.3776      1.00000
     20      -4.2985      1.00000
     21      -4.1383      1.00000
     22      -4.1207      1.00000
     23      -4.0979      1.00000
     24      -4.0182      1.00000
     25      -3.8267      1.00000
     26      -3.6466      1.00000
     27      -3.6296      1.00000
     28      -3.5105      1.00000
     29      -3.4164      1.00000
     30      -3.3128      1.00000
     31      -3.2919      1.00000
     32      -3.2402      1.00000
     33      -3.1504      1.00000
     34      -3.0010      1.00000
     35      -2.9837      1.00000
     36      -2.9249      1.00000
     37      -2.9038      1.00000
     38      -2.8629      1.00000
     39      -2.7533      1.00000
     40      -2.6140      1.00000
     41      -2.5690      1.00000
     42      -2.4883      1.00000
     43      -2.4565      1.00000
     44      -2.0864      1.00000
     45      -2.0502      1.00000
     46      -1.9922      1.00000
     47      -1.7944      1.00000
     48      -1.7797      1.00000
     49      -1.7007      1.00000
     50      -1.6695      1.00000
     51      -1.5897      1.00000
     52      -1.5272      1.00000
     53      -1.5018      1.00000
     54      -1.4072      1.00000
     55      -1.3747      1.00000
     56      -1.2205      1.00000
     57      -0.8550      1.00000
     58      -0.7768      1.00000
     59      -0.7631      1.00000
     60      -0.6598      1.00000
     61      -0.4835      1.00000
     62      -0.3863      1.00000
     63      -0.1449      1.00000
     64      -0.0664      0.99999
     65       0.0483      0.84853
     66       0.1901      0.00144
     67       0.2329      0.00001
     68       0.5289      0.00000
     69       1.5875      0.00000
     70       2.1227      0.00000
     71       2.1976      0.00000
     72       2.2529      0.00000
     73       3.0448      0.00000
     74       3.0777      0.00000
     75       4.5644      0.00000
     76       4.7619      0.00000
     77       4.8857      0.00000
     78       5.5275      0.00000
     79       6.4077      0.00000
     80       6.8547      0.00000
     81       7.2892      0.00000
     82       7.4748      0.00000
     83       7.5190      0.00000
     84       7.5911      0.00000
     85       7.8292      0.00000
     86       7.9653      0.00000
     87       8.0122      0.00000
     88       8.0418      0.00000
     89       8.3709      0.00000
     90       8.5456      0.00000
     91       9.1772      0.00000
     92       9.4259      0.00000
     93       9.5472      0.00000
     94       9.6894      0.00000
     95       9.7490      0.00000
     96       9.9140      0.00000
     97      10.0321      0.00000
     98      10.0641      0.00000
     99      10.4655      0.00000
    100      10.6339      0.00000
    101      10.9874      0.00000
    102      11.0799      0.00000
    103      11.3952      0.00000
    104      11.6464      0.00000
    105      11.9564      0.00000
    106      12.1757      0.00000
    107      12.3215      0.00000
    108      12.5116      0.00000
    109      12.7101      0.00000
    110      12.7444      0.00000
    111      12.7771      0.00000
    112      12.8564      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9033      1.00000
      2      -7.4069      1.00000
      3      -7.3027      1.00000
      4      -6.6729      1.00000
      5      -6.0503      1.00000
      6      -6.0240      1.00000
      7      -5.6574      1.00000
      8      -5.5706      1.00000
      9      -5.4774      1.00000
     10      -5.4636      1.00000
     11      -5.3497      1.00000
     12      -5.2599      1.00000
     13      -4.9702      1.00000
     14      -4.8917      1.00000
     15      -4.8240      1.00000
     16      -4.6991      1.00000
     17      -4.6016      1.00000
     18      -4.5837      1.00000
     19      -4.3651      1.00000
     20      -4.2150      1.00000
     21      -4.1885      1.00000
     22      -4.1037      1.00000
     23      -4.0834      1.00000
     24      -3.9725      1.00000
     25      -3.9167      1.00000
     26      -3.7296      1.00000
     27      -3.5708      1.00000
     28      -3.5055      1.00000
     29      -3.4344      1.00000
     30      -3.3230      1.00000
     31      -3.2949      1.00000
     32      -3.2466      1.00000
     33      -3.1501      1.00000
     34      -3.0023      1.00000
     35      -2.9820      1.00000
     36      -2.9519      1.00000
     37      -2.9018      1.00000
     38      -2.8730      1.00000
     39      -2.7407      1.00000
     40      -2.6417      1.00000
     41      -2.6082      1.00000
     42      -2.5218      1.00000
     43      -2.4490      1.00000
     44      -2.1478      1.00000
     45      -2.0584      1.00000
     46      -2.0135      1.00000
     47      -1.7958      1.00000
     48      -1.7774      1.00000
     49      -1.6967      1.00000
     50      -1.6749      1.00000
     51      -1.5873      1.00000
     52      -1.5232      1.00000
     53      -1.4043      1.00000
     54      -1.3887      1.00000
     55      -1.3785      1.00000
     56      -0.9836      1.00000
     57      -0.9768      1.00000
     58      -0.8192      1.00000
     59      -0.7655      1.00000
     60      -0.7458      1.00000
     61      -0.4367      1.00000
     62      -0.3084      1.00000
     63      -0.1461      1.00000
     64      -0.1021      1.00000
     65       0.0437      0.87683
     66       0.1844      0.00240
     67       0.2362      0.00001
     68       0.5502      0.00000
     69       1.6203      0.00000
     70       2.1017      0.00000
     71       2.1820      0.00000
     72       2.2400      0.00000
     73       3.0129      0.00000
     74       3.0847      0.00000
     75       4.5798      0.00000
     76       4.6840      0.00000
     77       4.8897      0.00000
     78       5.4972      0.00000
     79       6.4803      0.00000
     80       6.7667      0.00000
     81       7.4095      0.00000
     82       7.4414      0.00000
     83       7.4992      0.00000
     84       7.5411      0.00000
     85       7.7668      0.00000
     86       7.9545      0.00000
     87       8.0198      0.00000
     88       8.0473      0.00000
     89       8.3604      0.00000
     90       8.7107      0.00000
     91       9.1809      0.00000
     92       9.4020      0.00000
     93       9.6030      0.00000
     94       9.7378      0.00000
     95       9.7887      0.00000
     96       9.8178      0.00000
     97      10.0072      0.00000
     98      10.2198      0.00000
     99      10.5205      0.00000
    100      10.6941      0.00000
    101      11.0469      0.00000
    102      11.1810      0.00000
    103      11.4759      0.00000
    104      11.6912      0.00000
    105      11.9175      0.00000
    106      12.1166      0.00000
    107      12.4167      0.00000
    108      12.4440      0.00000
    109      12.6219      0.00000
    110      12.7234      0.00000
    111      12.8466      0.00000
    112      12.8977      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.004
  0.005  -6.516   0.004  -0.001  -0.012   0.005  -6.618   0.003
 -0.004   0.004  -6.501   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.001   0.006  -6.517   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.789   0.005  -0.004  -0.007  -0.001  -6.870   0.005  -0.004
  0.005  -6.618   0.003  -0.001  -0.012   0.005  -6.704   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.004   0.003  -6.690
 -0.007  -0.001   0.006  -6.619   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.011  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.002  -0.087  -0.005  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.674   0.006  -0.001  -0.006   0.001  -6.771   0.006  -0.001
  0.006  -6.501   0.003   0.001  -0.012   0.006  -6.604   0.003
 -0.001   0.003  -6.480   0.006  -0.001  -0.001   0.003  -6.583
 -0.006   0.001   0.006  -6.500   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.001   0.006  -6.674   0.001  -0.012  -0.001
 -6.771   0.006  -0.001  -0.005   0.001  -6.853   0.006  -0.001
  0.006  -6.604   0.003   0.001  -0.012   0.006  -6.690   0.003
 -0.001   0.003  -6.583   0.006  -0.001  -0.001   0.003  -6.670
 -0.005   0.001   0.006  -6.602   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.001   0.006  -6.772   0.001  -0.011  -0.001
  0.000  -0.002  -0.059  -0.004  -0.000   0.000  -0.002  -0.058
  0.000  -0.003  -0.087  -0.006  -0.000   0.000  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.529   0.024  -0.086  -0.187  -0.015  -1.699  -0.017   0.058   0.010   0.010  -0.007   0.000   0.002  -0.000  -0.056  -0.000
  0.024   4.627   0.072  -0.047  -0.212  -0.015  -2.690  -0.045   0.031   0.040   0.028  -0.012  -0.276  -0.002  -0.001   0.019
 -0.086   0.072   4.462   0.140  -0.054   0.061  -0.046  -2.920  -0.091   0.038   1.040  -0.173   0.007  -0.380   0.003   0.000
 -0.187  -0.047   0.140   4.569   0.017   0.025   0.031  -0.089  -2.651  -0.010   0.055  -0.021  -0.001  -0.011  -0.278   0.000
 -0.015  -0.212  -0.054   0.017   2.553   0.010   0.028   0.036  -0.013  -1.714  -0.002  -0.001  -0.058  -0.000   0.001   0.003
 -1.699  -0.015   0.061   0.025   0.010   2.460   0.011  -0.042   0.105  -0.007   0.007  -0.001  -0.001  -0.000   0.055   0.000
 -0.017  -2.690  -0.046   0.031   0.028   0.011   2.640   0.030  -0.020   0.094  -0.015   0.004   0.264   0.001   0.001  -0.019
  0.058  -0.045  -2.920  -0.089   0.036  -0.042   0.030   3.155   0.059  -0.025  -0.831   0.082  -0.005   0.418  -0.002   0.000
  0.010   0.031  -0.091  -2.651  -0.013   0.105  -0.020   0.059   2.613   0.008  -0.029   0.008   0.001   0.006   0.266   0.000
  0.010   0.040   0.038  -0.010  -1.714  -0.007   0.094  -0.025   0.008   2.470   0.002  -0.000   0.056  -0.000  -0.000  -0.003
 -0.007   0.028   1.040   0.055  -0.002   0.007  -0.015  -0.831  -0.029   0.002   2.414  -0.501   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.173  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.501   0.126   0.000  -0.074   0.000  -0.000
  0.002  -0.276   0.007  -0.001  -0.058  -0.001   0.264  -0.005   0.001   0.056   0.000   0.000   0.256  -0.000  -0.002  -0.014
 -0.000  -0.002  -0.380  -0.011  -0.000  -0.000   0.001   0.418   0.006  -0.000   0.191  -0.074  -0.000   0.158   0.001   0.000
 -0.056  -0.001   0.003  -0.278   0.001   0.055   0.001  -0.002   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000  -0.000   0.014   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.169   0.028   0.100   0.038   0.056  -0.106  -0.017  -0.062  -0.023  -0.038   0.012  -0.003  -0.002  -0.004  -0.002   0.000
  0.028   0.065  -0.012   0.040   0.001  -0.018  -0.036   0.007  -0.025  -0.001  -0.005  -0.001   0.002   0.003  -0.001   0.000
  0.100  -0.012   0.166  -0.009   0.051  -0.068   0.007  -0.097   0.006  -0.035   0.020   0.001  -0.002  -0.010  -0.003   0.000
  0.038   0.040  -0.009   0.109   0.034  -0.025  -0.025   0.006  -0.064  -0.023  -0.006  -0.001  -0.001   0.004   0.001   0.000
  0.056   0.001   0.051   0.034   0.103  -0.038  -0.000  -0.032  -0.021  -0.062   0.006  -0.002   0.000  -0.002  -0.002   0.000
 -0.106  -0.018  -0.068  -0.025  -0.038   0.062   0.011   0.041   0.015   0.026  -0.008   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036   0.007  -0.025  -0.000   0.011   0.016  -0.005   0.016  -0.000   0.003   0.001  -0.002  -0.002   0.000  -0.000
 -0.062   0.007  -0.097   0.006  -0.032   0.041  -0.005   0.051  -0.004   0.021  -0.013  -0.000   0.001   0.005   0.002  -0.000
 -0.023  -0.025   0.006  -0.064  -0.021   0.015   0.016  -0.004   0.033   0.014   0.003   0.001   0.000  -0.003  -0.001  -0.000
 -0.038  -0.001  -0.035  -0.023  -0.062   0.026  -0.000   0.021   0.014   0.032  -0.004   0.001  -0.000   0.001   0.001  -0.000
  0.012  -0.005   0.020  -0.006   0.006  -0.008   0.003  -0.013   0.003  -0.004  -0.005   0.003  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001   0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.004   0.003  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.003   0.001  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.002  -0.001  -0.003   0.001  -0.002   0.002   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.010        -0.182
    CHARGE:  cpu time      0.4060: real time      0.4061
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7337: real time      2.7342
    STRESS:  cpu time      4.4774: real time      4.4785
    FORCOR:  cpu time      0.0609: real time      0.0609
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35663.87210 35582.46754-42330.19159    -2.40165     0.13337    10.11552
  Hartree 37667.01782 37651.09354-36925.29463    -0.74766     0.07023    -1.73743
  E(xc)    -562.94549  -563.31462  -568.94911    -0.02696    -0.00663     0.04268
  Local  -75544.31000-75471.18944 76925.81948     2.45807    -0.31724    -3.89203
  n-local    19.58530    19.85603    20.11534    -0.17338    -0.00081    -0.38037
  augment   623.28509   624.97591   665.44808     0.31934     0.05374     0.28616
  Kinetic  1843.88709  1866.63556  1952.61214     0.69304     0.09690    -3.93524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.48541   -18.35281    10.68237     0.12081     0.02956     0.49930
  in kB     -54.21178   -53.82290    31.32796     0.35429     0.08670     1.46428
  external pressure =      -25.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.643E-01 0.329E-01 0.187E+04   -.117E+00 -.489E-01 -.187E+04   0.322E-01 0.125E-01 -.118E+01   -.410E-02 -.328E-02 0.190E-01
   -.871E-01 -.140E-02 0.187E+04   0.120E+00 -.484E-01 -.187E+04   -.240E-01 0.365E-01 -.119E+01   0.411E-02 -.224E-02 0.183E-01
   -.513E-01 -.625E-01 0.187E+04   0.260E-02 0.117E+00 -.187E+04   0.331E-01 -.372E-01 -.124E+01   0.924E-03 0.511E-02 0.189E-01
   -.355E-01 0.998E-02 0.187E+04   -.428E-02 -.199E-01 -.187E+04   0.303E-01 0.709E-02 -.231E+01   -.966E-03 0.373E-03 0.238E-01
   0.421E+00 0.216E+01 0.118E+03   -.433E+00 -.255E+01 -.118E+03   0.266E-01 0.383E+00 0.861E+00   0.999E-03 0.867E-03 0.524E-01
   -.373E+00 -.321E+00 0.119E+03   0.385E+00 0.311E+00 -.119E+03   -.196E-02 0.223E-01 0.918E+00   -.671E-03 0.297E-07 0.525E-01
   -.271E+01 -.145E+01 0.118E+03   0.295E+01 0.162E+01 -.118E+03   -.226E+00 -.170E+00 0.781E+00   -.103E-02 -.115E-02 0.514E-01
   0.168E+01 -.350E+00 0.119E+03   -.208E+01 0.590E+00 -.119E+03   0.398E+00 -.243E+00 0.784E+00   0.519E-03 0.314E-03 0.533E-01
   -.801E+01 -.111E+00 -.149E+04   0.812E+01 0.116E+00 0.149E+04   -.462E+00 -.180E-01 -.233E+01   0.116E-01 -.966E-04 0.222E-01
   0.101E+01 -.208E+01 -.160E+04   -.119E+01 0.199E+01 0.160E+04   0.180E+00 0.115E+00 0.766E+00   -.684E-02 -.484E-02 0.277E-01
   -.202E+01 0.216E+01 -.161E+04   0.190E+01 -.220E+01 0.161E+04   0.213E+00 -.199E-01 0.104E+01   -.467E-02 -.896E-03 0.280E-01
   0.111E+01 0.514E-01 -.161E+04   -.107E+01 0.940E-01 0.161E+04   0.588E-01 -.101E+00 0.106E+01   0.323E-02 0.592E-02 0.273E-01
   0.526E+02 -.262E-01 -.139E+04   -.926E+02 0.595E-01 0.140E+04   0.400E+02 -.243E-01 -.956E+01   0.512E-02 0.113E-03 -.392E-02
   -.761E+02 0.228E-01 -.252E+03   0.841E+02 -.277E-01 0.255E+03   -.770E+01 0.369E-02 -.312E+01   0.127E-03 -.259E-04 -.144E-02
 -----------------------------------------------------------------------------------------------
   -.325E+02 0.322E-01 0.143E+02   -.142E-13 0.338E-14 0.171E-12   0.325E+02 -.324E-01 -.147E+02   0.830E-02 0.168E-03 0.390E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024203     -0.006781     -0.928822
      4.15779      0.80017      8.00000         0.013460     -0.015485     -0.939071
      2.77186      3.20067      8.00000        -0.014703      0.022673     -0.979205
      5.54372      3.20067      8.00000        -0.010539     -0.002447     -1.573731
      5.54372      1.60033     10.26321         0.015469     -0.005289      1.096440
      2.77186      1.60033     10.26321         0.009633      0.012057      0.912664
      6.92965      4.00083     10.26321         0.010115     -0.006170      1.025305
      4.15779      4.00083     10.26321        -0.008728     -0.002583      1.136513
      0.04481      0.00038     12.72486        -0.336811     -0.012920     -0.062540
      5.56485      4.79781     12.64731        -0.007036      0.016747      0.064683
      1.39627      2.40779     12.64901         0.095745     -0.058361      0.079366
      4.17131      2.39589     12.65394         0.096581      0.050617      0.063490
      5.36796      0.00064     14.69994        -0.106015      0.009125     -0.104666
      0.73405      0.00013     15.04554         0.267033     -0.001184      0.209573
 -----------------------------------------------------------------------------------
    total drift:                                0.000031     -0.000045      0.000227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.25101819 eV

  energy  without entropy=      -80.22536507  energy(sigma->0) =      -80.23819163
 d Force = 0.4161068E-03[ 0.468E-05, 0.828E-03]  d Energy = 0.4154912E-03 0.616E-06
 d Force = 0.1688382E+01[ 0.169E+01, 0.169E+01]  d Ewald  = 0.1688385E+01-0.341E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0343: real time      3.0346


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0013
    WAVPRE:  cpu time      0.2915: real time      0.2917
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3346: real time      0.3347
     LOOP+:  cpu time     48.8441: real time     48.8549


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.9040: real time      2.9043
     EDDAV:  cpu time      2.2710: real time      2.2715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3321: real time      0.3324
    MIXING:  cpu time      0.1014: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time      5.7196: real time      5.7207

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2985690E-02  (-0.2876814E-01)
 number of electron     127.0000012 magnetization       1.1802279
 augmentation part       37.9324743 magnetization       0.6151854

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027542 electrons x Angstroem
 Tr[quadrupol]      -637.594651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000126 eV
 added-field ion interaction         -0.338648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86485E-02    rms(broyden)= 0.86455E-02
  rms(prec ) = 0.88457E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78389333
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.75927355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10312621
  PAW double counting   =     11068.56485421   -10762.47255304
  entropy T*S    EENTRO =        -0.02569626
  eigenvalues    EBANDS =      -441.68193173
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25400397 eV

  energy without entropy =      -80.22830771  energy(sigma->0) =      -80.24115584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9038: real time      2.9042
     EDDAV:  cpu time      2.3399: real time      2.3402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3537: real time      0.3537
    MIXING:  cpu time      0.1029: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      5.8131: real time      5.8139

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.3436170E-03  (-0.3627405E-03)
 number of electron     127.0000012 magnetization       1.1804049
 augmentation part       37.9324596 magnetization       0.6131151

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027287 electrons x Angstroem
 Tr[quadrupol]      -637.594413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction         -0.335505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71241E-02    rms(broyden)= 0.71234E-02
  rms(prec ) = 0.74558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  0.5520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78703824
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.74558388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10313068
  PAW double counting   =     11068.00712127   -10761.91173932
  entropy T*S    EENTRO =        -0.02568384
  eigenvalues    EBANDS =      -441.70220759
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25434759 eV

  energy without entropy =      -80.22866375  energy(sigma->0) =      -80.24150567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1202: real time      0.1203
    SETDIJ:  cpu time      2.9016: real time      2.9020
     EDDAV:  cpu time      2.3903: real time      2.3906
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8488: real time      5.8496

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.2407591E-04  (-0.1530737E-04)
 number of electron     127.0000012 magnetization       1.1802464
 augmentation part       37.9322694 magnetization       0.6151823

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027352 electrons x Angstroem
 Tr[quadrupol]      -637.596471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000124 eV
 added-field ion interaction         -0.336313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55241E-02    rms(broyden)= 0.55240E-02
  rms(prec ) = 0.57603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  1.2077  0.3710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78623014
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.79602077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10251821
  PAW double counting   =     11067.80266816   -10761.70621967
  entropy T*S    EENTRO =        -0.02566583
  eigenvalues    EBANDS =      -441.65141061
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25432351 eV

  energy without entropy =      -80.22865769  energy(sigma->0) =      -80.24149060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9038: real time      2.9041
     EDDAV:  cpu time      2.3709: real time      2.3713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3403: real time      0.3403
    MIXING:  cpu time      0.1071: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time      5.8352: real time      5.8360

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2734704E-04  (-0.6199471E-05)
 number of electron     127.0000012 magnetization       1.1803777
 augmentation part       37.9325775 magnetization       0.6134799

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027211 electrons x Angstroem
 Tr[quadrupol]      -637.595758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction         -0.334578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30667E-02    rms(broyden)= 0.30667E-02
  rms(prec ) = 0.32149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0718
  2.1232  0.7556  0.3365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78796633
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.76643918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10237336
  PAW double counting   =     11067.45100139   -10761.35337283
  entropy T*S    EENTRO =        -0.02572308
  eigenvalues    EBANDS =      -441.68367901
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25429617 eV

  energy without entropy =      -80.22857309  energy(sigma->0) =      -80.24143463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1142
    SETDIJ:  cpu time      2.9028: real time      2.9038
     EDDAV:  cpu time      2.3843: real time      2.3848
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3519: real time      0.3519
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.8595: real time      5.8611

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4514193E-05  (-0.3837619E-05)
 number of electron     127.0000012 magnetization       1.1804030
 augmentation part       37.9325040 magnetization       0.6142485

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027861 electrons x Angstroem
 Tr[quadrupol]      -637.596319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000129 eV
 added-field ion interaction         -0.342560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29119E-02    rms(broyden)= 0.29119E-02
  rms(prec ) = 0.37658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9808
  2.4144  0.8144  0.3728  0.3217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.77997810
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.78738017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10282289
  PAW double counting   =     11067.14989098   -10761.05097044
  entropy T*S    EENTRO =        -0.02561667
  eigenvalues    EBANDS =      -441.65660222
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25430068 eV

  energy without entropy =      -80.22868401  energy(sigma->0) =      -80.24149235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.8993: real time      2.8998
     EDDAV:  cpu time      2.3142: real time      2.3144
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3336
    MIXING:  cpu time      0.1063: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.7636: real time      5.7646

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3492365E-05  (-0.2842706E-05)
 number of electron     127.0000012 magnetization       1.1804281
 augmentation part       37.9327245 magnetization       0.6141052

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026873 electrons x Angstroem
 Tr[quadrupol]      -637.596540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000120 eV
 added-field ion interaction         -0.330411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18591E-02    rms(broyden)= 0.18591E-02
  rms(prec ) = 0.25834E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8502
  2.3693  0.8538  0.4782  0.3470  0.2028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79213574
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.77927037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10275544
  PAW double counting   =     11067.09150337   -10760.99240178
  entropy T*S    EENTRO =        -0.02571696
  eigenvalues    EBANDS =      -441.67687948
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25429719 eV

  energy without entropy =      -80.22858022  energy(sigma->0) =      -80.24143871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9070: real time      2.9076
     EDDAV:  cpu time      2.0974: real time      2.0977
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1078: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time      5.5573: real time      5.5584

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4946683E-05  (-0.7523692E-06)
 number of electron     127.0000012 magnetization       1.1805319
 augmentation part       37.9325528 magnetization       0.6139292

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027340 electrons x Angstroem
 Tr[quadrupol]      -637.596665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000124 eV
 added-field ion interaction         -0.336161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64827E-03    rms(broyden)= 0.64826E-03
  rms(prec ) = 0.72528E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  2.3816  0.8304  0.8304  0.4208  0.3402  0.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78638168
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.78787411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10274018
  PAW double counting   =     11067.09502101   -10760.99576074
  entropy T*S    EENTRO =        -0.02570045
  eigenvalues    EBANDS =      -441.66267667
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25429224 eV

  energy without entropy =      -80.22859179  energy(sigma->0) =      -80.24144202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9089: real time      2.9093
     EDDAV:  cpu time      1.9954: real time      1.9958
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3491: real time      0.3492
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      5.4773: real time      5.4784

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2249624E-05  (-0.1245380E-06)
 number of electron     127.0000012 magnetization       1.1805827
 augmentation part       37.9325206 magnetization       0.6144349

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027247 electrons x Angstroem
 Tr[quadrupol]      -637.596964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction         -0.335021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45440E-03    rms(broyden)= 0.45438E-03
  rms(prec ) = 0.48412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8745
  2.4360  1.1381  1.1381  0.5112  0.3919  0.3238  0.1825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78752231
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.79273052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10269634
  PAW double counting   =     11067.09442620   -10760.99507786
  entropy T*S    EENTRO =        -0.02568549
  eigenvalues    EBANDS =      -441.65902233
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25429449 eV

  energy without entropy =      -80.22860901  energy(sigma->0) =      -80.24145175


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.9045: real time      2.9051
     EDDAV:  cpu time      1.9253: real time      1.9256
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3539: real time      0.3539
    MIXING:  cpu time      0.1109: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time      5.4082: real time      5.4091

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1830420E-05  (-0.7187785E-07)
 number of electron     127.0000012 magnetization       1.1806417
 augmentation part       37.9325290 magnetization       0.6141955

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027234 electrons x Angstroem
 Tr[quadrupol]      -637.597132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction         -0.334855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24008E-03    rms(broyden)= 0.24008E-03
  rms(prec ) = 0.25328E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8774
  2.4418  1.3079  1.3079  0.6675  0.1825  0.4316  0.3578  0.3224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78768902
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.79492033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10273195
  PAW double counting   =     11067.09304280   -10760.99365473
  entropy T*S    EENTRO =        -0.02569282
  eigenvalues    EBANDS =      -441.65706906
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25429632 eV

  energy without entropy =      -80.22860351  energy(sigma->0) =      -80.24144991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1211: real time      0.1212
    SETDIJ:  cpu time      2.9038: real time      2.9042
     EDDAV:  cpu time      1.8568: real time      1.8575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3325
    MIXING:  cpu time      0.1123: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time      5.3271: real time      5.3285

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1868648E-05  (-0.2792995E-07)
 number of electron     127.0000012 magnetization       1.1806839
 augmentation part       37.9325358 magnetization       0.6143267

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027198 electrons x Angstroem
 Tr[quadrupol]      -637.597342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000123 eV
 added-field ion interaction         -0.334418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11700E-03    rms(broyden)= 0.11700E-03
  rms(prec ) = 0.13019E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8716
  2.5075  1.3654  1.3654  0.7791  0.5574  0.4350  0.1823  0.3390  0.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78812598
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.79912856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10279601
  PAW double counting   =     11067.09883422   -10760.99946002
  entropy T*S    EENTRO =        -0.02569125
  eigenvalues    EBANDS =      -441.65335143
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25429819 eV

  energy without entropy =      -80.22860694  energy(sigma->0) =      -80.24145257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.9053: real time      2.9057
     EDDAV:  cpu time      1.8935: real time      1.8938
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      5.3563: real time      5.3572

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1701068E-05  (-0.6841746E-08)
 number of electron     127.0000012 magnetization       1.1807193
 augmentation part       37.9325353 magnetization       0.6143488

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027177 electrons x Angstroem
 Tr[quadrupol]      -637.597523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000122 eV
 added-field ion interaction         -0.334153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79804E-04    rms(broyden)= 0.79803E-04
  rms(prec ) = 0.96085E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8739
  2.5209  1.6004  1.1147  1.1147  0.6663  0.1823  0.4814  0.4034  0.3136  0.3415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78839104
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.80251089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10282438
  PAW double counting   =     11067.10327615   -10761.00390685
  entropy T*S    EENTRO =        -0.02569220
  eigenvalues    EBANDS =      -441.65025838
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25429989 eV

  energy without entropy =      -80.22860769  energy(sigma->0) =      -80.24145379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9075: real time      2.9079
     EDDAV:  cpu time      1.8781: real time      1.8784
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3384: real time      0.3384
    MIXING:  cpu time      0.1162: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time      5.3514: real time      5.3520

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1417538E-05  (-0.2149404E-08)
 number of electron     127.0000012 magnetization       1.1807559
 augmentation part       37.9325275 magnetization       0.6143727

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027155 electrons x Angstroem
 Tr[quadrupol]      -637.597718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000122 eV
 added-field ion interaction         -0.333889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52823E-04    rms(broyden)= 0.52822E-04
  rms(prec ) = 0.72477E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8791
  2.5503  1.6292  1.2072  1.2072  0.8037  0.5896  0.1823  0.4669  0.3831  0.3398
  0.3114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78865508
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.80603155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10282451
  PAW double counting   =     11067.10736160   -10761.00798582
  entropy T*S    EENTRO =        -0.02569193
  eigenvalues    EBANDS =      -441.64701005
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25430131 eV

  energy without entropy =      -80.22860938  energy(sigma->0) =      -80.24145534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9076: real time      2.9081
     EDDAV:  cpu time      1.8777: real time      1.8780
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3330: real time      0.3331
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      5.3470: real time      5.3480

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1408698E-05  (-0.9579668E-09)
 number of electron     127.0000012 magnetization       1.1807975
 augmentation part       37.9325266 magnetization       0.6144028

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027142 electrons x Angstroem
 Tr[quadrupol]      -637.597881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000122 eV
 added-field ion interaction         -0.333723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34972E-04    rms(broyden)= 0.34972E-04
  rms(prec ) = 0.42978E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  2.5870  1.7659  1.3766  1.3766  0.8652  0.6570  0.1823  0.4897  0.4646  0.3735
  0.3394  0.3105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78882121
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.80866378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10283017
  PAW double counting   =     11067.10932058   -10761.00994397
  entropy T*S    EENTRO =        -0.02569180
  eigenvalues    EBANDS =      -441.64455197
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25430272 eV

  energy without entropy =      -80.22861092  energy(sigma->0) =      -80.24145682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9056: real time      2.9061
     EDDAV:  cpu time      1.8486: real time      1.8488
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      5.3174: real time      5.3182

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1504086E-05  (-0.5822316E-09)
 number of electron     127.0000012 magnetization       1.1808689
 augmentation part       37.9325275 magnetization       0.6144666

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027123 electrons x Angstroem
 Tr[quadrupol]      -637.598056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000122 eV
 added-field ion interaction         -0.333496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28288E-04    rms(broyden)= 0.28288E-04
  rms(prec ) = 0.31893E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9451
  2.6708  2.2450  1.4864  1.4864  0.8474  0.8474  0.6189  0.1823  0.4902  0.4009
  0.3107  0.3374  0.3623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78904892
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.81137632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10284066
  PAW double counting   =     11067.11146476   -10761.01209251
  entropy T*S    EENTRO =        -0.02569157
  eigenvalues    EBANDS =      -441.64207503
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25430422 eV

  energy without entropy =      -80.22861266  energy(sigma->0) =      -80.24145844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0888
    SETDIJ:  cpu time      2.9064: real time      2.9068
     EDDAV:  cpu time      1.8427: real time      1.8429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3330
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      5.2931: real time      5.2939

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2232380E-05  (-0.9830437E-09)
 number of electron     127.0000012 magnetization       1.1809360
 augmentation part       37.9325280 magnetization       0.6145188

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027084 electrons x Angstroem
 Tr[quadrupol]      -637.598359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.333007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26338E-04    rms(broyden)= 0.26338E-04
  rms(prec ) = 0.33027E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0225
  3.5965  2.5341  1.4733  1.4733  1.0766  0.9177  0.6584  0.1823  0.5446  0.4783
  0.3902  0.3117  0.3349  0.3437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78953784
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.81586340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10285448
  PAW double counting   =     11067.11448376   -10761.01511507
  entropy T*S    EENTRO =        -0.02569185
  eigenvalues    EBANDS =      -441.63808906
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25430645 eV

  energy without entropy =      -80.22861461  energy(sigma->0) =      -80.24146053


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9053: real time      2.9063
     EDDAV:  cpu time      1.8865: real time      1.8868
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3338: real time      0.3339
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      5.3602: real time      5.3617

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1591339E-05  (-0.8428646E-09)
 number of electron     127.0000012 magnetization       1.1809877
 augmentation part       37.9325283 magnetization       0.6145650

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027047 electrons x Angstroem
 Tr[quadrupol]      -637.598634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.332555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22458E-04    rms(broyden)= 0.22458E-04
  rms(prec ) = 0.31165E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1288
  5.0729  2.5436  1.7019  1.3915  1.3915  0.8707  0.7829  0.6590  0.1823  0.5073
  0.4561  0.3875  0.3110  0.3421  0.3314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78999095
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.81971381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10286514
  PAW double counting   =     11067.11577128   -10761.01640181
  entropy T*S    EENTRO =        -0.02569181
  eigenvalues    EBANDS =      -441.63470484
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25430805 eV

  energy without entropy =      -80.22861623  energy(sigma->0) =      -80.24146214


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9066: real time      2.9072
     EDDAV:  cpu time      1.8798: real time      1.8801
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8979: real time      4.8989

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.8687712E-06  (-0.4793327E-09)
 number of electron     127.0000012 magnetization       1.1809877
 augmentation part       37.9325283 magnetization       0.6145650

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027020 electrons x Angstroem
 Tr[quadrupol]      -637.598844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.332230 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79031611
  Ewald energy   TEWEN  =     28912.01560402
  -Hartree energ DENC   =    -38388.82242330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.10287275
  PAW double counting   =     11067.11480636   -10761.01543356
  entropy T*S    EENTRO =        -0.02569174
  eigenvalues    EBANDS =      -441.63233238
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25430891 eV

  energy without entropy =      -80.22861717  energy(sigma->0) =      -80.24146304


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7339       2 -73.7222       3 -73.7320       4 -73.7539       5 -74.1063
       6 -73.9282       7 -74.0990       8 -74.1053       9 -74.6251      10 -73.6329
      11 -73.6247      12 -73.6259      13 -75.2114      14 -39.0528
 
 
 
 E-fermi :   0.0849     XC(G=0):  -5.6351     alpha+bet : -5.6938

 val. band max:        0.0833905876   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.1374683466   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0540777590
 Fermi energy:         0.0848930087

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9046      1.00000
      2      -9.1748      1.00000
      3      -7.5888      1.00000
      4      -7.0664      1.00000
      5      -6.8141      1.00000
      6      -6.5859      1.00000
      7      -6.5716      1.00000
      8      -6.4893      1.00000
      9      -6.3545      1.00000
     10      -6.3505      1.00000
     11      -6.2997      1.00000
     12      -5.9121      1.00000
     13      -5.9067      1.00000
     14      -5.8438      1.00000
     15      -5.7769      1.00000
     16      -5.7622      1.00000
     17      -5.6658      1.00000
     18      -4.6397      1.00000
     19      -4.5425      1.00000
     20      -4.1323      1.00000
     21      -4.0057      1.00000
     22      -3.9556      1.00000
     23      -3.8742      1.00000
     24      -3.7686      1.00000
     25      -3.6287      1.00000
     26      -3.6263      1.00000
     27      -3.5574      1.00000
     28      -3.3178      1.00000
     29      -3.3124      1.00000
     30      -3.1914      1.00000
     31      -3.1890      1.00000
     32      -2.9757      1.00000
     33      -2.9321      1.00000
     34      -2.8716      1.00000
     35      -2.8515      1.00000
     36      -2.4249      1.00000
     37      -2.2621      1.00000
     38      -2.2208      1.00000
     39      -1.8920      1.00000
     40      -1.5573      1.00000
     41      -1.4423      1.00000
     42      -1.4068      1.00000
     43      -1.3912      1.00000
     44      -1.3432      1.00000
     45      -1.3361      1.00000
     46      -1.3109      1.00000
     47      -0.9285      1.00000
     48      -0.7689      1.00000
     49      -0.6866      1.00000
     50      -0.6051      1.00000
     51      -0.3576      1.00000
     52      -0.3237      1.00000
     53      -0.2432      1.00000
     54      -0.1919      1.00000
     55      -0.1775      1.00000
     56      -0.1018      1.00000
     57      -0.0894      1.00000
     58       0.0534      0.81378
     59       0.0821      0.53092
     60       0.0834      0.51695
     61       0.2300      0.00002
     62       0.2631      0.00000
     63       0.2655      0.00000
     64       0.3968      0.00000
     65       0.3984      0.00000
     66       0.3997      0.00000
     67       0.4751      0.00000
     68       0.9882      0.00000
     69       1.1428      0.00000
     70       1.2827      0.00000
     71       1.6449      0.00000
     72       2.7189      0.00000
     73       2.7759      0.00000
     74       2.7941      0.00000
     75       2.8055      0.00000
     76       2.8267      0.00000
     77       2.8753      0.00000
     78       5.2453      0.00000
     79       5.6657      0.00000
     80       5.8540      0.00000
     81       5.8994      0.00000
     82       5.9593      0.00000
     83       6.0806      0.00000
     84       6.1149      0.00000
     85       6.4155      0.00000
     86       6.4684      0.00000
     87       6.8372      0.00000
     88       6.8798      0.00000
     89       7.7626      0.00000
     90       7.9698      0.00000
     91       8.5491      0.00000
     92       9.2094      0.00000
     93       9.4629      0.00000
     94       9.8389      0.00000
     95      10.1961      0.00000
     96      10.6411      0.00000
     97      10.8165      0.00000
     98      10.9205      0.00000
     99      11.0449      0.00000
    100      11.0611      0.00000
    101      11.1068      0.00000
    102      11.1490      0.00000
    103      11.2428      0.00000
    104      11.4830      0.00000
    105      11.9732      0.00000
    106      12.0491      0.00000
    107      12.0986      0.00000
    108      12.2227      0.00000
    109      12.4600      0.00000
    110      12.4700      0.00000
    111      12.5328      0.00000
    112      12.7651      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9032      1.00000
      2      -7.4138      1.00000
      3      -7.3253      1.00000
      4      -6.7011      1.00000
      5      -6.0806      1.00000
      6      -6.0156      1.00000
      7      -5.7050      1.00000
      8      -5.6390      1.00000
      9      -5.5210      1.00000
     10      -5.5182      1.00000
     11      -5.3794      1.00000
     12      -5.3413      1.00000
     13      -5.0529      1.00000
     14      -5.0080      1.00000
     15      -4.8342      1.00000
     16      -4.7200      1.00000
     17      -4.6478      1.00000
     18      -4.6360      1.00000
     19      -4.4025      1.00000
     20      -4.3100      1.00000
     21      -4.2263      1.00000
     22      -4.1725      1.00000
     23      -4.1470      1.00000
     24      -4.1240      1.00000
     25      -3.9394      1.00000
     26      -3.7222      1.00000
     27      -3.6049      1.00000
     28      -3.5879      1.00000
     29      -3.4746      1.00000
     30      -3.3734      1.00000
     31      -3.3408      1.00000
     32      -3.3001      1.00000
     33      -3.1899      1.00000
     34      -3.0514      1.00000
     35      -3.0142      1.00000
     36      -2.9755      1.00000
     37      -2.9332      1.00000
     38      -2.9081      1.00000
     39      -2.8247      1.00000
     40      -2.6592      1.00000
     41      -2.6222      1.00000
     42      -2.5276      1.00000
     43      -2.4512      1.00000
     44      -2.1832      1.00000
     45      -2.1554      1.00000
     46      -2.0657      1.00000
     47      -1.8564      1.00000
     48      -1.8322      1.00000
     49      -1.7481      1.00000
     50      -1.7233      1.00000
     51      -1.6285      1.00000
     52      -1.5809      1.00000
     53      -1.5349      1.00000
     54      -1.4569      1.00000
     55      -1.4559      1.00000
     56      -1.2891      1.00000
     57      -0.8988      1.00000
     58      -0.8619      1.00000
     59      -0.8166      1.00000
     60      -0.7319      1.00000
     61      -0.5145      1.00000
     62      -0.4503      1.00000
     63      -0.2036      1.00000
     64      -0.1211      1.00000
     65      -0.0341      0.99962
     66       0.0414      0.89054
     67       0.1462      0.04140
     68       0.5202      0.00000
     69       1.5426      0.00000
     70       2.0510      0.00000
     71       2.1348      0.00000
     72       2.2201      0.00000
     73       3.0191      0.00000
     74       3.0343      0.00000
     75       4.5932      0.00000
     76       4.7148      0.00000
     77       4.8505      0.00000
     78       5.4585      0.00000
     79       6.3713      0.00000
     80       6.8420      0.00000
     81       7.3056      0.00000
     82       7.4397      0.00000
     83       7.5223      0.00000
     84       7.5635      0.00000
     85       7.7718      0.00000
     86       7.8992      0.00000
     87       7.9996      0.00000
     88       8.0109      0.00000
     89       8.2979      0.00000
     90       8.5938      0.00000
     91       9.1863      0.00000
     92       9.4196      0.00000
     93       9.4566      0.00000
     94       9.6280      0.00000
     95       9.7013      0.00000
     96       9.8463      0.00000
     97       9.9755      0.00000
     98      10.0701      0.00000
     99      10.5032      0.00000
    100      10.6853      0.00000
    101      10.9287      0.00000
    102      11.0612      0.00000
    103      11.4634      0.00000
    104      11.5544      0.00000
    105      11.8647      0.00000
    106      12.1160      0.00000
    107      12.2688      0.00000
    108      12.5360      0.00000
    109      12.5603      0.00000
    110      12.6929      0.00000
    111      12.7892      0.00000
    112      12.8968      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9032      1.00000
      2      -7.4268      1.00000
      3      -7.3292      1.00000
      4      -6.6767      1.00000
      5      -6.0748      1.00000
      6      -6.0543      1.00000
      7      -5.6953      1.00000
      8      -5.6232      1.00000
      9      -5.5328      1.00000
     10      -5.5042      1.00000
     11      -5.3835      1.00000
     12      -5.3399      1.00000
     13      -5.0651      1.00000
     14      -5.0070      1.00000
     15      -4.9016      1.00000
     16      -4.7308      1.00000
     17      -4.6354      1.00000
     18      -4.6221      1.00000
     19      -4.4285      1.00000
     20      -4.3267      1.00000
     21      -4.2120      1.00000
     22      -4.1843      1.00000
     23      -4.1291      1.00000
     24      -4.1010      1.00000
     25      -3.8785      1.00000
     26      -3.6953      1.00000
     27      -3.6540      1.00000
     28      -3.5686      1.00000
     29      -3.4519      1.00000
     30      -3.3631      1.00000
     31      -3.3238      1.00000
     32      -3.2954      1.00000
     33      -3.1776      1.00000
     34      -3.0418      1.00000
     35      -3.0184      1.00000
     36      -2.9678      1.00000
     37      -2.9422      1.00000
     38      -2.8991      1.00000
     39      -2.8020      1.00000
     40      -2.6596      1.00000
     41      -2.6325      1.00000
     42      -2.5383      1.00000
     43      -2.5186      1.00000
     44      -2.1726      1.00000
     45      -2.1573      1.00000
     46      -2.0727      1.00000
     47      -1.8431      1.00000
     48      -1.8211      1.00000
     49      -1.7429      1.00000
     50      -1.7255      1.00000
     51      -1.6283      1.00000
     52      -1.5864      1.00000
     53      -1.5345      1.00000
     54      -1.4583      1.00000
     55      -1.4428      1.00000
     56      -1.2841      1.00000
     57      -0.9144      1.00000
     58      -0.8542      1.00000
     59      -0.8245      1.00000
     60      -0.7212      1.00000
     61      -0.5317      1.00000
     62      -0.4467      1.00000
     63      -0.1986      1.00000
     64      -0.1243      1.00000
     65      -0.0269      0.99922
     66       0.0633      0.72942
     67       0.1375      0.06850
     68       0.4793      0.00000
     69       1.5368      0.00000
     70       2.0483      0.00000
     71       2.1320      0.00000
     72       2.2013      0.00000
     73       3.0211      0.00000
     74       3.0410      0.00000
     75       4.5404      0.00000
     76       4.7289      0.00000
     77       4.8477      0.00000
     78       5.4935      0.00000
     79       6.3848      0.00000
     80       6.8433      0.00000
     81       7.3043      0.00000
     82       7.4345      0.00000
     83       7.4856      0.00000
     84       7.5654      0.00000
     85       7.7648      0.00000
     86       7.9305      0.00000
     87       7.9939      0.00000
     88       8.0179      0.00000
     89       8.3463      0.00000
     90       8.5172      0.00000
     91       9.1569      0.00000
     92       9.4018      0.00000
     93       9.5280      0.00000
     94       9.6636      0.00000
     95       9.7194      0.00000
     96       9.8898      0.00000
     97      10.0058      0.00000
     98      10.0466      0.00000
     99      10.4514      0.00000
    100      10.6362      0.00000
    101      10.9173      0.00000
    102      11.0458      0.00000
    103      11.3930      0.00000
    104      11.6311      0.00000
    105      11.9278      0.00000
    106      12.1465      0.00000
    107      12.2956      0.00000
    108      12.4825      0.00000
    109      12.6797      0.00000
    110      12.7094      0.00000
    111      12.7515      0.00000
    112      12.8337      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9034      1.00000
      2      -7.4265      1.00000
      3      -7.3238      1.00000
      4      -6.6865      1.00000
      5      -6.0716      1.00000
      6      -6.0473      1.00000
      7      -5.7060      1.00000
      8      -5.6347      1.00000
      9      -5.5207      1.00000
     10      -5.5053      1.00000
     11      -5.3948      1.00000
     12      -5.3050      1.00000
     13      -5.0544      1.00000
     14      -4.9989      1.00000
     15      -4.8809      1.00000
     16      -4.7400      1.00000
     17      -4.6436      1.00000
     18      -4.6175      1.00000
     19      -4.4142      1.00000
     20      -4.2576      1.00000
     21      -4.2482      1.00000
     22      -4.1765      1.00000
     23      -4.1213      1.00000
     24      -4.0354      1.00000
     25      -3.9721      1.00000
     26      -3.7863      1.00000
     27      -3.5947      1.00000
     28      -3.5622      1.00000
     29      -3.4683      1.00000
     30      -3.3673      1.00000
     31      -3.3294      1.00000
     32      -3.2989      1.00000
     33      -3.1770      1.00000
     34      -3.0439      1.00000
     35      -3.0221      1.00000
     36      -2.9921      1.00000
     37      -2.9399      1.00000
     38      -2.9083      1.00000
     39      -2.7912      1.00000
     40      -2.6736      1.00000
     41      -2.6508      1.00000
     42      -2.5778      1.00000
     43      -2.5294      1.00000
     44      -2.2065      1.00000
     45      -2.1647      1.00000
     46      -2.1414      1.00000
     47      -1.8443      1.00000
     48      -1.8172      1.00000
     49      -1.7445      1.00000
     50      -1.7273      1.00000
     51      -1.6242      1.00000
     52      -1.5814      1.00000
     53      -1.4567      1.00000
     54      -1.4500      1.00000
     55      -1.4178      1.00000
     56      -1.0488      1.00000
     57      -1.0382      1.00000
     58      -0.8855      1.00000
     59      -0.8318      1.00000
     60      -0.8131      1.00000
     61      -0.4897      1.00000
     62      -0.3590      1.00000
     63      -0.2020      1.00000
     64      -0.1614      1.00000
     65      -0.0313      0.99949
     66       0.0641      0.72143
     67       0.1428      0.05078
     68       0.4958      0.00000
     69       1.5707      0.00000
     70       2.0389      0.00000
     71       2.1144      0.00000
     72       2.1805      0.00000
     73       2.9889      0.00000
     74       3.0487      0.00000
     75       4.5503      0.00000
     76       4.6602      0.00000
     77       4.8514      0.00000
     78       5.4601      0.00000
     79       6.4623      0.00000
     80       6.7497      0.00000
     81       7.4154      0.00000
     82       7.4374      0.00000
     83       7.4614      0.00000
     84       7.5108      0.00000
     85       7.6993      0.00000
     86       7.9041      0.00000
     87       8.0008      0.00000
     88       8.0228      0.00000
     89       8.3374      0.00000
     90       8.6766      0.00000
     91       9.1719      0.00000
     92       9.3793      0.00000
     93       9.5738      0.00000
     94       9.6947      0.00000
     95       9.7714      0.00000
     96       9.7975      0.00000
     97       9.9839      0.00000
     98      10.2044      0.00000
     99      10.4953      0.00000
    100      10.6907      0.00000
    101      11.0037      0.00000
    102      11.1494      0.00000
    103      11.4617      0.00000
    104      11.6689      0.00000
    105      11.8909      0.00000
    106      12.0861      0.00000
    107      12.3890      0.00000
    108      12.4193      0.00000
    109      12.5942      0.00000
    110      12.6905      0.00000
    111      12.8205      0.00000
    112      12.8757      0.00000
 Fermi energy:         0.0848930087

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8930      1.00000
      2      -9.1579      1.00000
      3      -7.5816      1.00000
      4      -7.0191      1.00000
      5      -6.7831      1.00000
      6      -6.5041      1.00000
      7      -6.4790      1.00000
      8      -6.4163      1.00000
      9      -6.3212      1.00000
     10      -6.3173      1.00000
     11      -6.2603      1.00000
     12      -5.8931      1.00000
     13      -5.8882      1.00000
     14      -5.8252      1.00000
     15      -5.7180      1.00000
     16      -5.7027      1.00000
     17      -5.6080      1.00000
     18      -4.6144      1.00000
     19      -4.5214      1.00000
     20      -4.1069      1.00000
     21      -3.9595      1.00000
     22      -3.8914      1.00000
     23      -3.8054      1.00000
     24      -3.6953      1.00000
     25      -3.5027      1.00000
     26      -3.5002      1.00000
     27      -3.4858      1.00000
     28      -3.2645      1.00000
     29      -3.2565      1.00000
     30      -3.1622      1.00000
     31      -3.1600      1.00000
     32      -2.9522      1.00000
     33      -2.8631      1.00000
     34      -2.7975      1.00000
     35      -2.7950      1.00000
     36      -2.3883      1.00000
     37      -2.2388      1.00000
     38      -2.1951      1.00000
     39      -1.8233      1.00000
     40      -1.5242      1.00000
     41      -1.3956      1.00000
     42      -1.3349      1.00000
     43      -1.3199      1.00000
     44      -1.3166      1.00000
     45      -1.2584      1.00000
     46      -1.2349      1.00000
     47      -0.8834      1.00000
     48      -0.7358      1.00000
     49      -0.6563      1.00000
     50      -0.5584      1.00000
     51      -0.2876      1.00000
     52      -0.2569      1.00000
     53      -0.1861      1.00000
     54      -0.1429      1.00000
     55      -0.1263      1.00000
     56      -0.0343      0.99963
     57      -0.0196      0.99844
     58       0.2135      0.00014
     59       0.2210      0.00006
     60       0.2267      0.00003
     61       0.2783      0.00000
     62       0.3055      0.00000
     63       0.3085      0.00000
     64       0.4396      0.00000
     65       0.4799      0.00000
     66       0.4849      0.00000
     67       0.5028      0.00000
     68       1.0056      0.00000
     69       1.1502      0.00000
     70       1.2928      0.00000
     71       1.6615      0.00000
     72       2.7544      0.00000
     73       2.8103      0.00000
     74       2.8446      0.00000
     75       2.8483      0.00000
     76       2.8856      0.00000
     77       2.9134      0.00000
     78       5.2484      0.00000
     79       5.6579      0.00000
     80       5.8789      0.00000
     81       5.9284      0.00000
     82       6.0192      0.00000
     83       6.1081      0.00000
     84       6.1400      0.00000
     85       6.4162      0.00000
     86       6.5197      0.00000
     87       6.8878      0.00000
     88       6.9317      0.00000
     89       7.7958      0.00000
     90       7.9561      0.00000
     91       8.5688      0.00000
     92       9.2206      0.00000
     93       9.4756      0.00000
     94       9.8518      0.00000
     95      10.2212      0.00000
     96      10.6608      0.00000
     97      10.8327      0.00000
     98      10.9296      0.00000
     99      11.0487      0.00000
    100      11.0639      0.00000
    101      11.1092      0.00000
    102      11.1524      0.00000
    103      11.2452      0.00000
    104      11.4908      0.00000
    105      11.9745      0.00000
    106      12.0432      0.00000
    107      12.0945      0.00000
    108      12.2177      0.00000
    109      12.4476      0.00000
    110      12.4594      0.00000
    111      12.5254      0.00000
    112      12.7496      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8916      1.00000
      2      -7.3944      1.00000
      3      -7.3019      1.00000
      4      -6.6896      1.00000
      5      -6.0604      1.00000
      6      -5.9893      1.00000
      7      -5.6564      1.00000
      8      -5.5689      1.00000
      9      -5.4848      1.00000
     10      -5.4705      1.00000
     11      -5.3330      1.00000
     12      -5.2942      1.00000
     13      -4.9654      1.00000
     14      -4.8988      1.00000
     15      -4.7756      1.00000
     16      -4.6780      1.00000
     17      -4.6051      1.00000
     18      -4.5973      1.00000
     19      -4.3612      1.00000
     20      -4.2805      1.00000
     21      -4.1568      1.00000
     22      -4.1134      1.00000
     23      -4.0831      1.00000
     24      -4.0638      1.00000
     25      -3.8719      1.00000
     26      -3.6731      1.00000
     27      -3.5614      1.00000
     28      -3.5486      1.00000
     29      -3.4320      1.00000
     30      -3.3280      1.00000
     31      -3.3037      1.00000
     32      -3.2511      1.00000
     33      -3.1589      1.00000
     34      -3.0088      1.00000
     35      -2.9773      1.00000
     36      -2.9336      1.00000
     37      -2.8948      1.00000
     38      -2.8714      1.00000
     39      -2.7753      1.00000
     40      -2.6139      1.00000
     41      -2.5549      1.00000
     42      -2.4464      1.00000
     43      -2.4210      1.00000
     44      -2.0964      1.00000
     45      -2.0391      1.00000
     46      -1.9855      1.00000
     47      -1.8165      1.00000
     48      -1.7778      1.00000
     49      -1.7198      1.00000
     50      -1.6569      1.00000
     51      -1.5892      1.00000
     52      -1.5271      1.00000
     53      -1.4963      1.00000
     54      -1.4052      1.00000
     55      -1.3897      1.00000
     56      -1.2266      1.00000
     57      -0.8397      1.00000
     58      -0.7735      1.00000
     59      -0.7670      1.00000
     60      -0.6697      1.00000
     61      -0.4659      1.00000
     62      -0.3858      1.00000
     63      -0.1495      1.00000
     64      -0.0646      0.99999
     65       0.0395      0.90052
     66       0.1684      0.00906
     67       0.2361      0.00001
     68       0.5782      0.00000
     69       1.5934      0.00000
     70       2.1283      0.00000
     71       2.1983      0.00000
     72       2.2723      0.00000
     73       3.0457      0.00000
     74       3.0695      0.00000
     75       4.6156      0.00000
     76       4.7469      0.00000
     77       4.8878      0.00000
     78       5.4934      0.00000
     79       6.3812      0.00000
     80       6.8436      0.00000
     81       7.2936      0.00000
     82       7.4778      0.00000
     83       7.5533      0.00000
     84       7.5786      0.00000
     85       7.7756      0.00000
     86       7.8859      0.00000
     87       8.0146      0.00000
     88       8.0338      0.00000
     89       8.3209      0.00000
     90       8.6156      0.00000
     91       9.1888      0.00000
     92       9.4295      0.00000
     93       9.4714      0.00000
     94       9.6329      0.00000
     95       9.7141      0.00000
     96       9.8495      0.00000
     97       9.9810      0.00000
     98      10.0713      0.00000
     99      10.5098      0.00000
    100      10.6796      0.00000
    101      10.9268      0.00000
    102      11.0533      0.00000
    103      11.4657      0.00000
    104      11.5614      0.00000
    105      11.8695      0.00000
    106      12.1307      0.00000
    107      12.2793      0.00000
    108      12.5453      0.00000
    109      12.5676      0.00000
    110      12.6999      0.00000
    111      12.8002      0.00000
    112      12.9107      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8916      1.00000
      2      -7.4061      1.00000
      3      -7.3064      1.00000
      4      -6.6655      1.00000
      5      -6.0542      1.00000
      6      -6.0283      1.00000
      7      -5.6409      1.00000
      8      -5.5603      1.00000
      9      -5.4930      1.00000
     10      -5.4577      1.00000
     11      -5.3354      1.00000
     12      -5.2923      1.00000
     13      -4.9870      1.00000
     14      -4.8987      1.00000
     15      -4.8415      1.00000
     16      -4.6865      1.00000
     17      -4.5976      1.00000
     18      -4.5824      1.00000
     19      -4.3752      1.00000
     20      -4.2974      1.00000
     21      -4.1362      1.00000
     22      -4.1208      1.00000
     23      -4.0976      1.00000
     24      -4.0154      1.00000
     25      -3.8205      1.00000
     26      -3.6469      1.00000
     27      -3.6228      1.00000
     28      -3.5126      1.00000
     29      -3.4176      1.00000
     30      -3.3121      1.00000
     31      -3.2908      1.00000
     32      -3.2397      1.00000
     33      -3.1505      1.00000
     34      -3.0002      1.00000
     35      -2.9824      1.00000
     36      -2.9240      1.00000
     37      -2.9028      1.00000
     38      -2.8623      1.00000
     39      -2.7531      1.00000
     40      -2.6113      1.00000
     41      -2.5672      1.00000
     42      -2.4891      1.00000
     43      -2.4550      1.00000
     44      -2.0857      1.00000
     45      -2.0478      1.00000
     46      -1.9904      1.00000
     47      -1.7946      1.00000
     48      -1.7776      1.00000
     49      -1.7027      1.00000
     50      -1.6683      1.00000
     51      -1.5900      1.00000
     52      -1.5274      1.00000
     53      -1.5001      1.00000
     54      -1.4059      1.00000
     55      -1.3761      1.00000
     56      -1.2213      1.00000
     57      -0.8547      1.00000
     58      -0.7760      1.00000
     59      -0.7627      1.00000
     60      -0.6606      1.00000
     61      -0.4824      1.00000
     62      -0.3854      1.00000
     63      -0.1450      1.00000
     64      -0.0657      0.99999
     65       0.0485      0.84817
     66       0.1891      0.00160
     67       0.2325      0.00001
     68       0.5314      0.00000
     69       1.5874      0.00000
     70       2.1237      0.00000
     71       2.1984      0.00000
     72       2.2531      0.00000
     73       3.0452      0.00000
     74       3.0783      0.00000
     75       4.5637      0.00000
     76       4.7610      0.00000
     77       4.8862      0.00000
     78       5.5255      0.00000
     79       6.3971      0.00000
     80       6.8435      0.00000
     81       7.2954      0.00000
     82       7.4729      0.00000
     83       7.5212      0.00000
     84       7.5712      0.00000
     85       7.7671      0.00000
     86       7.9185      0.00000
     87       8.0093      0.00000
     88       8.0405      0.00000
     89       8.3708      0.00000
     90       8.5379      0.00000
     91       9.1654      0.00000
     92       9.4106      0.00000
     93       9.5370      0.00000
     94       9.6725      0.00000
     95       9.7282      0.00000
     96       9.8897      0.00000
     97      10.0116      0.00000
     98      10.0531      0.00000
     99      10.4566      0.00000
    100      10.6372      0.00000
    101      10.9196      0.00000
    102      11.0308      0.00000
    103      11.3891      0.00000
    104      11.6353      0.00000
    105      11.9424      0.00000
    106      12.1614      0.00000
    107      12.3022      0.00000
    108      12.4926      0.00000
    109      12.6869      0.00000
    110      12.7194      0.00000
    111      12.7575      0.00000
    112      12.8499      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8918      1.00000
      2      -7.4067      1.00000
      3      -7.3010      1.00000
      4      -6.6746      1.00000
      5      -6.0510      1.00000
      6      -6.0226      1.00000
      7      -5.6563      1.00000
      8      -5.5695      1.00000
      9      -5.4775      1.00000
     10      -5.4624      1.00000
     11      -5.3480      1.00000
     12      -5.2576      1.00000
     13      -4.9689      1.00000
     14      -4.8912      1.00000
     15      -4.8210      1.00000
     16      -4.6974      1.00000
     17      -4.6021      1.00000
     18      -4.5798      1.00000
     19      -4.3656      1.00000
     20      -4.2125      1.00000
     21      -4.1882      1.00000
     22      -4.1044      1.00000
     23      -4.0821      1.00000
     24      -3.9703      1.00000
     25      -3.9153      1.00000
     26      -3.7291      1.00000
     27      -3.5687      1.00000
     28      -3.5049      1.00000
     29      -3.4310      1.00000
     30      -3.3193      1.00000
     31      -3.2958      1.00000
     32      -3.2450      1.00000
     33      -3.1486      1.00000
     34      -3.0006      1.00000
     35      -2.9805      1.00000
     36      -2.9502      1.00000
     37      -2.9010      1.00000
     38      -2.8721      1.00000
     39      -2.7403      1.00000
     40      -2.6389      1.00000
     41      -2.6073      1.00000
     42      -2.5215      1.00000
     43      -2.4472      1.00000
     44      -2.1466      1.00000
     45      -2.0586      1.00000
     46      -2.0127      1.00000
     47      -1.7930      1.00000
     48      -1.7781      1.00000
     49      -1.6984      1.00000
     50      -1.6745      1.00000
     51      -1.5866      1.00000
     52      -1.5228      1.00000
     53      -1.4029      1.00000
     54      -1.3872      1.00000
     55      -1.3805      1.00000
     56      -0.9829      1.00000
     57      -0.9773      1.00000
     58      -0.8194      1.00000
     59      -0.7651      1.00000
     60      -0.7455      1.00000
     61      -0.4367      1.00000
     62      -0.3078      1.00000
     63      -0.1456      1.00000
     64      -0.1017      1.00000
     65       0.0437      0.87785
     66       0.1845      0.00241
     67       0.2360      0.00001
     68       0.5502      0.00000
     69       1.6205      0.00000
     70       2.1032      0.00000
     71       2.1825      0.00000
     72       2.2380      0.00000
     73       3.0125      0.00000
     74       3.0861      0.00000
     75       4.5783      0.00000
     76       4.6838      0.00000
     77       4.8900      0.00000
     78       5.4962      0.00000
     79       6.4729      0.00000
     80       6.7537      0.00000
     81       7.4133      0.00000
     82       7.4361      0.00000
     83       7.4979      0.00000
     84       7.5414      0.00000
     85       7.7023      0.00000
     86       7.8949      0.00000
     87       8.0182      0.00000
     88       8.0475      0.00000
     89       8.3610      0.00000
     90       8.7017      0.00000
     91       9.1679      0.00000
     92       9.3915      0.00000
     93       9.5897      0.00000
     94       9.7079      0.00000
     95       9.7691      0.00000
     96       9.8017      0.00000
     97       9.9904      0.00000
     98      10.2074      0.00000
     99      10.5007      0.00000
    100      10.6939      0.00000
    101      10.9902      0.00000
    102      11.1370      0.00000
    103      11.4715      0.00000
    104      11.6776      0.00000
    105      11.8986      0.00000
    106      12.1001      0.00000
    107      12.4019      0.00000
    108      12.4214      0.00000
    109      12.6077      0.00000
    110      12.6964      0.00000
    111      12.8267      0.00000
    112      12.8940      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.004
  0.005  -6.515   0.004  -0.001  -0.012   0.005  -6.617   0.003
 -0.004   0.004  -6.500   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.001   0.006  -6.516   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.689  -0.001  -0.012  -0.003
 -6.788   0.005  -0.004  -0.007  -0.001  -6.869   0.005  -0.004
  0.005  -6.617   0.003  -0.001  -0.012   0.005  -6.703   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.004   0.003  -6.689
 -0.007  -0.001   0.006  -6.618   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.786  -0.001  -0.011  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.002  -0.087  -0.005  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006  -0.000  -0.006   0.001  -6.770   0.006  -0.000
  0.006  -6.501   0.003   0.001  -0.012   0.006  -6.603   0.003
 -0.000   0.003  -6.479   0.006  -0.001  -0.000   0.003  -6.583
 -0.006   0.001   0.006  -6.499   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.001   0.006  -6.674   0.001  -0.012  -0.001
 -6.770   0.006  -0.000  -0.005   0.001  -6.852   0.006  -0.000
  0.006  -6.603   0.003   0.001  -0.012   0.006  -6.689   0.003
 -0.000   0.003  -6.583   0.006  -0.001  -0.000   0.003  -6.670
 -0.005   0.001   0.006  -6.602   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.001   0.006  -6.771   0.001  -0.011  -0.001
  0.000  -0.002  -0.059  -0.004   0.000   0.000  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.532   0.024  -0.083  -0.187  -0.013  -1.701  -0.017   0.056   0.010   0.009  -0.007   0.000   0.002  -0.000  -0.057  -0.000
  0.024   4.627   0.072  -0.046  -0.212  -0.014  -2.690  -0.045   0.030   0.040   0.028  -0.012  -0.276  -0.003  -0.001   0.019
 -0.083   0.072   4.463   0.140  -0.052   0.059  -0.046  -2.921  -0.091   0.036   1.040  -0.174   0.007  -0.380   0.002   0.000
 -0.187  -0.046   0.140   4.570   0.017   0.024   0.030  -0.089  -2.652  -0.010   0.055  -0.021  -0.001  -0.011  -0.278   0.000
 -0.013  -0.212  -0.052   0.017   2.553   0.009   0.028   0.034  -0.013  -1.715  -0.002  -0.001  -0.058  -0.000   0.001   0.003
 -1.701  -0.014   0.059   0.024   0.009   2.461   0.011  -0.040   0.105  -0.006   0.006  -0.001  -0.001  -0.000   0.055   0.000
 -0.017  -2.690  -0.046   0.030   0.028   0.011   2.640   0.030  -0.020   0.094  -0.015   0.004   0.264   0.001   0.001  -0.019
  0.056  -0.045  -2.921  -0.089   0.034  -0.040   0.030   3.156   0.059  -0.024  -0.832   0.082  -0.005   0.419  -0.002   0.000
  0.010   0.030  -0.091  -2.652  -0.013   0.105  -0.020   0.059   2.614   0.008  -0.029   0.008   0.001   0.006   0.266   0.000
  0.009   0.040   0.036  -0.010  -1.715  -0.006   0.094  -0.024   0.008   2.470   0.002  -0.000   0.056  -0.000  -0.000  -0.003
 -0.007   0.028   1.040   0.055  -0.002   0.006  -0.015  -0.832  -0.029   0.002   2.415  -0.502   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.502   0.126   0.000  -0.074   0.000  -0.000
  0.002  -0.276   0.007  -0.001  -0.058  -0.001   0.264  -0.005   0.001   0.056   0.000   0.000   0.256  -0.000  -0.002  -0.014
 -0.000  -0.003  -0.380  -0.011  -0.000  -0.000   0.001   0.419   0.006  -0.000   0.191  -0.074  -0.000   0.158   0.001   0.000
 -0.057  -0.001   0.002  -0.278   0.001   0.055   0.001  -0.002   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000   0.000   0.014   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.172   0.028   0.104   0.038   0.058  -0.108  -0.017  -0.064  -0.023  -0.039   0.013  -0.003  -0.002  -0.004  -0.003   0.000
  0.028   0.064  -0.011   0.039   0.001  -0.019  -0.036   0.007  -0.025  -0.001  -0.004  -0.001   0.002   0.003  -0.001   0.000
  0.104  -0.011   0.170  -0.009   0.054  -0.070   0.007  -0.099   0.005  -0.037   0.020   0.001  -0.002  -0.010  -0.004   0.000
  0.038   0.039  -0.009   0.107   0.033  -0.025  -0.025   0.005  -0.063  -0.022  -0.006  -0.001  -0.001   0.004   0.001   0.000
  0.058   0.001   0.054   0.033   0.104  -0.039  -0.000  -0.034  -0.020  -0.062   0.006  -0.002  -0.000  -0.002  -0.002   0.000
 -0.108  -0.019  -0.070  -0.025  -0.039   0.063   0.011   0.042   0.014   0.027  -0.008   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036   0.007  -0.025  -0.000   0.011   0.015  -0.004   0.016  -0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.064   0.007  -0.099   0.005  -0.034   0.042  -0.004   0.052  -0.004   0.022  -0.013  -0.000   0.001   0.005   0.002  -0.000
 -0.023  -0.025   0.005  -0.063  -0.020   0.014   0.016  -0.004   0.033   0.013   0.003   0.001   0.000  -0.003  -0.001  -0.000
 -0.039  -0.001  -0.037  -0.022  -0.062   0.027  -0.000   0.022   0.013   0.032  -0.004   0.001  -0.000   0.001   0.001  -0.000
  0.013  -0.004   0.020  -0.006   0.006  -0.008   0.002  -0.013   0.003  -0.004  -0.005   0.003  -0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.004   0.003  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.003   0.001  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.014        -0.181
    CHARGE:  cpu time      0.4058: real time      0.4058
    FORLOC:  cpu time      0.0133: real time      0.0134
    FORNL :  cpu time      2.7221: real time      2.7225
    STRESS:  cpu time      4.4513: real time      4.4518
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1264: real time      0.1265
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35659.62582 35578.70462-42326.32850    -2.34482     0.16845    11.58897
  Hartree 37663.10641 37647.33613-36921.61782    -0.73612     0.08678    -1.01279
  E(xc)    -562.93328  -563.30165  -568.93896    -0.02443    -0.00664     0.04905
  Local  -75536.18463-75463.59868 76918.23989     2.44629    -0.36633    -5.94132
  n-local    19.57335    19.82990    20.05725    -0.14899    -0.00253    -0.37707
  augment   623.27383   624.96121   665.48510     0.28446     0.05499     0.24455
  Kinetic  1843.84692  1866.55517  1952.60275     0.62775     0.09760    -4.09287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.56891   -18.39063    10.62237     0.10413     0.03230     0.45851
  in kB     -54.45665   -53.93382    31.15201     0.30538     0.09474     1.34467
  external pressure =      -25.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.528E-01 0.284E-01 0.187E+04   -.109E+00 -.483E-01 -.187E+04   0.323E-01 0.130E-01 -.118E+01   0.178E-04 0.269E-04 -.587E-03
   -.762E-01 -.990E-02 0.187E+04   0.113E+00 -.404E-01 -.187E+04   -.233E-01 0.351E-01 -.119E+01   -.177E-04 0.166E-04 -.585E-03
   -.546E-01 -.495E-01 0.187E+04   0.863E-02 0.109E+00 -.187E+04   0.313E-01 -.367E-01 -.124E+01   -.881E-05 -.314E-04 -.593E-03
   -.238E-01 0.102E-01 0.187E+04   -.963E-02 -.198E-01 -.187E+04   0.247E-01 0.695E-02 -.231E+01   0.898E-05 -.116E-04 -.599E-03
   0.252E+00 0.198E+01 0.118E+03   -.263E+00 -.237E+01 -.118E+03   0.267E-01 0.385E+00 0.864E+00   0.203E-04 -.161E-04 -.106E-02
   -.310E+00 -.325E+00 0.119E+03   0.320E+00 0.314E+00 -.119E+03   -.461E-03 0.226E-01 0.926E+00   -.136E-04 -.504E-05 -.107E-02
   -.248E+01 -.123E+01 0.118E+03   0.273E+01 0.140E+01 -.118E+03   -.235E+00 -.175E+00 0.778E+00   0.148E-05 -.461E-05 -.106E-02
   0.158E+01 -.397E+00 0.119E+03   -.198E+01 0.632E+00 -.118E+03   0.391E+00 -.239E+00 0.795E+00   -.163E-04 0.270E-04 -.106E-02
   -.919E+01 -.105E+00 -.149E+04   0.932E+01 0.110E+00 0.149E+04   -.380E+00 -.130E-01 -.231E+01   0.219E-03 0.181E-04 -.465E-03
   0.233E+01 -.197E+01 -.160E+04   -.251E+01 0.188E+01 0.160E+04   0.155E+00 0.109E+00 0.763E+00   -.368E-04 0.134E-04 -.622E-03
   -.171E+01 0.275E+01 -.161E+04   0.160E+01 -.279E+01 0.161E+04   0.179E+00 -.169E-01 0.103E+01   -.433E-04 -.840E-05 -.644E-03
   0.127E+01 -.630E+00 -.161E+04   -.123E+01 0.780E+00 0.161E+04   0.271E-01 -.100E+00 0.106E+01   -.620E-04 -.214E-04 -.623E-03
   0.518E+02 -.526E-01 -.139E+04   -.918E+02 0.978E-01 0.140E+04   0.399E+02 -.368E-01 -.952E+01   0.567E-04 0.508E-05 0.622E-04
   -.759E+02 0.373E-01 -.252E+03   0.838E+02 -.436E-01 0.255E+03   -.765E+01 0.515E-02 -.313E+01   0.123E-04 0.320E-06 0.277E-04
 -----------------------------------------------------------------------------------------------
   -.324E+02 0.413E-01 0.147E+02   -.284E-13 -.718E-14 0.796E-12   0.324E+02 -.413E-01 -.147E+02   0.138E-03 0.895E-05 -.888E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024428     -0.006884     -0.930687
      4.15779      0.80017      8.00000         0.013114     -0.015244     -0.937978
      2.77186      3.20067      8.00000        -0.014687      0.022475     -0.979132
      5.54372      3.20067      8.00000        -0.008771     -0.002665     -1.573646
      5.54372      1.60033     10.26321         0.015700     -0.003257      1.098694
      2.77186      1.60033     10.26321         0.009785      0.012162      0.918808
      6.92965      4.00083     10.26321         0.008487     -0.008113      1.029045
      4.15779      4.00083     10.26321        -0.006919     -0.003924      1.135644
      0.03865      0.00013     12.72356        -0.252793     -0.007974     -0.042590
      5.56486      4.79812     12.64848        -0.028494      0.012771      0.058385
      1.39803      2.40681     12.65043         0.069914     -0.056347      0.073761
      4.17308      2.39674     12.65510         0.070837      0.049742      0.055825
      5.36925      0.00080     14.69956        -0.068268      0.008433     -0.074048
      0.73555      0.00011     15.04800         0.216524     -0.001176      0.167919
 -----------------------------------------------------------------------------------
    total drift:                                0.000086      0.000013      0.000061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.25430891 eV

  energy  without entropy=      -80.22861717  energy(sigma->0) =      -80.24146304
 d Force = 0.3285334E-02[ 0.288E-02, 0.369E-02]  d Energy = 0.3290721E-02-0.539E-05
 d Force = 0.4146111E+01[ 0.414E+01, 0.415E+01]  d Ewald  = 0.4146112E+01-0.146E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0405: real time      3.0408


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003291  1 .order   -0.003285   -0.003688   -0.002882
  (g-gl).g = 0.849E-02      g.g   = 0.852E-02  gl.gl    = 0.237E-01
 g(Force)  = 0.852E-02   g(Stress)= 0.000E+00 ortho     = 0.348E-04
 gamma     =   0.35735
 trial     =   0.43228
 opt step  =   1.72911  (harmonic =   1.97862) maximal distance =0.00984576
 next E    =   -80.259459   (d E  =  -0.00844)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3005: real time      0.3007
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3426: real time      0.3426
     LOOP+:  cpu time    108.0865: real time    108.1072


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0893
    SETDIJ:  cpu time      2.9052: real time      2.9057
     EDDAV:  cpu time      2.2563: real time      2.2567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3331
    MIXING:  cpu time      0.1017: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time      5.6863: real time      5.6874

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2359579E-02  (-0.2590770E+00)
 number of electron     127.0000014 magnetization       1.1794576
 augmentation part       37.9320120 magnetization       0.6185669

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027006 electrons x Angstroem
 Tr[quadrupol]      -637.756158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.332716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25393E-01    rms(broyden)= 0.25383E-01
  rms(prec ) = 0.26002E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78982985
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.64068266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07366839
  PAW double counting   =     11067.11363196   -10761.01425773
  entropy T*S    EENTRO =        -0.02567444
  eigenvalues    EBANDS =      -441.37390789
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25666762 eV

  energy without entropy =      -80.23099319  energy(sigma->0) =      -80.24383041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.9080: real time      2.9090
     EDDAV:  cpu time      2.3960: real time      2.3963
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3323
    MIXING:  cpu time      0.1024: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time      5.8513: real time      5.8530

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3058952E-02  (-0.3251417E-02)
 number of electron     127.0000014 magnetization       1.1800135
 augmentation part       37.9320982 magnetization       0.6090961

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027409 electrons x Angstroem
 Tr[quadrupol]      -637.754920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000124 eV
 added-field ion interaction         -0.337686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21922E-01    rms(broyden)= 0.21920E-01
  rms(prec ) = 0.23209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5280
  0.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78485646
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.59670605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07346418
  PAW double counting   =     11065.69216418   -10759.58437301
  entropy T*S    EENTRO =        -0.02571405
  eigenvalues    EBANDS =      -441.42414318
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25972658 eV

  energy without entropy =      -80.23401252  energy(sigma->0) =      -80.24686955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9169: real time      2.9173
     EDDAV:  cpu time      2.3317: real time      2.3320
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3318
    MIXING:  cpu time      0.0934: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time      5.7851: real time      5.7859

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1129614E-03  (-0.1416850E-03)
 number of electron     127.0000014 magnetization       1.1791057
 augmentation part       37.9321408 magnetization       0.6192274

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024533 electrons x Angstroem
 Tr[quadrupol]      -637.761498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000100 eV
 added-field ion interaction         -0.302249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17085E-01    rms(broyden)= 0.17085E-01
  rms(prec ) = 0.19548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7281
  1.0983  0.3580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82031791
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.72403024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07164538
  PAW double counting   =     11065.10057336   -10758.99037273
  entropy T*S    EENTRO =        -0.02565142
  eigenvalues    EBANDS =      -441.33282077
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25961361 eV

  energy without entropy =      -80.23396219  energy(sigma->0) =      -80.24678790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1108
    SETDIJ:  cpu time      2.9186: real time      2.9189
     EDDAV:  cpu time      2.3287: real time      2.3292
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3439: real time      0.3439
    MIXING:  cpu time      0.1138: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time      5.8165: real time      5.8174

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3606528E-04  (-0.1150972E-03)
 number of electron     127.0000014 magnetization       1.1786037
 augmentation part       37.9311777 magnetization       0.6118750

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030286 electrons x Angstroem
 Tr[quadrupol]      -637.759878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000152 eV
 added-field ion interaction         -0.373120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17187E-01    rms(broyden)= 0.17187E-01
  rms(prec ) = 0.23152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  1.5025  0.4279  0.2701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74939445
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.73976452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07162286
  PAW double counting   =     11064.30475595   -10758.19123251
  entropy T*S    EENTRO =        -0.02544997
  eigenvalues    EBANDS =      -441.24970084
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25964968 eV

  energy without entropy =      -80.23419971  energy(sigma->0) =      -80.24692470


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1199: real time      0.1200
    SETDIJ:  cpu time      2.9147: real time      2.9153
     EDDAV:  cpu time      2.3599: real time      2.3603
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3318
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      5.8225: real time      5.8236

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3009411E-03  (-0.1002189E-03)
 number of electron     127.0000014 magnetization       1.1785068
 augmentation part       37.9331569 magnetization       0.6107032

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024574 electrons x Angstroem
 Tr[quadrupol]      -637.759099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000100 eV
 added-field ion interaction         -0.302757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12243E-01    rms(broyden)= 0.12243E-01
  rms(prec ) = 0.15040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  2.2611  0.8062  0.3277  0.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81980989
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.63349105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07144703
  PAW double counting   =     11063.57131866   -10757.45615076
  entropy T*S    EENTRO =        -0.02593692
  eigenvalues    EBANDS =      -441.42707048
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25934874 eV

  energy without entropy =      -80.23341182  energy(sigma->0) =      -80.24638028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.9148: real time      2.9153
     EDDAV:  cpu time      2.3148: real time      2.3152
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3327
    MIXING:  cpu time      0.1064: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.7797: real time      5.7806

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.9424464E-04  (-0.3295470E-04)
 number of electron     127.0000014 magnetization       1.1783698
 augmentation part       37.9326336 magnetization       0.6135548

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026404 electrons x Angstroem
 Tr[quadrupol]      -637.761748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000115 eV
 added-field ion interaction         -0.325294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42242E-02    rms(broyden)= 0.42240E-02
  rms(prec ) = 0.44889E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8417
  2.3902  0.8314  0.4692  0.3349  0.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79725750
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.72301650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07235290
  PAW double counting   =     11063.03835814   -10756.92043016
  entropy T*S    EENTRO =        -0.02559048
  eigenvalues    EBANDS =      -441.31891079
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25925449 eV

  energy without entropy =      -80.23366401  energy(sigma->0) =      -80.24645925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1138: real time      0.1139
    SETDIJ:  cpu time      2.9150: real time      2.9161
     EDDAV:  cpu time      2.4331: real time      2.4334
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3308: real time      0.3309
    MIXING:  cpu time      0.1076: real time      0.1076
    --------------------------------------------
      LOOP:  cpu time      5.9011: real time      5.9028

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.7045870E-05  (-0.4850211E-05)
 number of electron     127.0000014 magnetization       1.1784065
 augmentation part       37.9324590 magnetization       0.6123811

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026451 electrons x Angstroem
 Tr[quadrupol]      -637.761920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.325877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22511E-02    rms(broyden)= 0.22511E-02
  rms(prec ) = 0.24194E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.3569  0.7506  0.7506  0.1842  0.3799  0.3227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79667354
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.73029544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07252849
  PAW double counting   =     11062.94619333   -10756.82788732
  entropy T*S    EENTRO =        -0.02571828
  eigenvalues    EBANDS =      -441.31146667
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25924745 eV

  energy without entropy =      -80.23352917  energy(sigma->0) =      -80.24638831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9155: real time      2.9160
     EDDAV:  cpu time      2.3805: real time      2.3808
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3391: real time      0.3392
    MIXING:  cpu time      0.1119: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time      5.8595: real time      5.8606

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.8237250E-05  (-0.9124451E-06)
 number of electron     127.0000014 magnetization       1.1782426
 augmentation part       37.9323367 magnetization       0.6133423

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026314 electrons x Angstroem
 Tr[quadrupol]      -637.762747

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000115 eV
 added-field ion interaction         -0.324187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14811E-02    rms(broyden)= 0.14811E-02
  rms(prec ) = 0.15807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8579
  2.4201  1.0910  1.0910  0.5318  0.1839  0.3136  0.3740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79836501
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.74639332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07239442
  PAW double counting   =     11062.93991526   -10756.82143048
  entropy T*S    EENTRO =        -0.02566469
  eigenvalues    EBANDS =      -441.29716679
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25925569 eV

  energy without entropy =      -80.23359100  energy(sigma->0) =      -80.24642334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.9274: real time      2.9281
     EDDAV:  cpu time      2.4359: real time      2.4364
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3372: real time      0.3372
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      5.9268: real time      5.9281

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.9519848E-05  (-0.8843034E-06)
 number of electron     127.0000014 magnetization       1.1781491
 augmentation part       37.9323424 magnetization       0.6126898

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026138 electrons x Angstroem
 Tr[quadrupol]      -637.763470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000113 eV
 added-field ion interaction         -0.322020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77613E-03    rms(broyden)= 0.77612E-03
  rms(prec ) = 0.82117E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8855
  2.4370  1.3213  1.3213  0.7233  0.1839  0.4306  0.3584  0.3080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80053372
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.75641326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07245814
  PAW double counting   =     11062.90637650   -10756.78776039
  entropy T*S    EENTRO =        -0.02567876
  eigenvalues    EBANDS =      -441.28950607
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25926521 eV

  energy without entropy =      -80.23358645  energy(sigma->0) =      -80.24642583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1136: real time      0.1137
    SETDIJ:  cpu time      2.9311: real time      2.9317
     EDDAV:  cpu time      2.3239: real time      2.3245
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3500: real time      0.3500
    MIXING:  cpu time      0.1168: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time      5.8361: real time      5.8374

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1094863E-04  (-0.2514982E-06)
 number of electron     127.0000014 magnetization       1.1780633
 augmentation part       37.9323789 magnetization       0.6128398

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026006 electrons x Angstroem
 Tr[quadrupol]      -637.764204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000112 eV
 added-field ion interaction         -0.320396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39457E-03    rms(broyden)= 0.39456E-03
  rms(prec ) = 0.45845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8761
  2.5233  1.3469  1.3469  0.8289  0.5706  0.1839  0.4364  0.3398  0.3086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80215873
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.77185491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07272860
  PAW double counting   =     11062.90220829   -10756.78369775
  entropy T*S    EENTRO =        -0.02567953
  eigenvalues    EBANDS =      -441.27586447
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25927615 eV

  energy without entropy =      -80.23359662  energy(sigma->0) =      -80.24643639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9193: real time      2.9197
     EDDAV:  cpu time      1.9248: real time      1.9252
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3543: real time      0.3545
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      5.4244: real time      5.4254

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.6495466E-05  (-0.4265967E-07)
 number of electron     127.0000014 magnetization       1.1779843
 augmentation part       37.9323561 magnetization       0.6128428

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025946 electrons x Angstroem
 Tr[quadrupol]      -637.764831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000111 eV
 added-field ion interaction         -0.319662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20040E-03    rms(broyden)= 0.20039E-03
  rms(prec ) = 0.24911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8690
  2.5392  1.5313  1.1078  1.1078  0.6750  0.1839  0.4853  0.4087  0.3092  0.3418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80289335
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.78540740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07282314
  PAW double counting   =     11062.90327138   -10756.78478644
  entropy T*S    EENTRO =        -0.02567676
  eigenvalues    EBANDS =      -441.26312482
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25928265 eV

  energy without entropy =      -80.23360589  energy(sigma->0) =      -80.24644427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1217: real time      0.1218
    SETDIJ:  cpu time      2.9077: real time      2.9090
     EDDAV:  cpu time      1.9134: real time      1.9138
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.4149: real time      0.4150
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      5.4803: real time      5.4822

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5154092E-05  (-0.9594571E-08)
 number of electron     127.0000014 magnetization       1.1779039
 augmentation part       37.9323326 magnetization       0.6127470

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025880 electrons x Angstroem
 Tr[quadrupol]      -637.765403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000111 eV
 added-field ion interaction         -0.318845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11411E-03    rms(broyden)= 0.11410E-03
  rms(prec ) = 0.15928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8685
  2.5628  1.5558  1.1672  1.1672  0.8079  0.6095  0.1839  0.4656  0.3838  0.3087
  0.3414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80371094
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.79639057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07282566
  PAW double counting   =     11062.90735214   -10756.78886123
  entropy T*S    EENTRO =        -0.02567613
  eigenvalues    EBANDS =      -441.25297352
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25928780 eV

  energy without entropy =      -80.23361167  energy(sigma->0) =      -80.24644974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1135
    SETDIJ:  cpu time      2.9294: real time      2.9299
     EDDAV:  cpu time      1.9296: real time      1.9301
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3423: real time      0.3425
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      5.4381: real time      5.4395

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.5518763E-05  (-0.3817225E-08)
 number of electron     127.0000014 magnetization       1.1778083
 augmentation part       37.9323313 magnetization       0.6126485

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025825 electrons x Angstroem
 Tr[quadrupol]      -637.765896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000110 eV
 added-field ion interaction         -0.318165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84668E-04    rms(broyden)= 0.84667E-04
  rms(prec ) = 0.10730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8849
  2.5950  1.7218  1.2959  1.2959  0.8677  0.6822  0.1839  0.4977  0.4611  0.3085
  0.3661  0.3427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80439117
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.80486683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07284661
  PAW double counting   =     11062.90797786   -10756.78949905
  entropy T*S    EENTRO =        -0.02567581
  eigenvalues    EBANDS =      -441.24519216
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25929332 eV

  energy without entropy =      -80.23361751  energy(sigma->0) =      -80.24645542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1240: real time      0.1241
    SETDIJ:  cpu time      2.9355: real time      2.9363
     EDDAV:  cpu time      1.8887: real time      1.8890
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3333
    MIXING:  cpu time      0.1194: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      5.4017: real time      5.4030

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.6454473E-05  (-0.2399084E-08)
 number of electron     127.0000014 magnetization       1.1776714
 augmentation part       37.9323341 magnetization       0.6125147

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025748 electrons x Angstroem
 Tr[quadrupol]      -637.766485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000110 eV
 added-field ion interaction         -0.317219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68453E-04    rms(broyden)= 0.68453E-04
  rms(prec ) = 0.85682E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9234
  2.6423  2.1133  1.3853  1.3853  0.8780  0.8780  0.6246  0.1839  0.4945  0.4107
  0.3085  0.3398  0.3604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80533782
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.81471724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07288281
  PAW double counting   =     11062.90931423   -10756.79086029
  entropy T*S    EENTRO =        -0.02567533
  eigenvalues    EBANDS =      -441.23630667
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25929978 eV

  energy without entropy =      -80.23362444  energy(sigma->0) =      -80.24646211


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9082: real time      2.9090
     EDDAV:  cpu time      1.9199: real time      1.9202
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3333
    MIXING:  cpu time      0.1228: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      5.3970: real time      5.3984

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.8765470E-05  (-0.3527051E-08)
 number of electron     127.0000014 magnetization       1.1775709
 augmentation part       37.9323366 magnetization       0.6124302

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025618 electrons x Angstroem
 Tr[quadrupol]      -637.767356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000109 eV
 added-field ion interaction         -0.315615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80387E-04    rms(broyden)= 0.80386E-04
  rms(prec ) = 0.11385E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9607
  2.8860  2.4751  1.4898  1.1617  1.1617  1.0143  0.6684  0.1839  0.5129  0.5129
  0.3907  0.3088  0.3482  0.3360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80694281
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.82851585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07292687
  PAW double counting   =     11062.91061403   -10756.79217980
  entropy T*S    EENTRO =        -0.02567599
  eigenvalues    EBANDS =      -441.22414550
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25930854 eV

  energy without entropy =      -80.23363255  energy(sigma->0) =      -80.24647055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9064: real time      2.9070
     EDDAV:  cpu time      1.9253: real time      1.9256
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3340: real time      0.3342
    MIXING:  cpu time      0.1237: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      5.4002: real time      5.4014

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5779126E-05  (-0.2215218E-08)
 number of electron     127.0000014 magnetization       1.1774475
 augmentation part       37.9323366 magnetization       0.6123354

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025524 electrons x Angstroem
 Tr[quadrupol]      -637.768007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000108 eV
 added-field ion interaction         -0.314453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76148E-04    rms(broyden)= 0.76147E-04
  rms(prec ) = 0.11084E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0510
  4.0909  2.5471  1.7192  1.2724  1.2724  0.9022  0.7829  0.6464  0.1839  0.5344
  0.4375  0.3911  0.3086  0.3440  0.3329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80810588
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.83827115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07295404
  PAW double counting   =     11062.90949115   -10756.79105757
  entropy T*S    EENTRO =        -0.02567560
  eigenvalues    EBANDS =      -441.21558596
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25931432 eV

  energy without entropy =      -80.23363872  energy(sigma->0) =      -80.24647652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1098
    SETDIJ:  cpu time      2.9054: real time      2.9058
     EDDAV:  cpu time      1.9177: real time      1.9181
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3361: real time      0.3361
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      5.3947: real time      5.3955

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.5567330E-05  (-0.2705276E-08)
 number of electron     127.0000014 magnetization       1.1773781
 augmentation part       37.9323331 magnetization       0.6122627

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025416 electrons x Angstroem
 Tr[quadrupol]      -637.768804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.313127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41953E-04    rms(broyden)= 0.41952E-04
  rms(prec ) = 0.62099E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1634
  5.8054  2.5461  1.8467  1.3828  1.3828  0.9042  0.9042  0.7280  0.1839  0.6146
  0.5030  0.4415  0.3845  0.3086  0.3450  0.3327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80943218
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.84979429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07298615
  PAW double counting   =     11062.90629720   -10756.78785592
  entropy T*S    EENTRO =        -0.02567493
  eigenvalues    EBANDS =      -441.20543517
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25931989 eV

  energy without entropy =      -80.23364496  energy(sigma->0) =      -80.24648242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1013
    SETDIJ:  cpu time      2.9040: real time      2.9049
     EDDAV:  cpu time      1.8869: real time      1.8872
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3351: real time      0.3352
    MIXING:  cpu time      0.1284: real time      0.1284
    --------------------------------------------
      LOOP:  cpu time      5.3565: real time      5.3578

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2225694E-05  (-0.1328841E-08)
 number of electron     127.0000014 magnetization       1.1773458
 augmentation part       37.9323320 magnetization       0.6122444

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025356 electrons x Angstroem
 Tr[quadrupol]      -637.769263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.312383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21680E-04    rms(broyden)= 0.21680E-04
  rms(prec ) = 0.27249E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2019
  6.7450  2.5661  1.9223  1.4222  1.4222  0.9883  0.9883  0.7220  0.7220  0.1839
  0.5079  0.4716  0.4108  0.3086  0.3749  0.3422  0.3342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81017695
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.85580416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07300513
  PAW double counting   =     11062.90414561   -10756.78569837
  entropy T*S    EENTRO =        -0.02567383
  eigenvalues    EBANDS =      -441.20019834
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25932211 eV

  energy without entropy =      -80.23364829  energy(sigma->0) =      -80.24648520


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9231: real time      2.9236
     EDDAV:  cpu time      1.9059: real time      1.9064
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9402: real time      4.9413

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.7106719E-06  (-0.4334029E-09)
 number of electron     127.0000014 magnetization       1.1773458
 augmentation part       37.9323320 magnetization       0.6122444

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025324 electrons x Angstroem
 Tr[quadrupol]      -637.769488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.311992 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81056809
  Ewald energy   TEWEN  =     28899.60275206
  -Hartree energ DENC   =    -38376.85804468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.07300696
  PAW double counting   =     11062.90361765   -10756.78516426
  entropy T*S    EENTRO =        -0.02567384
  eigenvalues    EBANDS =      -441.19835766
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25932283 eV

  energy without entropy =      -80.23364899  energy(sigma->0) =      -80.24648591


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7288       2 -73.7229       3 -73.7304       4 -73.7535       5 -74.1061
       6 -73.9269       7 -74.1001       8 -74.1022       9 -74.6290      10 -73.6276
      11 -73.6201      12 -73.6203      13 -75.2037      14 -39.0003
 
 
 
 E-fermi :   0.0852     XC(G=0):  -5.6412     alpha+bet : -5.6936

 val. band max:        0.0828756490   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0854246207   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0025489717
 Fermi energy:         0.0851904349

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8685      1.00000
      2      -9.1713      1.00000
      3      -7.5860      1.00000
      4      -7.0648      1.00000
      5      -6.8173      1.00000
      6      -6.5832      1.00000
      7      -6.5688      1.00000
      8      -6.4882      1.00000
      9      -6.3516      1.00000
     10      -6.3479      1.00000
     11      -6.2966      1.00000
     12      -5.9106      1.00000
     13      -5.9060      1.00000
     14      -5.8400      1.00000
     15      -5.7732      1.00000
     16      -5.7588      1.00000
     17      -5.6652      1.00000
     18      -4.6387      1.00000
     19      -4.5415      1.00000
     20      -4.1264      1.00000
     21      -3.9986      1.00000
     22      -3.9527      1.00000
     23      -3.8722      1.00000
     24      -3.7607      1.00000
     25      -3.6268      1.00000
     26      -3.6246      1.00000
     27      -3.5408      1.00000
     28      -3.3149      1.00000
     29      -3.3100      1.00000
     30      -3.1883      1.00000
     31      -3.1872      1.00000
     32      -2.9718      1.00000
     33      -2.9270      1.00000
     34      -2.8678      1.00000
     35      -2.8453      1.00000
     36      -2.4198      1.00000
     37      -2.2557      1.00000
     38      -2.2154      1.00000
     39      -1.8939      1.00000
     40      -1.5526      1.00000
     41      -1.4391      1.00000
     42      -1.4047      1.00000
     43      -1.3869      1.00000
     44      -1.3375      1.00000
     45      -1.3330      1.00000
     46      -1.3064      1.00000
     47      -0.9243      1.00000
     48      -0.7627      1.00000
     49      -0.6812      1.00000
     50      -0.6024      1.00000
     51      -0.3555      1.00000
     52      -0.3205      1.00000
     53      -0.2433      1.00000
     54      -0.1890      1.00000
     55      -0.1774      1.00000
     56      -0.1017      1.00000
     57      -0.0868      1.00000
     58       0.0542      0.80934
     59       0.0829      0.52610
     60       0.0854      0.49736
     61       0.2345      0.00001
     62       0.2655      0.00000
     63       0.2693      0.00000
     64       0.3989      0.00000
     65       0.4000      0.00000
     66       0.4009      0.00000
     67       0.4793      0.00000
     68       0.9916      0.00000
     69       1.1467      0.00000
     70       1.2846      0.00000
     71       1.6353      0.00000
     72       2.7172      0.00000
     73       2.7764      0.00000
     74       2.7957      0.00000
     75       2.8061      0.00000
     76       2.8263      0.00000
     77       2.8756      0.00000
     78       5.2371      0.00000
     79       5.6607      0.00000
     80       5.8555      0.00000
     81       5.8992      0.00000
     82       5.9598      0.00000
     83       6.0813      0.00000
     84       6.1157      0.00000
     85       6.4020      0.00000
     86       6.4647      0.00000
     87       6.8344      0.00000
     88       6.8768      0.00000
     89       7.7654      0.00000
     90       7.9614      0.00000
     91       8.5423      0.00000
     92       9.1980      0.00000
     93       9.4600      0.00000
     94       9.8275      0.00000
     95      10.1894      0.00000
     96      10.6386      0.00000
     97      10.8075      0.00000
     98      10.9139      0.00000
     99      11.0452      0.00000
    100      11.0618      0.00000
    101      11.1061      0.00000
    102      11.1467      0.00000
    103      11.2364      0.00000
    104      11.4739      0.00000
    105      11.9730      0.00000
    106      12.0411      0.00000
    107      12.0917      0.00000
    108      12.2114      0.00000
    109      12.4482      0.00000
    110      12.4601      0.00000
    111      12.5243      0.00000
    112      12.7579      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8671      1.00000
      2      -7.4169      1.00000
      3      -7.3180      1.00000
      4      -6.7066      1.00000
      5      -6.0771      1.00000
      6      -6.0134      1.00000
      7      -5.7064      1.00000
      8      -5.6339      1.00000
      9      -5.5234      1.00000
     10      -5.5149      1.00000
     11      -5.3728      1.00000
     12      -5.3357      1.00000
     13      -5.0490      1.00000
     14      -5.0043      1.00000
     15      -4.8240      1.00000
     16      -4.7173      1.00000
     17      -4.6439      1.00000
     18      -4.6257      1.00000
     19      -4.3994      1.00000
     20      -4.3079      1.00000
     21      -4.2227      1.00000
     22      -4.1711      1.00000
     23      -4.1428      1.00000
     24      -4.1081      1.00000
     25      -3.9433      1.00000
     26      -3.7211      1.00000
     27      -3.6103      1.00000
     28      -3.5855      1.00000
     29      -3.4695      1.00000
     30      -3.3628      1.00000
     31      -3.3370      1.00000
     32      -3.2991      1.00000
     33      -3.1808      1.00000
     34      -3.0464      1.00000
     35      -3.0065      1.00000
     36      -2.9719      1.00000
     37      -2.9325      1.00000
     38      -2.9041      1.00000
     39      -2.8241      1.00000
     40      -2.6553      1.00000
     41      -2.6206      1.00000
     42      -2.5211      1.00000
     43      -2.4456      1.00000
     44      -2.1779      1.00000
     45      -2.1536      1.00000
     46      -2.0657      1.00000
     47      -1.8465      1.00000
     48      -1.8293      1.00000
     49      -1.7448      1.00000
     50      -1.7262      1.00000
     51      -1.6245      1.00000
     52      -1.5794      1.00000
     53      -1.5352      1.00000
     54      -1.4529      1.00000
     55      -1.4507      1.00000
     56      -1.2886      1.00000
     57      -0.9036      1.00000
     58      -0.8638      1.00000
     59      -0.8127      1.00000
     60      -0.7268      1.00000
     61      -0.5137      1.00000
     62      -0.4510      1.00000
     63      -0.2016      1.00000
     64      -0.1217      1.00000
     65      -0.0337      0.99961
     66       0.0480      0.85350
     67       0.1450      0.04532
     68       0.5143      0.00000
     69       1.5430      0.00000
     70       2.0524      0.00000
     71       2.1371      0.00000
     72       2.2143      0.00000
     73       3.0205      0.00000
     74       3.0398      0.00000
     75       4.5924      0.00000
     76       4.7106      0.00000
     77       4.8505      0.00000
     78       5.4602      0.00000
     79       6.3633      0.00000
     80       6.8366      0.00000
     81       7.2998      0.00000
     82       7.4442      0.00000
     83       7.5182      0.00000
     84       7.5589      0.00000
     85       7.7591      0.00000
     86       7.8839      0.00000
     87       7.9935      0.00000
     88       8.0140      0.00000
     89       8.3012      0.00000
     90       8.5845      0.00000
     91       9.1797      0.00000
     92       9.4167      0.00000
     93       9.4548      0.00000
     94       9.6208      0.00000
     95       9.6980      0.00000
     96       9.8451      0.00000
     97       9.9710      0.00000
     98      10.0659      0.00000
     99      10.4993      0.00000
    100      10.6816      0.00000
    101      10.9146      0.00000
    102      11.0466      0.00000
    103      11.4639      0.00000
    104      11.5486      0.00000
    105      11.8655      0.00000
    106      12.1144      0.00000
    107      12.2583      0.00000
    108      12.5277      0.00000
    109      12.5564      0.00000
    110      12.6876      0.00000
    111      12.7827      0.00000
    112      12.8895      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8671      1.00000
      2      -7.4239      1.00000
      3      -7.3262      1.00000
      4      -6.6838      1.00000
      5      -6.0707      1.00000
      6      -6.0515      1.00000
      7      -5.6891      1.00000
      8      -5.6203      1.00000
      9      -5.5270      1.00000
     10      -5.5015      1.00000
     11      -5.3804      1.00000
     12      -5.3342      1.00000
     13      -5.0593      1.00000
     14      -5.0050      1.00000
     15      -4.9012      1.00000
     16      -4.7287      1.00000
     17      -4.6385      1.00000
     18      -4.6149      1.00000
     19      -4.4218      1.00000
     20      -4.3240      1.00000
     21      -4.2084      1.00000
     22      -4.1770      1.00000
     23      -4.1318      1.00000
     24      -4.0925      1.00000
     25      -3.8628      1.00000
     26      -3.6946      1.00000
     27      -3.6312      1.00000
     28      -3.5752      1.00000
     29      -3.4544      1.00000
     30      -3.3613      1.00000
     31      -3.3207      1.00000
     32      -3.2944      1.00000
     33      -3.1771      1.00000
     34      -3.0403      1.00000
     35      -3.0148      1.00000
     36      -2.9652      1.00000
     37      -2.9383      1.00000
     38      -2.8976      1.00000
     39      -2.8008      1.00000
     40      -2.6528      1.00000
     41      -2.6264      1.00000
     42      -2.5341      1.00000
     43      -2.5177      1.00000
     44      -2.1718      1.00000
     45      -2.1513      1.00000
     46      -2.0627      1.00000
     47      -1.8436      1.00000
     48      -1.8159      1.00000
     49      -1.7412      1.00000
     50      -1.7275      1.00000
     51      -1.6270      1.00000
     52      -1.5845      1.00000
     53      -1.5287      1.00000
     54      -1.4545      1.00000
     55      -1.4469      1.00000
     56      -1.2850      1.00000
     57      -0.9124      1.00000
     58      -0.8532      1.00000
     59      -0.8210      1.00000
     60      -0.7233      1.00000
     61      -0.5283      1.00000
     62      -0.4441      1.00000
     63      -0.1983      1.00000
     64      -0.1215      1.00000
     65      -0.0265      0.99921
     66       0.0575      0.78318
     67       0.1384      0.06628
     68       0.4861      0.00000
     69       1.5362      0.00000
     70       2.0505      0.00000
     71       2.1357      0.00000
     72       2.2011      0.00000
     73       3.0223      0.00000
     74       3.0425      0.00000
     75       4.5388      0.00000
     76       4.7260      0.00000
     77       4.8495      0.00000
     78       5.4883      0.00000
     79       6.3769      0.00000
     80       6.8380      0.00000
     81       7.2993      0.00000
     82       7.4322      0.00000
     83       7.4944      0.00000
     84       7.5604      0.00000
     85       7.7515      0.00000
     86       7.9166      0.00000
     87       7.9902      0.00000
     88       8.0224      0.00000
     89       8.3465      0.00000
     90       8.5146      0.00000
     91       9.1446      0.00000
     92       9.3956      0.00000
     93       9.5243      0.00000
     94       9.6565      0.00000
     95       9.7141      0.00000
     96       9.8829      0.00000
     97      10.0023      0.00000
     98      10.0435      0.00000
     99      10.4511      0.00000
    100      10.6355      0.00000
    101      10.9060      0.00000
    102      11.0312      0.00000
    103      11.3874      0.00000
    104      11.6243      0.00000
    105      11.9252      0.00000
    106      12.1439      0.00000
    107      12.2932      0.00000
    108      12.4751      0.00000
    109      12.6768      0.00000
    110      12.7034      0.00000
    111      12.7439      0.00000
    112      12.8398      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8673      1.00000
      2      -7.4256      1.00000
      3      -7.3187      1.00000
      4      -6.6905      1.00000
      5      -6.0733      1.00000
      6      -6.0431      1.00000
      7      -5.7026      1.00000
      8      -5.6311      1.00000
      9      -5.5206      1.00000
     10      -5.5028      1.00000
     11      -5.3898      1.00000
     12      -5.2981      1.00000
     13      -5.0509      1.00000
     14      -4.9973      1.00000
     15      -4.8716      1.00000
     16      -4.7358      1.00000
     17      -4.6446      1.00000
     18      -4.6060      1.00000
     19      -4.4143      1.00000
     20      -4.2600      1.00000
     21      -4.2397      1.00000
     22      -4.1740      1.00000
     23      -4.1194      1.00000
     24      -4.0306      1.00000
     25      -3.9667      1.00000
     26      -3.7847      1.00000
     27      -3.5934      1.00000
     28      -3.5616      1.00000
     29      -3.4559      1.00000
     30      -3.3602      1.00000
     31      -3.3274      1.00000
     32      -3.2950      1.00000
     33      -3.1713      1.00000
     34      -3.0396      1.00000
     35      -3.0161      1.00000
     36      -2.9872      1.00000
     37      -2.9371      1.00000
     38      -2.9055      1.00000
     39      -2.7898      1.00000
     40      -2.6639      1.00000
     41      -2.6481      1.00000
     42      -2.5744      1.00000
     43      -2.5241      1.00000
     44      -2.2026      1.00000
     45      -2.1632      1.00000
     46      -2.1392      1.00000
     47      -1.8412      1.00000
     48      -1.8113      1.00000
     49      -1.7436      1.00000
     50      -1.7299      1.00000
     51      -1.6208      1.00000
     52      -1.5796      1.00000
     53      -1.4529      1.00000
     54      -1.4494      1.00000
     55      -1.4185      1.00000
     56      -1.0459      1.00000
     57      -1.0393      1.00000
     58      -0.8865      1.00000
     59      -0.8320      1.00000
     60      -0.8097      1.00000
     61      -0.4893      1.00000
     62      -0.3566      1.00000
     63      -0.2002      1.00000
     64      -0.1608      1.00000
     65      -0.0312      0.99950
     66       0.0642      0.72339
     67       0.1427      0.05180
     68       0.4960      0.00000
     69       1.5713      0.00000
     70       2.0421      0.00000
     71       2.1197      0.00000
     72       2.1729      0.00000
     73       2.9880      0.00000
     74       3.0530      0.00000
     75       4.5464      0.00000
     76       4.6594      0.00000
     77       4.8524      0.00000
     78       5.4588      0.00000
     79       6.4558      0.00000
     80       6.7440      0.00000
     81       7.4140      0.00000
     82       7.4351      0.00000
     83       7.4609      0.00000
     84       7.5099      0.00000
     85       7.6856      0.00000
     86       7.8877      0.00000
     87       7.9941      0.00000
     88       8.0293      0.00000
     89       8.3396      0.00000
     90       8.6716      0.00000
     91       9.1619      0.00000
     92       9.3761      0.00000
     93       9.5633      0.00000
     94       9.6860      0.00000
     95       9.7658      0.00000
     96       9.7954      0.00000
     97       9.9814      0.00000
     98      10.2002      0.00000
     99      10.4919      0.00000
    100      10.6912      0.00000
    101      10.9874      0.00000
    102      11.1381      0.00000
    103      11.4616      0.00000
    104      11.6667      0.00000
    105      11.8804      0.00000
    106      12.0826      0.00000
    107      12.3835      0.00000
    108      12.4137      0.00000
    109      12.5931      0.00000
    110      12.6864      0.00000
    111      12.8125      0.00000
    112      12.8739      0.00000
 Fermi energy:         0.0851904349

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8565      1.00000
      2      -9.1545      1.00000
      3      -7.5788      1.00000
      4      -7.0180      1.00000
      5      -6.7864      1.00000
      6      -6.5013      1.00000
      7      -6.4767      1.00000
      8      -6.4160      1.00000
      9      -6.3184      1.00000
     10      -6.3148      1.00000
     11      -6.2577      1.00000
     12      -5.8917      1.00000
     13      -5.8876      1.00000
     14      -5.8216      1.00000
     15      -5.7145      1.00000
     16      -5.6994      1.00000
     17      -5.6071      1.00000
     18      -4.6135      1.00000
     19      -4.5205      1.00000
     20      -4.1011      1.00000
     21      -3.9501      1.00000
     22      -3.8888      1.00000
     23      -3.8029      1.00000
     24      -3.6868      1.00000
     25      -3.5005      1.00000
     26      -3.4994      1.00000
     27      -3.4732      1.00000
     28      -3.2617      1.00000
     29      -3.2544      1.00000
     30      -3.1596      1.00000
     31      -3.1583      1.00000
     32      -2.9479      1.00000
     33      -2.8583      1.00000
     34      -2.7938      1.00000
     35      -2.7891      1.00000
     36      -2.3832      1.00000
     37      -2.2323      1.00000
     38      -2.1899      1.00000
     39      -1.8240      1.00000
     40      -1.5197      1.00000
     41      -1.3923      1.00000
     42      -1.3325      1.00000
     43      -1.3142      1.00000
     44      -1.3135      1.00000
     45      -1.2537      1.00000
     46      -1.2319      1.00000
     47      -0.8793      1.00000
     48      -0.7299      1.00000
     49      -0.6509      1.00000
     50      -0.5560      1.00000
     51      -0.2854      1.00000
     52      -0.2538      1.00000
     53      -0.1868      1.00000
     54      -0.1396      1.00000
     55      -0.1266      1.00000
     56      -0.0347      0.99965
     57      -0.0178      0.99820
     58       0.2141      0.00013
     59       0.2231      0.00005
     60       0.2270      0.00003
     61       0.2837      0.00000
     62       0.3064      0.00000
     63       0.3107      0.00000
     64       0.4422      0.00000
     65       0.4820      0.00000
     66       0.4856      0.00000
     67       0.5057      0.00000
     68       1.0091      0.00000
     69       1.1541      0.00000
     70       1.2948      0.00000
     71       1.6517      0.00000
     72       2.7532      0.00000
     73       2.8115      0.00000
     74       2.8443      0.00000
     75       2.8476      0.00000
     76       2.8852      0.00000
     77       2.9146      0.00000
     78       5.2392      0.00000
     79       5.6559      0.00000
     80       5.8794      0.00000
     81       5.9277      0.00000
     82       6.0202      0.00000
     83       6.1088      0.00000
     84       6.1410      0.00000
     85       6.3975      0.00000
     86       6.5161      0.00000
     87       6.8847      0.00000
     88       6.9288      0.00000
     89       7.7974      0.00000
     90       7.9490      0.00000
     91       8.5596      0.00000
     92       9.2089      0.00000
     93       9.4726      0.00000
     94       9.8400      0.00000
     95      10.2148      0.00000
     96      10.6582      0.00000
     97      10.8238      0.00000
     98      10.9229      0.00000
     99      11.0498      0.00000
    100      11.0657      0.00000
    101      11.1094      0.00000
    102      11.1497      0.00000
    103      11.2376      0.00000
    104      11.4799      0.00000
    105      11.9733      0.00000
    106      12.0343      0.00000
    107      12.0866      0.00000
    108      12.2036      0.00000
    109      12.4355      0.00000
    110      12.4478      0.00000
    111      12.5146      0.00000
    112      12.7409      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8550      1.00000
      2      -7.3974      1.00000
      3      -7.2950      1.00000
      4      -6.6949      1.00000
      5      -6.0568      1.00000
      6      -5.9877      1.00000
      7      -5.6575      1.00000
      8      -5.5650      1.00000
      9      -5.4869      1.00000
     10      -5.4675      1.00000
     11      -5.3268      1.00000
     12      -5.2888      1.00000
     13      -4.9612      1.00000
     14      -4.8955      1.00000
     15      -4.7662      1.00000
     16      -4.6747      1.00000
     17      -4.6025      1.00000
     18      -4.5857      1.00000
     19      -4.3599      1.00000
     20      -4.2788      1.00000
     21      -4.1507      1.00000
     22      -4.1108      1.00000
     23      -4.0744      1.00000
     24      -4.0567      1.00000
     25      -3.8762      1.00000
     26      -3.6707      1.00000
     27      -3.5768      1.00000
     28      -3.5358      1.00000
     29      -3.4285      1.00000
     30      -3.3156      1.00000
     31      -3.3028      1.00000
     32      -3.2478      1.00000
     33      -3.1514      1.00000
     34      -3.0036      1.00000
     35      -2.9699      1.00000
     36      -2.9294      1.00000
     37      -2.8943      1.00000
     38      -2.8675      1.00000
     39      -2.7750      1.00000
     40      -2.6101      1.00000
     41      -2.5524      1.00000
     42      -2.4402      1.00000
     43      -2.4156      1.00000
     44      -2.0908      1.00000
     45      -2.0395      1.00000
     46      -1.9851      1.00000
     47      -1.8065      1.00000
     48      -1.7763      1.00000
     49      -1.7156      1.00000
     50      -1.6604      1.00000
     51      -1.5859      1.00000
     52      -1.5232      1.00000
     53      -1.4984      1.00000
     54      -1.4017      1.00000
     55      -1.3841      1.00000
     56      -1.2263      1.00000
     57      -0.8446      1.00000
     58      -0.7743      1.00000
     59      -0.7639      1.00000
     60      -0.6645      1.00000
     61      -0.4655      1.00000
     62      -0.3867      1.00000
     63      -0.1477      1.00000
     64      -0.0649      0.99999
     65       0.0391      0.90360
     66       0.1737      0.00617
     67       0.2359      0.00001
     68       0.5716      0.00000
     69       1.5937      0.00000
     70       2.1278      0.00000
     71       2.2005      0.00000
     72       2.2670      0.00000
     73       3.0466      0.00000
     74       3.0753      0.00000
     75       4.6147      0.00000
     76       4.7427      0.00000
     77       4.8882      0.00000
     78       5.4947      0.00000
     79       6.3728      0.00000
     80       6.8385      0.00000
     81       7.2917      0.00000
     82       7.4816      0.00000
     83       7.5492      0.00000
     84       7.5726      0.00000
     85       7.7559      0.00000
     86       7.8688      0.00000
     87       8.0089      0.00000
     88       8.0365      0.00000
     89       8.3246      0.00000
     90       8.6057      0.00000
     91       9.1828      0.00000
     92       9.4267      0.00000
     93       9.4692      0.00000
     94       9.6243      0.00000
     95       9.7101      0.00000
     96       9.8475      0.00000
     97       9.9744      0.00000
     98      10.0667      0.00000
     99      10.5056      0.00000
    100      10.6786      0.00000
    101      10.9070      0.00000
    102      11.0345      0.00000
    103      11.4682      0.00000
    104      11.5552      0.00000
    105      11.8700      0.00000
    106      12.1284      0.00000
    107      12.2689      0.00000
    108      12.5341      0.00000
    109      12.5626      0.00000
    110      12.6927      0.00000
    111      12.7929      0.00000
    112      12.9032      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8550      1.00000
      2      -7.4035      1.00000
      3      -7.3032      1.00000
      4      -6.6724      1.00000
      5      -6.0507      1.00000
      6      -6.0246      1.00000
      7      -5.6349      1.00000
      8      -5.5572      1.00000
      9      -5.4876      1.00000
     10      -5.4550      1.00000
     11      -5.3324      1.00000
     12      -5.2867      1.00000
     13      -4.9814      1.00000
     14      -4.8974      1.00000
     15      -4.8408      1.00000
     16      -4.6848      1.00000
     17      -4.6011      1.00000
     18      -4.5751      1.00000
     19      -4.3684      1.00000
     20      -4.2940      1.00000
     21      -4.1321      1.00000
     22      -4.1210      1.00000
     23      -4.0951      1.00000
     24      -4.0074      1.00000
     25      -3.8031      1.00000
     26      -3.6478      1.00000
     27      -3.6005      1.00000
     28      -3.5195      1.00000
     29      -3.4194      1.00000
     30      -3.3106      1.00000
     31      -3.2874      1.00000
     32      -3.2386      1.00000
     33      -3.1503      1.00000
     34      -2.9983      1.00000
     35      -2.9786      1.00000
     36      -2.9218      1.00000
     37      -2.8995      1.00000
     38      -2.8606      1.00000
     39      -2.7523      1.00000
     40      -2.6048      1.00000
     41      -2.5611      1.00000
     42      -2.4885      1.00000
     43      -2.4516      1.00000
     44      -2.0840      1.00000
     45      -2.0404      1.00000
     46      -1.9849      1.00000
     47      -1.7954      1.00000
     48      -1.7716      1.00000
     49      -1.7099      1.00000
     50      -1.6646      1.00000
     51      -1.5884      1.00000
     52      -1.5274      1.00000
     53      -1.4938      1.00000
     54      -1.4024      1.00000
     55      -1.3797      1.00000
     56      -1.2227      1.00000
     57      -0.8532      1.00000
     58      -0.7731      1.00000
     59      -0.7617      1.00000
     60      -0.6629      1.00000
     61      -0.4788      1.00000
     62      -0.3826      1.00000
     63      -0.1449      1.00000
     64      -0.0635      0.99999
     65       0.0486      0.84995
     66       0.1849      0.00240
     67       0.2318      0.00002
     68       0.5398      0.00000
     69       1.5872      0.00000
     70       2.1261      0.00000
     71       2.2009      0.00000
     72       2.2538      0.00000
     73       3.0469      0.00000
     74       3.0798      0.00000
     75       4.5622      0.00000
     76       4.7582      0.00000
     77       4.8876      0.00000
     78       5.5205      0.00000
     79       6.3889      0.00000
     80       6.8385      0.00000
     81       7.2945      0.00000
     82       7.4700      0.00000
     83       7.5295      0.00000
     84       7.5650      0.00000
     85       7.7474      0.00000
     86       7.9024      0.00000
     87       8.0057      0.00000
     88       8.0452      0.00000
     89       8.3710      0.00000
     90       8.5349      0.00000
     91       9.1541      0.00000
     92       9.4043      0.00000
     93       9.5330      0.00000
     94       9.6646      0.00000
     95       9.7213      0.00000
     96       9.8817      0.00000
     97      10.0056      0.00000
     98      10.0502      0.00000
     99      10.4562      0.00000
    100      10.6389      0.00000
    101      10.9010      0.00000
    102      11.0136      0.00000
    103      11.3852      0.00000
    104      11.6294      0.00000
    105      11.9382      0.00000
    106      12.1587      0.00000
    107      12.2995      0.00000
    108      12.4833      0.00000
    109      12.6819      0.00000
    110      12.7108      0.00000
    111      12.7497      0.00000
    112      12.8563      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8552      1.00000
      2      -7.4059      1.00000
      3      -7.2961      1.00000
      4      -6.6784      1.00000
      5      -6.0532      1.00000
      6      -6.0181      1.00000
      7      -5.6530      1.00000
      8      -5.5664      1.00000
      9      -5.4783      1.00000
     10      -5.4592      1.00000
     11      -5.3432      1.00000
     12      -5.2508      1.00000
     13      -4.9653      1.00000
     14      -4.8903      1.00000
     15      -4.8121      1.00000
     16      -4.6932      1.00000
     17      -4.6039      1.00000
     18      -4.5674      1.00000
     19      -4.3676      1.00000
     20      -4.2091      1.00000
     21      -4.1848      1.00000
     22      -4.1054      1.00000
     23      -4.0786      1.00000
     24      -3.9640      1.00000
     25      -3.9112      1.00000
     26      -3.7269      1.00000
     27      -3.5657      1.00000
     28      -3.5040      1.00000
     29      -3.4198      1.00000
     30      -3.3083      1.00000
     31      -3.2974      1.00000
     32      -3.2406      1.00000
     33      -3.1438      1.00000
     34      -2.9962      1.00000
     35      -2.9753      1.00000
     36      -2.9451      1.00000
     37      -2.8984      1.00000
     38      -2.8694      1.00000
     39      -2.7393      1.00000
     40      -2.6276      1.00000
     41      -2.6045      1.00000
     42      -2.5195      1.00000
     43      -2.4424      1.00000
     44      -2.1431      1.00000
     45      -2.0582      1.00000
     46      -2.0109      1.00000
     47      -1.7868      1.00000
     48      -1.7765      1.00000
     49      -1.7010      1.00000
     50      -1.6740      1.00000
     51      -1.5835      1.00000
     52      -1.5212      1.00000
     53      -1.3990      1.00000
     54      -1.3857      1.00000
     55      -1.3821      1.00000
     56      -0.9834      1.00000
     57      -0.9753      1.00000
     58      -0.8199      1.00000
     59      -0.7635      1.00000
     60      -0.7449      1.00000
     61      -0.4364      1.00000
     62      -0.3056      1.00000
     63      -0.1443      1.00000
     64      -0.1008      1.00000
     65       0.0432      0.88266
     66       0.1843      0.00253
     67       0.2356      0.00001
     68       0.5508      0.00000
     69       1.6212      0.00000
     70       2.1064      0.00000
     71       2.1850      0.00000
     72       2.2321      0.00000
     73       3.0117      0.00000
     74       3.0902      0.00000
     75       4.5743      0.00000
     76       4.6831      0.00000
     77       4.8911      0.00000
     78       5.4947      0.00000
     79       6.4666      0.00000
     80       6.7477      0.00000
     81       7.4133      0.00000
     82       7.4350      0.00000
     83       7.4978      0.00000
     84       7.5416      0.00000
     85       7.6821      0.00000
     86       7.8743      0.00000
     87       8.0124      0.00000
     88       8.0532      0.00000
     89       8.3633      0.00000
     90       8.6960      0.00000
     91       9.1596      0.00000
     92       9.3881      0.00000
     93       9.5785      0.00000
     94       9.6951      0.00000
     95       9.7623      0.00000
     96       9.8011      0.00000
     97       9.9865      0.00000
     98      10.2030      0.00000
     99      10.4958      0.00000
    100      10.6959      0.00000
    101      10.9701      0.00000
    102      11.1235      0.00000
    103      11.4713      0.00000
    104      11.6750      0.00000
    105      11.8870      0.00000
    106      12.0961      0.00000
    107      12.3949      0.00000
    108      12.4158      0.00000
    109      12.6052      0.00000
    110      12.6900      0.00000
    111      12.8186      0.00000
    112      12.8922      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.001  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.499   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.001   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.688  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.868   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.688
 -0.007  -0.001   0.006  -6.616   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.671   0.006   0.000  -0.005   0.001  -6.768   0.006   0.000
  0.006  -6.499   0.003   0.001  -0.012   0.006  -6.601   0.003
  0.000   0.003  -6.477   0.006  -0.000   0.000   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.672   0.001  -0.012  -0.000
 -6.768   0.006   0.000  -0.005   0.001  -6.850   0.006   0.000
  0.006  -6.601   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.000   0.003  -6.580   0.006  -0.000   0.000   0.003  -6.667
 -0.005   0.001   0.006  -6.600   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.022  -0.073  -0.185  -0.009  -1.707  -0.016   0.049   0.008   0.006  -0.007   0.000   0.002  -0.001  -0.057   0.000
  0.022   4.625   0.072  -0.044  -0.211  -0.013  -2.689  -0.045   0.029   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.073   0.072   4.465   0.140  -0.046   0.052  -0.046  -2.922  -0.091   0.032   1.040  -0.174   0.006  -0.380   0.002   0.000
 -0.185  -0.044   0.140   4.571   0.017   0.023   0.029  -0.089  -2.652  -0.010   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.009  -0.211  -0.046   0.017   2.552   0.006   0.028   0.031  -0.013  -1.715  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.707  -0.013   0.052   0.023   0.006   2.466   0.010  -0.035   0.106  -0.004   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.016  -2.689  -0.046   0.029   0.028   0.010   2.640   0.030  -0.019   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.049  -0.045  -2.922  -0.089   0.031  -0.035   0.030   3.157   0.059  -0.021  -0.832   0.083  -0.004   0.419  -0.002   0.000
  0.008   0.029  -0.091  -2.652  -0.013   0.106  -0.019   0.059   2.615   0.008  -0.030   0.008   0.001   0.006   0.266   0.000
  0.006   0.039   0.032  -0.010  -1.715  -0.004   0.094  -0.021   0.008   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.007   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.030   0.001   2.415  -0.502   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.002  -0.276   0.006  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.419   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.002  -0.278   0.000   0.055   0.001  -0.002   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.114   0.036   0.062  -0.114  -0.017  -0.070  -0.021  -0.042   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.062  -0.008   0.036   0.002  -0.019  -0.034   0.005  -0.023  -0.001  -0.004  -0.001   0.002   0.003  -0.001   0.000
  0.114  -0.008   0.182  -0.008   0.062  -0.077   0.005  -0.106   0.005  -0.042   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.036   0.036  -0.008   0.103   0.032  -0.024  -0.023   0.005  -0.061  -0.021  -0.006  -0.001  -0.001   0.004   0.001   0.000
  0.062   0.002   0.062   0.032   0.107  -0.042  -0.001  -0.038  -0.019  -0.064   0.008  -0.002  -0.000  -0.002  -0.002   0.000
 -0.114  -0.019  -0.077  -0.024  -0.042   0.066   0.011   0.046   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.034   0.005  -0.023  -0.001   0.011   0.014  -0.003   0.015  -0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.070   0.005  -0.106   0.005  -0.038   0.046  -0.003   0.056  -0.003   0.025  -0.014  -0.000   0.001   0.005   0.002  -0.000
 -0.021  -0.023   0.005  -0.061  -0.019   0.013   0.015  -0.003   0.031   0.013   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.042  -0.001  -0.042  -0.021  -0.064   0.029  -0.000   0.025   0.013   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.004  -0.000  -0.003  -0.000   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.003  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.054        -0.208
    CHARGE:  cpu time      0.4237: real time      0.4237
    FORLOC:  cpu time      0.0138: real time      0.0138
    FORNL :  cpu time      2.7451: real time      2.7457
    STRESS:  cpu time      4.4759: real time      4.4767
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1317: real time      0.1318
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35646.92582 35567.45662-42314.79335    -2.17523     0.28173    15.95649
  Hartree 37651.36764 37636.06813-36910.57959    -0.70266     0.13765     1.14587
  E(xc)    -562.89871  -563.26465  -568.90885    -0.01671    -0.00652     0.06797
  Local  -75511.84758-75440.87794 76895.55078     2.41740    -0.51954   -12.03264
  n-local    19.56582    19.76545    19.89723    -0.07326    -0.00621    -0.36747
  augment   623.23595   624.92053   665.58859     0.17631     0.05663     0.12116
  Kinetic  1843.72735  1866.32760  1952.56293     0.42565     0.09508    -4.56374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.80105   -18.48159    10.44039     0.05150     0.03881     0.32764
  in kB     -55.13744   -54.20056    30.61830     0.15103     0.11382     0.96087
  external pressure =      -26.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E-01 0.246E-01 0.187E+04   -.890E-01 -.467E-01 -.187E+04   0.330E-01 0.150E-01 -.118E+01   0.144E-04 0.194E-04 -.320E-03
   -.567E-01 -.290E-01 0.187E+04   0.900E-01 -.164E-01 -.187E+04   -.213E-01 0.310E-01 -.117E+01   -.146E-04 -.209E-04 -.281E-03
   -.676E-01 -.259E-01 0.187E+04   0.270E-01 0.832E-01 -.187E+04   0.260E-01 -.355E-01 -.123E+01   -.353E-04 -.745E-05 -.289E-03
   0.151E-01 0.105E-01 0.187E+04   -.260E-01 -.201E-01 -.187E+04   0.760E-02 0.647E-02 -.232E+01   0.368E-04 0.926E-05 -.294E-03
   -.261E+00 0.146E+01 0.118E+03   0.250E+00 -.185E+01 -.118E+03   0.271E-01 0.390E+00 0.874E+00   0.139E-04 -.122E-04 -.835E-03
   -.116E+00 -.342E+00 0.118E+03   0.122E+00 0.332E+00 -.118E+03   0.444E-02 0.233E-01 0.948E+00   -.339E-04 -.764E-05 -.867E-03
   -.180E+01 -.556E+00 0.119E+03   0.207E+01 0.736E+00 -.119E+03   -.264E+00 -.193E+00 0.768E+00   0.164E-04 0.646E-05 -.843E-03
   0.132E+01 -.542E+00 0.118E+03   -.169E+01 0.759E+00 -.117E+03   0.371E+00 -.225E+00 0.830E+00   0.401E-05 0.131E-04 -.821E-03
   -.128E+02 -.945E-01 -.148E+04   0.129E+02 0.996E-01 0.149E+04   -.138E+00 0.464E-03 -.225E+01   0.286E-04 -.516E-05 -.709E-03
   0.629E+01 -.164E+01 -.160E+04   -.646E+01 0.155E+01 0.160E+04   0.766E-01 0.912E-01 0.756E+00   0.219E-04 0.578E-05 -.738E-03
   -.783E+00 0.455E+01 -.161E+04   0.698E+00 -.459E+01 0.161E+04   0.765E-01 -.967E-02 0.103E+01   0.221E-04 0.123E-04 -.740E-03
   0.176E+01 -.269E+01 -.161E+04   -.169E+01 0.284E+01 0.161E+04   -.680E-01 -.990E-01 0.105E+01   0.236E-05 -.101E-04 -.708E-03
   0.496E+02 -.131E+00 -.139E+04   -.891E+02 0.212E+00 0.140E+04   0.395E+02 -.744E-01 -.939E+01   -.941E-05 0.311E-05 -.158E-03
   -.753E+02 0.803E-01 -.252E+03   0.829E+02 -.908E-01 0.255E+03   -.752E+01 0.938E-02 -.316E+01   -.414E-06 -.208E-06 -.218E-05
 -----------------------------------------------------------------------------------------------
   -.322E+02 0.703E-01 0.145E+02   0.142E-13 0.409E-14 -.796E-12   0.322E+02 -.703E-01 -.144E+02   0.668E-04 0.583E-05 -.761E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024906     -0.007091     -0.936279
      4.15779      0.80017      8.00000         0.011973     -0.014467     -0.935408
      2.77186      3.20067      8.00000        -0.014661      0.021813     -0.979424
      5.54372      3.20067      8.00000        -0.003275     -0.003150     -1.574031
      5.54372      1.60033     10.26321         0.016080      0.002900      1.106032
      2.77186      1.60033     10.26321         0.010315      0.012636      0.938264
      6.92965      4.00083     10.26321         0.003440     -0.013622      1.040951
      4.15779      4.00083     10.26321        -0.001173     -0.007822      1.134384
      2.79202      4.80038     12.71964        -0.001370      0.005568      0.020251
      5.56490      4.79903     12.65202        -0.092684      0.000883      0.038615
      1.40331      2.40386     12.65468        -0.008272     -0.050262      0.055984
      4.17839      2.39929     12.65860        -0.007049      0.047185      0.031542
      5.37311      0.00128     14.69843         0.044758      0.006570      0.016319
      0.74005      0.00005     15.05539         0.066823     -0.001142      0.042801
 -----------------------------------------------------------------------------------
    total drift:                                0.000010      0.000013      0.000068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.25932283 eV

  energy  without entropy=      -80.23364899  energy(sigma->0) =      -80.24648591
 d Force = 0.5016390E-02[ 0.139E-02, 0.865E-02]  d Energy = 0.5013911E-02 0.248E-05
 d Force = 0.1241281E+02[ 0.124E+02, 0.124E+02]  d Ewald  = 0.1241285E+02-0.427E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0350: real time      3.0356


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2999: real time      0.3000
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3352: real time      0.3353
     LOOP+:  cpu time    121.1153: real time    121.1429


--------------------------------------- Ionic step       16  -------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.8987: real time      2.8993
     EDDAV:  cpu time      2.3180: real time      2.3191
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3339
    MIXING:  cpu time      0.1019: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.7425: real time      5.7444

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3408435E-04  (-0.9422986E-02)
 number of electron     127.0000014 magnetization       1.1770078
 augmentation part       37.9322892 magnetization       0.6130543

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025310 electrons x Angstroem
 Tr[quadrupol]      -637.800538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.311940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48169E-02    rms(broyden)= 0.48152E-02
  rms(prec ) = 0.49347E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81062101
  Ewald energy   TEWEN  =     28897.23894883
  -Hartree energ DENC   =    -38374.53618947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06749012
  PAW double counting   =     11062.90366871   -10756.78521128
  entropy T*S    EENTRO =        -0.02566566
  eigenvalues    EBANDS =      -441.15099130
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25935620 eV

  energy without entropy =      -80.23369054  energy(sigma->0) =      -80.24652337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9031: real time      2.9037
     EDDAV:  cpu time      2.3612: real time      2.3616
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3345: real time      0.3347
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      5.8131: real time      5.8143

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1082290E-03  (-0.1185982E-03)
 number of electron     127.0000014 magnetization       1.1770854
 augmentation part       37.9322020 magnetization       0.6112817

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025463 electrons x Angstroem
 Tr[quadrupol]      -637.800290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.313831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42442E-02    rms(broyden)= 0.42438E-02
  rms(prec ) = 0.45395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5173
  0.5173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80872796
  Ewald energy   TEWEN  =     28897.23894883
  -Hartree energ DENC   =    -38374.53049643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06755771
  PAW double counting   =     11062.60166167   -10756.48170101
  entropy T*S    EENTRO =        -0.02566844
  eigenvalues    EBANDS =      -441.15646756
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25946443 eV

  energy without entropy =      -80.23379599  energy(sigma->0) =      -80.24663021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9048: real time      2.9054
     EDDAV:  cpu time      2.3417: real time      2.3421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3432: real time      0.3434
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.8052: real time      5.8064

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1066153E-05  (-0.5561185E-05)
 number of electron     127.0000014 magnetization       1.1769055
 augmentation part       37.9322635 magnetization       0.6131762

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024727 electrons x Angstroem
 Tr[quadrupol]      -637.801587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000101 eV
 added-field ion interaction         -0.304750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34056E-02    rms(broyden)= 0.34056E-02
  rms(prec ) = 0.40656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6993
  1.0517  0.3470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81781509
  Ewald energy   TEWEN  =     28897.23894883
  -Hartree energ DENC   =    -38374.55210764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06716569
  PAW double counting   =     11062.51102518   -10756.39070106
  entropy T*S    EENTRO =        -0.02566992
  eigenvalues    EBANDS =      -441.14391236
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25946336 eV

  energy without entropy =      -80.23379344  energy(sigma->0) =      -80.24662840


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1212: real time      0.1213
    SETDIJ:  cpu time      2.9226: real time      2.9232
     EDDAV:  cpu time      2.3653: real time      2.3660
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3585: real time      0.3585
    MIXING:  cpu time      0.1046: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time      5.8730: real time      5.8743

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2791268E-05  (-0.4786577E-05)
 number of electron     127.0000014 magnetization       1.1767449
 augmentation part       37.9320242 magnetization       0.6120028

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025960 electrons x Angstroem
 Tr[quadrupol]      -637.801412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000112 eV
 added-field ion interaction         -0.319948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34987E-02    rms(broyden)= 0.34987E-02
  rms(prec ) = 0.46586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  1.4255  0.3941  0.2330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80260746
  Ewald energy   TEWEN  =     28897.23894883
  -Hartree energ DENC   =    -38374.55941809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06712057
  PAW double counting   =     11062.39563848   -10756.27476853
  entropy T*S    EENTRO =        -0.02560922
  eigenvalues    EBANDS =      -441.12195290
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25946057 eV

  energy without entropy =      -80.23385135  energy(sigma->0) =      -80.24665596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1260: real time      0.1262
    SETDIJ:  cpu time      2.9108: real time      2.9115
     EDDAV:  cpu time      2.3485: real time      2.3489
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3325
    MIXING:  cpu time      0.1054: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.8240: real time      5.8253

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1685437E-04  (-0.3251063E-05)
 number of electron     127.0000014 magnetization       1.1766532
 augmentation part       37.9324068 magnetization       0.6114440

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024977 electrons x Angstroem
 Tr[quadrupol]      -637.801121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -0.307835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20515E-02    rms(broyden)= 0.20515E-02
  rms(prec ) = 0.23669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8988
  2.2757  0.8105  0.3272  0.1817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81472793
  Ewald energy   TEWEN  =     28897.23894883
  -Hartree energ DENC   =    -38374.53558775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06706772
  PAW double counting   =     11062.26446239   -10756.14331345
  entropy T*S    EENTRO =        -0.02570657
  eigenvalues    EBANDS =      -441.15801565
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25944372 eV

  energy without entropy =      -80.23373715  energy(sigma->0) =      -80.24659043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9068: real time      2.9075
     EDDAV:  cpu time      2.3327: real time      2.3333
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3349: real time      0.3349
    MIXING:  cpu time      0.1071: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time      5.7943: real time      5.7958

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1031258E-05  (-0.1124507E-05)
 number of electron     127.0000014 magnetization       1.1766069
 augmentation part       37.9323637 magnetization       0.6120192

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025182 electrons x Angstroem
 Tr[quadrupol]      -637.801627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.310365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81243E-03    rms(broyden)= 0.81241E-03
  rms(prec ) = 0.86792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8370
  2.3865  0.8337  0.4428  0.3382  0.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81219643
  Ewald energy   TEWEN  =     28897.23894883
  -Hartree energ DENC   =    -38374.54958521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06722077
  PAW double counting   =     11062.17373423   -10756.05208553
  entropy T*S    EENTRO =        -0.02564804
  eigenvalues    EBANDS =      -441.14219700
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25944268 eV

  energy without entropy =      -80.23379464  energy(sigma->0) =      -80.24661866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9010: real time      2.9023
     EDDAV:  cpu time      1.9256: real time      1.9260
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9396: real time      4.9413

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3063178E-08  (-0.1438677E-06)
 number of electron     127.0000014 magnetization       1.1766069
 augmentation part       37.9323637 magnetization       0.6120192

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025202 electrons x Angstroem
 Tr[quadrupol]      -637.801696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.310606 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81195495
  Ewald energy   TEWEN  =     28897.23894883
  -Hartree energ DENC   =    -38374.55186787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06725381
  PAW double counting   =     11062.16259498   -10756.04087412
  entropy T*S    EENTRO =        -0.02567211
  eigenvalues    EBANDS =      -441.13975400
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25944269 eV

  energy without entropy =      -80.23377058  energy(sigma->0) =      -80.24660663


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7282       2 -73.7233       3 -73.7303       4 -73.7537       5 -74.1063
       6 -73.9267       7 -74.1006       8 -74.1021       9 -74.6299      10 -73.6268
      11 -73.6193      12 -73.6193      13 -75.2022      14 -38.9901
 
 
 
 E-fermi :   0.0850     XC(G=0):  -5.6275     alpha+bet : -5.6936

 val. band max:        0.0827415882   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0856096322   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0028680440
 Fermi energy:         0.0850375679

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8614      1.00000
      2      -9.1709      1.00000
      3      -7.5857      1.00000
      4      -7.0647      1.00000
      5      -6.8179      1.00000
      6      -6.5830      1.00000
      7      -6.5685      1.00000
      8      -6.4882      1.00000
      9      -6.3513      1.00000
     10      -6.3476      1.00000
     11      -6.2962      1.00000
     12      -5.9105      1.00000
     13      -5.9061      1.00000
     14      -5.8394      1.00000
     15      -5.7727      1.00000
     16      -5.7584      1.00000
     17      -5.6653      1.00000
     18      -4.6387      1.00000
     19      -4.5415      1.00000
     20      -4.1255      1.00000
     21      -3.9975      1.00000
     22      -3.9524      1.00000
     23      -3.8721      1.00000
     24      -3.7594      1.00000
     25      -3.6267      1.00000
     26      -3.6246      1.00000
     27      -3.5376      1.00000
     28      -3.3147      1.00000
     29      -3.3097      1.00000
     30      -3.1881      1.00000
     31      -3.1869      1.00000
     32      -2.9712      1.00000
     33      -2.9262      1.00000
     34      -2.8673      1.00000
     35      -2.8443      1.00000
     36      -2.4188      1.00000
     37      -2.2547      1.00000
     38      -2.2146      1.00000
     39      -1.8947      1.00000
     40      -1.5518      1.00000
     41      -1.4387      1.00000
     42      -1.4045      1.00000
     43      -1.3863      1.00000
     44      -1.3367      1.00000
     45      -1.3325      1.00000
     46      -1.3058      1.00000
     47      -0.9236      1.00000
     48      -0.7617      1.00000
     49      -0.6803      1.00000
     50      -0.6021      1.00000
     51      -0.3553      1.00000
     52      -0.3201      1.00000
     53      -0.2436      1.00000
     54      -0.1887      1.00000
     55      -0.1775      1.00000
     56      -0.1019      1.00000
     57      -0.0865      1.00000
     58       0.0541      0.80911
     59       0.0827      0.52589
     60       0.0856      0.49355
     61       0.2351      0.00001
     62       0.2658      0.00000
     63       0.2695      0.00000
     64       0.3991      0.00000
     65       0.4000      0.00000
     66       0.4009      0.00000
     67       0.4799      0.00000
     68       0.9921      0.00000
     69       1.1473      0.00000
     70       1.2849      0.00000
     71       1.6334      0.00000
     72       2.7168      0.00000
     73       2.7763      0.00000
     74       2.7958      0.00000
     75       2.8060      0.00000
     76       2.8261      0.00000
     77       2.8754      0.00000
     78       5.2631      0.00000
     79       5.6825      0.00000
     80       5.8576      0.00000
     81       5.8991      0.00000
     82       5.9599      0.00000
     83       6.0837      0.00000
     84       6.1157      0.00000
     85       6.4598      0.00000
     86       6.5022      0.00000
     87       6.8382      0.00000
     88       6.8762      0.00000
     89       7.7740      0.00000
     90       8.0087      0.00000
     91       8.5864      0.00000
     92       9.2001      0.00000
     93       9.4594      0.00000
     94       9.8286      0.00000
     95      10.1905      0.00000
     96      10.6392      0.00000
     97      10.8161      0.00000
     98      10.9392      0.00000
     99      11.0559      0.00000
    100      11.0680      0.00000
    101      11.1142      0.00000
    102      11.1526      0.00000
    103      11.2705      0.00000
    104      11.4831      0.00000
    105      12.0026      0.00000
    106      12.0851      0.00000
    107      12.1338      0.00000
    108      12.2749      0.00000
    109      12.5086      0.00000
    110      12.5231      0.00000
    111      12.5949      0.00000
    112      12.7994      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8600      1.00000
      2      -7.4177      1.00000
      3      -7.3168      1.00000
      4      -6.7075      1.00000
      5      -6.0767      1.00000
      6      -6.0133      1.00000
      7      -5.7069      1.00000
      8      -5.6331      1.00000
      9      -5.5243      1.00000
     10      -5.5144      1.00000
     11      -5.3718      1.00000
     12      -5.3348      1.00000
     13      -5.0485      1.00000
     14      -5.0039      1.00000
     15      -4.8223      1.00000
     16      -4.7171      1.00000
     17      -4.6436      1.00000
     18      -4.6238      1.00000
     19      -4.3991      1.00000
     20      -4.3077      1.00000
     21      -4.2223      1.00000
     22      -4.1710      1.00000
     23      -4.1423      1.00000
     24      -4.1051      1.00000
     25      -3.9443      1.00000
     26      -3.7211      1.00000
     27      -3.6128      1.00000
     28      -3.5839      1.00000
     29      -3.4689      1.00000
     30      -3.3612      1.00000
     31      -3.3364      1.00000
     32      -3.2990      1.00000
     33      -3.1792      1.00000
     34      -3.0458      1.00000
     35      -3.0052      1.00000
     36      -2.9715      1.00000
     37      -2.9325      1.00000
     38      -2.9035      1.00000
     39      -2.8240      1.00000
     40      -2.6549      1.00000
     41      -2.6205      1.00000
     42      -2.5200      1.00000
     43      -2.4445      1.00000
     44      -2.1771      1.00000
     45      -2.1535      1.00000
     46      -2.0659      1.00000
     47      -1.8450      1.00000
     48      -1.8289      1.00000
     49      -1.7447      1.00000
     50      -1.7269      1.00000
     51      -1.6237      1.00000
     52      -1.5793      1.00000
     53      -1.5352      1.00000
     54      -1.4526      1.00000
     55      -1.4495      1.00000
     56      -1.2884      1.00000
     57      -0.9047      1.00000
     58      -0.8643      1.00000
     59      -0.8122      1.00000
     60      -0.7260      1.00000
     61      -0.5137      1.00000
     62      -0.4513      1.00000
     63      -0.2014      1.00000
     64      -0.1220      1.00000
     65      -0.0339      0.99961
     66       0.0491      0.84563
     67       0.1445      0.04620
     68       0.5130      0.00000
     69       1.5429      0.00000
     70       2.0524      0.00000
     71       2.1373      0.00000
     72       2.2130      0.00000
     73       3.0206      0.00000
     74       3.0406      0.00000
     75       4.5922      0.00000
     76       4.7098      0.00000
     77       4.8503      0.00000
     78       5.4605      0.00000
     79       6.3691      0.00000
     80       6.8630      0.00000
     81       7.3282      0.00000
     82       7.4459      0.00000
     83       7.5184      0.00000
     84       7.5785      0.00000
     85       7.8398      0.00000
     86       7.9731      0.00000
     87       8.0047      0.00000
     88       8.0242      0.00000
     89       8.3058      0.00000
     90       8.5975      0.00000
     91       9.2010      0.00000
     92       9.4430      0.00000
     93       9.4638      0.00000
     94       9.6589      0.00000
     95       9.7185      0.00000
     96       9.8782      0.00000
     97      10.0180      0.00000
     98      10.0954      0.00000
     99      10.5124      0.00000
    100      10.7161      0.00000
    101      11.0009      0.00000
    102      11.1437      0.00000
    103      11.4839      0.00000
    104      11.5656      0.00000
    105      11.9020      0.00000
    106      12.1378      0.00000
    107      12.2825      0.00000
    108      12.5658      0.00000
    109      12.5884      0.00000
    110      12.7280      0.00000
    111      12.8141      0.00000
    112      12.9052      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8600      1.00000
      2      -7.4236      1.00000
      3      -7.3258      1.00000
      4      -6.6851      1.00000
      5      -6.0702      1.00000
      6      -6.0510      1.00000
      7      -5.6882      1.00000
      8      -5.6201      1.00000
      9      -5.5261      1.00000
     10      -5.5013      1.00000
     11      -5.3800      1.00000
     12      -5.3333      1.00000
     13      -5.0585      1.00000
     14      -5.0048      1.00000
     15      -4.9014      1.00000
     16      -4.7287      1.00000
     17      -4.6393      1.00000
     18      -4.6137      1.00000
     19      -4.4207      1.00000
     20      -4.3238      1.00000
     21      -4.2082      1.00000
     22      -4.1758      1.00000
     23      -4.1325      1.00000
     24      -4.0911      1.00000
     25      -3.8603      1.00000
     26      -3.6946      1.00000
     27      -3.6268      1.00000
     28      -3.5767      1.00000
     29      -3.4548      1.00000
     30      -3.3612      1.00000
     31      -3.3203      1.00000
     32      -3.2943      1.00000
     33      -3.1772      1.00000
     34      -3.0403      1.00000
     35      -3.0143      1.00000
     36      -2.9649      1.00000
     37      -2.9378      1.00000
     38      -2.8975      1.00000
     39      -2.8008      1.00000
     40      -2.6519      1.00000
     41      -2.6254      1.00000
     42      -2.5335      1.00000
     43      -2.5174      1.00000
     44      -2.1720      1.00000
     45      -2.1504      1.00000
     46      -2.0610      1.00000
     47      -1.8439      1.00000
     48      -1.8153      1.00000
     49      -1.7417      1.00000
     50      -1.7276      1.00000
     51      -1.6267      1.00000
     52      -1.5842      1.00000
     53      -1.5277      1.00000
     54      -1.4540      1.00000
     55      -1.4477      1.00000
     56      -1.2851      1.00000
     57      -0.9122      1.00000
     58      -0.8532      1.00000
     59      -0.8205      1.00000
     60      -0.7238      1.00000
     61      -0.5278      1.00000
     62      -0.4438      1.00000
     63      -0.1985      1.00000
     64      -0.1212      1.00000
     65      -0.0265      0.99920
     66       0.0562      0.79287
     67       0.1383      0.06595
     68       0.4873      0.00000
     69       1.5359      0.00000
     70       2.0506      0.00000
     71       2.1362      0.00000
     72       2.2009      0.00000
     73       3.0223      0.00000
     74       3.0426      0.00000
     75       4.5385      0.00000
     76       4.7254      0.00000
     77       4.8496      0.00000
     78       5.4873      0.00000
     79       6.3832      0.00000
     80       6.8645      0.00000
     81       7.3242      0.00000
     82       7.4330      0.00000
     83       7.4963      0.00000
     84       7.5835      0.00000
     85       7.8381      0.00000
     86       7.9993      0.00000
     87       8.0062      0.00000
     88       8.0336      0.00000
     89       8.3488      0.00000
     90       8.5257      0.00000
     91       9.1572      0.00000
     92       9.4231      0.00000
     93       9.5425      0.00000
     94       9.6870      0.00000
     95       9.7499      0.00000
     96       9.9163      0.00000
     97      10.0462      0.00000
     98      10.0651      0.00000
     99      10.4664      0.00000
    100      10.6563      0.00000
    101      10.9945      0.00000
    102      11.1331      0.00000
    103      11.4175      0.00000
    104      11.6470      0.00000
    105      11.9471      0.00000
    106      12.1662      0.00000
    107      12.3202      0.00000
    108      12.5066      0.00000
    109      12.7193      0.00000
    110      12.7426      0.00000
    111      12.7781      0.00000
    112      12.8533      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8602      1.00000
      2      -7.4257      1.00000
      3      -7.3180      1.00000
      4      -6.6912      1.00000
      5      -6.0739      1.00000
      6      -6.0425      1.00000
      7      -5.7022      1.00000
      8      -5.6306      1.00000
      9      -5.5210      1.00000
     10      -5.5025      1.00000
     11      -5.3891      1.00000
     12      -5.2970      1.00000
     13      -5.0505      1.00000
     14      -4.9972      1.00000
     15      -4.8700      1.00000
     16      -4.7354      1.00000
     17      -4.6451      1.00000
     18      -4.6040      1.00000
     19      -4.4146      1.00000
     20      -4.2608      1.00000
     21      -4.2385      1.00000
     22      -4.1735      1.00000
     23      -4.1191      1.00000
     24      -4.0299      1.00000
     25      -3.9658      1.00000
     26      -3.7845      1.00000
     27      -3.5939      1.00000
     28      -3.5617      1.00000
     29      -3.4538      1.00000
     30      -3.3592      1.00000
     31      -3.3269      1.00000
     32      -3.2945      1.00000
     33      -3.1705      1.00000
     34      -3.0391      1.00000
     35      -3.0149      1.00000
     36      -2.9865      1.00000
     37      -2.9367      1.00000
     38      -2.9053      1.00000
     39      -2.7897      1.00000
     40      -2.6620      1.00000
     41      -2.6478      1.00000
     42      -2.5737      1.00000
     43      -2.5232      1.00000
     44      -2.2021      1.00000
     45      -2.1632      1.00000
     46      -2.1390      1.00000
     47      -1.8411      1.00000
     48      -1.8100      1.00000
     49      -1.7436      1.00000
     50      -1.7303      1.00000
     51      -1.6202      1.00000
     52      -1.5794      1.00000
     53      -1.4525      1.00000
     54      -1.4495      1.00000
     55      -1.4184      1.00000
     56      -1.0460      1.00000
     57      -1.0391      1.00000
     58      -0.8869      1.00000
     59      -0.8322      1.00000
     60      -0.8093      1.00000
     61      -0.4894      1.00000
     62      -0.3563      1.00000
     63      -0.2001      1.00000
     64      -0.1609      1.00000
     65      -0.0314      0.99950
     66       0.0641      0.72331
     67       0.1425      0.05219
     68       0.4958      0.00000
     69       1.5712      0.00000
     70       2.0423      0.00000
     71       2.1206      0.00000
     72       2.1713      0.00000
     73       2.9877      0.00000
     74       3.0536      0.00000
     75       4.5456      0.00000
     76       4.6593      0.00000
     77       4.8524      0.00000
     78       5.4585      0.00000
     79       6.4641      0.00000
     80       6.7644      0.00000
     81       7.4313      0.00000
     82       7.4534      0.00000
     83       7.4674      0.00000
     84       7.5151      0.00000
     85       7.7721      0.00000
     86       7.9864      0.00000
     87       8.0039      0.00000
     88       8.0318      0.00000
     89       8.3433      0.00000
     90       8.6829      0.00000
     91       9.1875      0.00000
     92       9.4007      0.00000
     93       9.5770      0.00000
     94       9.7363      0.00000
     95       9.7827      0.00000
     96       9.8372      0.00000
     97      10.0179      0.00000
     98      10.2217      0.00000
     99      10.5152      0.00000
    100      10.7115      0.00000
    101      11.0944      0.00000
    102      11.2356      0.00000
    103      11.4694      0.00000
    104      11.6843      0.00000
    105      11.9098      0.00000
    106      12.1090      0.00000
    107      12.4047      0.00000
    108      12.4463      0.00000
    109      12.6171      0.00000
    110      12.7313      0.00000
    111      12.8513      0.00000
    112      12.8783      0.00000
 Fermi energy:         0.0850375679

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8493      1.00000
      2      -9.1540      1.00000
      3      -7.5784      1.00000
      4      -7.0180      1.00000
      5      -6.7870      1.00000
      6      -6.5010      1.00000
      7      -6.4765      1.00000
      8      -6.4161      1.00000
      9      -6.3180      1.00000
     10      -6.3146      1.00000
     11      -6.2573      1.00000
     12      -5.8916      1.00000
     13      -5.8876      1.00000
     14      -5.8210      1.00000
     15      -5.7141      1.00000
     16      -5.6990      1.00000
     17      -5.6071      1.00000
     18      -4.6135      1.00000
     19      -4.5204      1.00000
     20      -4.1001      1.00000
     21      -3.9486      1.00000
     22      -3.8886      1.00000
     23      -3.8027      1.00000
     24      -3.6854      1.00000
     25      -3.5005      1.00000
     26      -3.4994      1.00000
     27      -3.4707      1.00000
     28      -3.2615      1.00000
     29      -3.2542      1.00000
     30      -3.1595      1.00000
     31      -3.1581      1.00000
     32      -2.9473      1.00000
     33      -2.8575      1.00000
     34      -2.7933      1.00000
     35      -2.7883      1.00000
     36      -2.3823      1.00000
     37      -2.2312      1.00000
     38      -2.1891      1.00000
     39      -1.8246      1.00000
     40      -1.5188      1.00000
     41      -1.3920      1.00000
     42      -1.3323      1.00000
     43      -1.3136      1.00000
     44      -1.3129      1.00000
     45      -1.2531      1.00000
     46      -1.2316      1.00000
     47      -0.8787      1.00000
     48      -0.7290      1.00000
     49      -0.6501      1.00000
     50      -0.5557      1.00000
     51      -0.2853      1.00000
     52      -0.2535      1.00000
     53      -0.1872      1.00000
     54      -0.1392      1.00000
     55      -0.1269      1.00000
     56      -0.0350      0.99966
     57      -0.0176      0.99815
     58       0.2139      0.00013
     59       0.2232      0.00005
     60       0.2267      0.00003
     61       0.2845      0.00000
     62       0.3064      0.00000
     63       0.3107      0.00000
     64       0.4425      0.00000
     65       0.4821      0.00000
     66       0.4855      0.00000
     67       0.5061      0.00000
     68       1.0097      0.00000
     69       1.1548      0.00000
     70       1.2951      0.00000
     71       1.6498      0.00000
     72       2.7528      0.00000
     73       2.8116      0.00000
     74       2.8439      0.00000
     75       2.8475      0.00000
     76       2.8850      0.00000
     77       2.9146      0.00000
     78       5.2266      0.00000
     79       5.6471      0.00000
     80       5.8781      0.00000
     81       5.9273      0.00000
     82       6.0201      0.00000
     83       6.1077      0.00000
     84       6.1409      0.00000
     85       6.3761      0.00000
     86       6.5149      0.00000
     87       6.8835      0.00000
     88       6.9281      0.00000
     89       7.7950      0.00000
     90       7.9328      0.00000
     91       8.5478      0.00000
     92       9.2052      0.00000
     93       9.4718      0.00000
     94       9.8365      0.00000
     95      10.2125      0.00000
     96      10.6567      0.00000
     97      10.8180      0.00000
     98      10.9150      0.00000
     99      11.0460      0.00000
    100      11.0631      0.00000
    101      11.1060      0.00000
    102      11.1461      0.00000
    103      11.2272      0.00000
    104      11.4724      0.00000
    105      11.9621      0.00000
    106      12.0178      0.00000
    107      12.0706      0.00000
    108      12.1816      0.00000
    109      12.4145      0.00000
    110      12.4271      0.00000
    111      12.4952      0.00000
    112      12.7234      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8478      1.00000
      2      -7.3981      1.00000
      3      -7.2939      1.00000
      4      -6.6957      1.00000
      5      -6.0563      1.00000
      6      -5.9876      1.00000
      7      -5.6579      1.00000
      8      -5.5645      1.00000
      9      -5.4875      1.00000
     10      -5.4671      1.00000
     11      -5.3259      1.00000
     12      -5.2880      1.00000
     13      -4.9607      1.00000
     14      -4.8951      1.00000
     15      -4.7646      1.00000
     16      -4.6745      1.00000
     17      -4.6023      1.00000
     18      -4.5837      1.00000
     19      -4.3599      1.00000
     20      -4.2786      1.00000
     21      -4.1499      1.00000
     22      -4.1104      1.00000
     23      -4.0733      1.00000
     24      -4.0551      1.00000
     25      -3.8772      1.00000
     26      -3.6703      1.00000
     27      -3.5799      1.00000
     28      -3.5336      1.00000
     29      -3.4281      1.00000
     30      -3.3135      1.00000
     31      -3.3028      1.00000
     32      -3.2473      1.00000
     33      -3.1502      1.00000
     34      -3.0029      1.00000
     35      -2.9686      1.00000
     36      -2.9289      1.00000
     37      -2.8944      1.00000
     38      -2.8670      1.00000
     39      -2.7750      1.00000
     40      -2.6097      1.00000
     41      -2.5522      1.00000
     42      -2.4392      1.00000
     43      -2.4144      1.00000
     44      -2.0900      1.00000
     45      -2.0398      1.00000
     46      -1.9853      1.00000
     47      -1.8050      1.00000
     48      -1.7762      1.00000
     49      -1.7153      1.00000
     50      -1.6612      1.00000
     51      -1.5851      1.00000
     52      -1.5226      1.00000
     53      -1.4988      1.00000
     54      -1.4013      1.00000
     55      -1.3831      1.00000
     56      -1.2263      1.00000
     57      -0.8457      1.00000
     58      -0.7747      1.00000
     59      -0.7636      1.00000
     60      -0.6637      1.00000
     61      -0.4655      1.00000
     62      -0.3871      1.00000
     63      -0.1476      1.00000
     64      -0.0652      0.99999
     65       0.0388      0.90435
     66       0.1743      0.00577
     67       0.2356      0.00001
     68       0.5701      0.00000
     69       1.5936      0.00000
     70       2.1274      0.00000
     71       2.2007      0.00000
     72       2.2657      0.00000
     73       3.0466      0.00000
     74       3.0762      0.00000
     75       4.6143      0.00000
     76       4.7416      0.00000
     77       4.8881      0.00000
     78       5.4944      0.00000
     79       6.3669      0.00000
     80       6.8282      0.00000
     81       7.2814      0.00000
     82       7.4805      0.00000
     83       7.5451      0.00000
     84       7.5649      0.00000
     85       7.7300      0.00000
     86       7.8487      0.00000
     87       8.0064      0.00000
     88       8.0364      0.00000
     89       8.3246      0.00000
     90       8.6003      0.00000
     91       9.1742      0.00000
     92       9.4214      0.00000
     93       9.4659      0.00000
     94       9.6137      0.00000
     95       9.7038      0.00000
     96       9.8352      0.00000
     97       9.9597      0.00000
     98      10.0573      0.00000
     99      10.4970      0.00000
    100      10.6680      0.00000
    101      10.8821      0.00000
    102      11.0107      0.00000
    103      11.4637      0.00000
    104      11.5488      0.00000
    105      11.8603      0.00000
    106      12.1209      0.00000
    107      12.2596      0.00000
    108      12.5223      0.00000
    109      12.5541      0.00000
    110      12.6814      0.00000
    111      12.7856      0.00000
    112      12.8988      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8478      1.00000
      2      -7.4032      1.00000
      3      -7.3028      1.00000
      4      -6.6735      1.00000
      5      -6.0503      1.00000
      6      -6.0240      1.00000
      7      -5.6339      1.00000
      8      -5.5568      1.00000
      9      -5.4868      1.00000
     10      -5.4548      1.00000
     11      -5.3321      1.00000
     12      -5.2859      1.00000
     13      -4.9805      1.00000
     14      -4.8973      1.00000
     15      -4.8408      1.00000
     16      -4.6848      1.00000
     17      -4.6019      1.00000
     18      -4.5740      1.00000
     19      -4.3673      1.00000
     20      -4.2936      1.00000
     21      -4.1323      1.00000
     22      -4.1207      1.00000
     23      -4.0947      1.00000
     24      -4.0061      1.00000
     25      -3.8003      1.00000
     26      -3.6481      1.00000
     27      -3.5962      1.00000
     28      -3.5211      1.00000
     29      -3.4197      1.00000
     30      -3.3106      1.00000
     31      -3.2870      1.00000
     32      -3.2386      1.00000
     33      -3.1504      1.00000
     34      -2.9982      1.00000
     35      -2.9781      1.00000
     36      -2.9218      1.00000
     37      -2.8990      1.00000
     38      -2.8605      1.00000
     39      -2.7522      1.00000
     40      -2.6041      1.00000
     41      -2.5601      1.00000
     42      -2.4881      1.00000
     43      -2.4511      1.00000
     44      -2.0840      1.00000
     45      -2.0392      1.00000
     46      -1.9840      1.00000
     47      -1.7958      1.00000
     48      -1.7708      1.00000
     49      -1.7118      1.00000
     50      -1.6641      1.00000
     51      -1.5879      1.00000
     52      -1.5276      1.00000
     53      -1.4927      1.00000
     54      -1.4020      1.00000
     55      -1.3806      1.00000
     56      -1.2229      1.00000
     57      -0.8531      1.00000
     58      -0.7727      1.00000
     59      -0.7617      1.00000
     60      -0.6635      1.00000
     61      -0.4783      1.00000
     62      -0.3823      1.00000
     63      -0.1450      1.00000
     64      -0.0634      0.99999
     65       0.0484      0.85015
     66       0.1838      0.00261
     67       0.2314      0.00002
     68       0.5412      0.00000
     69       1.5869      0.00000
     70       2.1262      0.00000
     71       2.2011      0.00000
     72       2.2538      0.00000
     73       3.0470      0.00000
     74       3.0799      0.00000
     75       4.5616      0.00000
     76       4.7574      0.00000
     77       4.8877      0.00000
     78       5.5189      0.00000
     79       6.3827      0.00000
     80       6.8282      0.00000
     81       7.2852      0.00000
     82       7.4684      0.00000
     83       7.5304      0.00000
     84       7.5527      0.00000
     85       7.7218      0.00000
     86       7.8819      0.00000
     87       8.0040      0.00000
     88       8.0454      0.00000
     89       8.3704      0.00000
     90       8.5311      0.00000
     91       9.1468      0.00000
     92       9.3973      0.00000
     93       9.5271      0.00000
     94       9.6548      0.00000
     95       9.7115      0.00000
     96       9.8677      0.00000
     97       9.9922      0.00000
     98      10.0436      0.00000
     99      10.4486      0.00000
    100      10.6320      0.00000
    101      10.8752      0.00000
    102      10.9894      0.00000
    103      11.3773      0.00000
    104      11.6204      0.00000
    105      11.9310      0.00000
    106      12.1517      0.00000
    107      12.2913      0.00000
    108      12.4743      0.00000
    109      12.6705      0.00000
    110      12.6995      0.00000
    111      12.7416      0.00000
    112      12.8536      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8480      1.00000
      2      -7.4059      1.00000
      3      -7.2954      1.00000
      4      -6.6791      1.00000
      5      -6.0539      1.00000
      6      -6.0174      1.00000
      7      -5.6526      1.00000
      8      -5.5660      1.00000
      9      -5.4788      1.00000
     10      -5.4588      1.00000
     11      -5.3426      1.00000
     12      -5.2497      1.00000
     13      -4.9648      1.00000
     14      -4.8903      1.00000
     15      -4.8107      1.00000
     16      -4.6928      1.00000
     17      -4.6045      1.00000
     18      -4.5652      1.00000
     19      -4.3683      1.00000
     20      -4.2093      1.00000
     21      -4.1840      1.00000
     22      -4.1055      1.00000
     23      -4.0782      1.00000
     24      -3.9631      1.00000
     25      -3.9106      1.00000
     26      -3.7267      1.00000
     27      -3.5659      1.00000
     28      -3.5041      1.00000
     29      -3.4179      1.00000
     30      -3.3069      1.00000
     31      -3.2973      1.00000
     32      -3.2400      1.00000
     33      -3.1431      1.00000
     34      -2.9956      1.00000
     35      -2.9743      1.00000
     36      -2.9443      1.00000
     37      -2.8981      1.00000
     38      -2.8691      1.00000
     39      -2.7393      1.00000
     40      -2.6254      1.00000
     41      -2.6042      1.00000
     42      -2.5192      1.00000
     43      -2.4416      1.00000
     44      -2.1427      1.00000
     45      -2.0583      1.00000
     46      -2.0108      1.00000
     47      -1.7867      1.00000
     48      -1.7754      1.00000
     49      -1.7014      1.00000
     50      -1.6741      1.00000
     51      -1.5830      1.00000
     52      -1.5211      1.00000
     53      -1.3984      1.00000
     54      -1.3868      1.00000
     55      -1.3813      1.00000
     56      -0.9839      1.00000
     57      -0.9747      1.00000
     58      -0.8203      1.00000
     59      -0.7634      1.00000
     60      -0.7450      1.00000
     61      -0.4365      1.00000
     62      -0.3053      1.00000
     63      -0.1443      1.00000
     64      -0.1009      1.00000
     65       0.0429      0.88351
     66       0.1841      0.00255
     67       0.2352      0.00001
     68       0.5507      0.00000
     69       1.6212      0.00000
     70       2.1065      0.00000
     71       2.1854      0.00000
     72       2.2309      0.00000
     73       3.0114      0.00000
     74       3.0908      0.00000
     75       4.5733      0.00000
     76       4.6827      0.00000
     77       4.8911      0.00000
     78       5.4939      0.00000
     79       6.4607      0.00000
     80       6.7383      0.00000
     81       7.4041      0.00000
     82       7.4255      0.00000
     83       7.4968      0.00000
     84       7.5406      0.00000
     85       7.6565      0.00000
     86       7.8501      0.00000
     87       8.0105      0.00000
     88       8.0541      0.00000
     89       8.3629      0.00000
     90       8.6919      0.00000
     91       9.1511      0.00000
     92       9.3831      0.00000
     93       9.5707      0.00000
     94       9.6801      0.00000
     95       9.7492      0.00000
     96       9.7952      0.00000
     97       9.9747      0.00000
     98      10.1941      0.00000
     99      10.4842      0.00000
    100      10.6887      0.00000
    101      10.9435      0.00000
    102      11.1027      0.00000
    103      11.4679      0.00000
    104      11.6671      0.00000
    105      11.8745      0.00000
    106      12.0878      0.00000
    107      12.3867      0.00000
    108      12.4075      0.00000
    109      12.5976      0.00000
    110      12.6778      0.00000
    111      12.8108      0.00000
    112      12.8902      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.001  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.499   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.001   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.688  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.867   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.688
 -0.007  -0.001   0.006  -6.616   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.670   0.006   0.000  -0.005   0.001  -6.768   0.006   0.000
  0.006  -6.498   0.003   0.001  -0.012   0.006  -6.601   0.003
  0.000   0.003  -6.477   0.006  -0.000   0.000   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.671   0.001  -0.012  -0.000
 -6.768   0.006   0.000  -0.005   0.001  -6.850   0.006   0.000
  0.006  -6.601   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.000   0.003  -6.580   0.006  -0.000   0.000   0.003  -6.667
 -0.005   0.001   0.006  -6.600   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.022  -0.071  -0.185  -0.008  -1.708  -0.016   0.047   0.008   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.022   4.624   0.072  -0.043  -0.211  -0.013  -2.689  -0.045   0.028   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.071   0.072   4.464   0.140  -0.045   0.050  -0.046  -2.922  -0.091   0.032   1.040  -0.174   0.006  -0.380   0.002   0.000
 -0.185  -0.043   0.140   4.570   0.017   0.023   0.028  -0.089  -2.652  -0.010   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.008  -0.211  -0.045   0.017   2.551   0.005   0.028   0.030  -0.013  -1.715  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.708  -0.013   0.050   0.023   0.005   2.467   0.010  -0.034   0.106  -0.003   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.016  -2.689  -0.046   0.028   0.028   0.010   2.640   0.030  -0.019   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.047  -0.045  -2.922  -0.089   0.030  -0.034   0.030   3.157   0.059  -0.021  -0.832   0.083  -0.004   0.418  -0.001   0.000
  0.008   0.028  -0.091  -2.652  -0.013   0.106  -0.019   0.059   2.615   0.008  -0.030   0.008   0.001   0.006   0.266   0.000
  0.005   0.039   0.032  -0.010  -1.715  -0.003   0.094  -0.021   0.008   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.030   0.001   2.416  -0.502   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.006  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.418   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.002  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.181   0.028   0.116   0.035   0.063  -0.114  -0.017  -0.071  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.061  -0.007   0.036   0.002  -0.019  -0.034   0.005  -0.023  -0.001  -0.004  -0.001   0.002   0.002  -0.001   0.000
  0.116  -0.007   0.184  -0.008   0.063  -0.078   0.005  -0.107   0.005  -0.043   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.035   0.036  -0.008   0.103   0.031  -0.023  -0.023   0.005  -0.060  -0.021  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.063   0.002   0.063   0.031   0.108  -0.043  -0.001  -0.039  -0.019  -0.065   0.008  -0.002  -0.000  -0.002  -0.002   0.000
 -0.114  -0.019  -0.078  -0.023  -0.043   0.067   0.011   0.047   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.034   0.005  -0.023  -0.001   0.011   0.014  -0.003   0.014  -0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.071   0.005  -0.107   0.005  -0.039   0.047  -0.003   0.057  -0.003   0.026  -0.014  -0.000   0.001   0.005   0.002  -0.000
 -0.021  -0.023   0.005  -0.060  -0.019   0.013   0.014  -0.003   0.031   0.012   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.043  -0.001  -0.043  -0.021  -0.065   0.029  -0.000   0.026   0.012   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.004  -0.000  -0.003  -0.000   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.031        -0.120
    CHARGE:  cpu time      0.4068: real time      0.4069
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7243: real time      2.7246
    STRESS:  cpu time      4.4993: real time      4.4999
    FORCOR:  cpu time      0.0612: real time      0.0612
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1079: real time      0.1079
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35644.50954 35565.31765-42312.60188    -2.14303     0.30472    16.78044
  Hartree 37649.16798 37633.96068-36908.51526    -0.69626     0.14759     1.55681
  E(xc)    -562.89226  -563.25772  -568.90270    -0.01530    -0.00648     0.07148
  Local  -75507.25362-75436.59645 76891.28251     2.41069    -0.54975   -13.18829
  n-local    19.56894    19.75526    19.86818    -0.05825    -0.00664    -0.36548
  augment   623.22983   624.91514   665.60695     0.15544     0.05654     0.09800
  Kinetic  1843.70754  1866.28848  1952.55053     0.38702     0.09374    -4.65259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.83938   -18.49429    10.41101     0.04031     0.03972     0.30036
  in kB     -55.24984   -54.23782    30.53215     0.11821     0.11648     0.88087
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.261E-01 0.227E-01 0.187E+04   -.852E-01 -.464E-01 -.187E+04   0.331E-01 0.153E-01 -.118E+01   0.942E-03 0.124E-02 -.220E-03
   -.522E-01 -.333E-01 0.187E+04   0.858E-01 -.118E-01 -.187E+04   -.209E-01 0.302E-01 -.117E+01   -.104E-02 0.548E-03 0.236E-05
   -.696E-01 -.200E-01 0.187E+04   0.305E-01 0.784E-01 -.187E+04   0.250E-01 -.352E-01 -.123E+01   -.639E-03 -.147E-02 -.411E-03
   0.220E-01 0.109E-01 0.187E+04   -.291E-01 -.202E-01 -.187E+04   0.427E-02 0.638E-02 -.232E+01   0.682E-03 -.323E-03 -.128E-02
   -.360E+00 0.136E+01 0.118E+03   0.349E+00 -.175E+01 -.118E+03   0.272E-01 0.391E+00 0.876E+00   0.293E-03 0.119E-02 0.453E-02
   -.791E-01 -.347E+00 0.118E+03   0.840E-01 0.336E+00 -.118E+03   0.541E-02 0.235E-01 0.953E+00   0.108E-03 0.161E-03 0.523E-02
   -.167E+01 -.425E+00 0.119E+03   0.195E+01 0.608E+00 -.119E+03   -.270E+00 -.197E+00 0.766E+00   -.122E-02 -.101E-02 0.329E-02
   0.127E+01 -.569E+00 0.118E+03   -.164E+01 0.784E+00 -.117E+03   0.367E+00 -.223E+00 0.837E+00   0.662E-03 -.343E-03 0.548E-02
   -.135E+02 -.945E-01 -.148E+04   0.136E+02 0.985E-01 0.149E+04   -.915E-01 0.280E-02 -.224E+01   0.225E-01 0.110E-02 0.110E-01
   0.706E+01 -.158E+01 -.160E+04   -.722E+01 0.149E+01 0.160E+04   0.609E-01 0.877E-01 0.755E+00   -.441E-02 0.190E-03 -.801E-03
   -.602E+00 0.489E+01 -.161E+04   0.526E+00 -.493E+01 0.161E+04   0.569E-01 -.870E-02 0.103E+01   -.369E-02 -.737E-03 -.238E-02
   0.185E+01 -.309E+01 -.161E+04   -.178E+01 0.323E+01 0.161E+04   -.860E-01 -.982E-01 0.105E+01   -.471E-02 -.260E-03 -.931E-03
   0.491E+02 -.146E+00 -.139E+04   -.886E+02 0.233E+00 0.140E+04   0.395E+02 -.816E-01 -.936E+01   0.432E-02 0.283E-03 0.221E-03
   -.752E+02 0.884E-01 -.252E+03   0.827E+02 -.997E-01 0.255E+03   -.749E+01 0.102E-01 -.316E+01   -.206E-03 0.167E-04 -.261E-03
 -----------------------------------------------------------------------------------------------
   -.321E+02 0.756E-01 0.144E+02   -.142E-13 -.744E-14 -.114E-11   0.321E+02 -.762E-01 -.144E+02   0.136E-01 0.591E-03 0.234E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024976     -0.007123     -0.937436
      4.15779      0.80017      8.00000         0.011719     -0.014310     -0.934827
      2.77186      3.20067      8.00000        -0.014668      0.021671     -0.979494
      5.54372      3.20067      8.00000        -0.002193     -0.003224     -1.574012
      5.54372      1.60033     10.26321         0.016080      0.004060      1.107433
      2.77186      1.60033     10.26321         0.010410      0.012747      0.941910
      6.92965      4.00083     10.26321         0.002486     -0.014591      1.043263
      4.15779      4.00083     10.26321        -0.000068     -0.008549      1.134288
      2.78850      4.80023     12.71889         0.046785      0.007930      0.032822
      5.56491      4.79920     12.65269        -0.104847     -0.001360      0.034783
      1.40432      2.40330     12.65549        -0.023182     -0.049078      0.052429
      4.17941      2.39978     12.65926        -0.021916      0.046698      0.026858
      5.37385      0.00137     14.69822         0.065600      0.006261      0.033067
      0.74091      0.00004     15.05679         0.038770     -0.001131      0.018916
 -----------------------------------------------------------------------------------
    total drift:                                0.000119      0.000034      0.000496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.25944269 eV

  energy  without entropy=      -80.23377058  energy(sigma->0) =      -80.24660663
 d Force = 0.1315178E-03[-0.129E-05, 0.264E-03]  d Energy = 0.1198627E-03 0.117E-04
 d Force = 0.2363804E+01[ 0.236E+01, 0.236E+01]  d Ewald  = 0.2363803E+01 0.889E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0438: real time      3.0444


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3720: real time      0.3721
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3426: real time      0.3426
     LOOP+:  cpu time     54.4540: real time     54.4681


--------------------------------------- Ionic step       17  -------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9110: real time      2.9113
     EDDAV:  cpu time      2.2718: real time      2.2725
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3548: real time      0.3548
    MIXING:  cpu time      0.1018: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.7525: real time      5.7536

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5136491E-03  (-0.8130677E-02)
 number of electron     127.0000015 magnetization       1.1759795
 augmentation part       37.9323545 magnetization       0.6133062

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025185 electrons x Angstroem
 Tr[quadrupol]      -638.065363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.310748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52051E-02    rms(broyden)= 0.51973E-02
  rms(prec ) = 0.53665E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81181380
  Ewald energy   TEWEN  =     28890.31703117
  -Hartree energ DENC   =    -38367.64660089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06045588
  PAW double counting   =     11062.15850099   -10756.03674482
  entropy T*S    EENTRO =        -0.02562193
  eigenvalues    EBANDS =      -441.11676337
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25995633 eV

  energy without entropy =      -80.23433441  energy(sigma->0) =      -80.24714537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1212: real time      0.1213
    SETDIJ:  cpu time      2.9011: real time      2.9016
     EDDAV:  cpu time      2.3738: real time      2.3748
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3321: real time      0.3322
    MIXING:  cpu time      0.1025: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      5.8316: real time      5.8332

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.9569265E-04  (-0.1178922E-03)
 number of electron     127.0000015 magnetization       1.1760670
 augmentation part       37.9327616 magnetization       0.6102283

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025882 electrons x Angstroem
 Tr[quadrupol]      -638.062648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000111 eV
 added-field ion interaction         -0.319346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53486E-02    rms(broyden)= 0.53481E-02
  rms(prec ) = 0.60911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  0.4242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80320970
  Ewald energy   TEWEN  =     28890.31703117
  -Hartree energ DENC   =    -38367.59838925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06231197
  PAW double counting   =     11061.56570850   -10755.44113467
  entropy T*S    EENTRO =        -0.02565388
  eigenvalues    EBANDS =      -441.16110840
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26005203 eV

  energy without entropy =      -80.23439814  energy(sigma->0) =      -80.24722509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9019: real time      2.9023
     EDDAV:  cpu time      2.2914: real time      2.2919
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.7410: real time      5.7420

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.6402166E-05  (-0.1081219E-04)
 number of electron     127.0000015 magnetization       1.1758059
 augmentation part       37.9327116 magnetization       0.6134724

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024430 electrons x Angstroem
 Tr[quadrupol]      -638.065243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000099 eV
 added-field ion interaction         -0.301434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39468E-02    rms(broyden)= 0.39467E-02
  rms(prec ) = 0.52107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5384
  0.7757  0.3011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82113369
  Ewald energy   TEWEN  =     28890.31703117
  -Hartree energ DENC   =    -38367.64811143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06191659
  PAW double counting   =     11061.52391363   -10755.39857607
  entropy T*S    EENTRO =        -0.02564688
  eigenvalues    EBANDS =      -441.12969196
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26005843 eV

  energy without entropy =      -80.23441155  energy(sigma->0) =      -80.24723499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1105
    SETDIJ:  cpu time      2.9024: real time      2.9031
     EDDAV:  cpu time      2.3217: real time      2.3220
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3329
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.7721: real time      5.7734

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1681539E-04  (-0.5544676E-05)
 number of electron     127.0000015 magnetization       1.1754732
 augmentation part       37.9322656 magnetization       0.6125468

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025794 electrons x Angstroem
 Tr[quadrupol]      -638.065730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000110 eV
 added-field ion interaction         -0.318263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38713E-02    rms(broyden)= 0.38712E-02
  rms(prec ) = 0.46503E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5743
  1.2221  0.3151  0.1857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80429367
  Ewald energy   TEWEN  =     28890.31703117
  -Hartree energ DENC   =    -38367.67826919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06192798
  PAW double counting   =     11061.44507749   -10755.31876137
  entropy T*S    EENTRO =        -0.02555748
  eigenvalues    EBANDS =      -441.08375671
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26004161 eV

  energy without entropy =      -80.23448413  energy(sigma->0) =      -80.24726287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.8987: real time      2.8992
     EDDAV:  cpu time      2.3242: real time      2.3246
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3329
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.7725: real time      5.7737

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1911866E-04  (-0.1648429E-05)
 number of electron     127.0000015 magnetization       1.1749003
 augmentation part       37.9324884 magnetization       0.6112944

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025167 electrons x Angstroem
 Tr[quadrupol]      -638.065543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.310521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12103E-02    rms(broyden)= 0.12103E-02
  rms(prec ) = 0.12522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8383
  2.0922  0.7613  0.3142  0.1856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81204077
  Ewald energy   TEWEN  =     28890.31703117
  -Hartree energ DENC   =    -38367.66465440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06195789
  PAW double counting   =     11061.31778460   -10755.19071467
  entropy T*S    EENTRO =        -0.02564010
  eigenvalues    EBANDS =      -441.10580059
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26002249 eV

  energy without entropy =      -80.23438240  energy(sigma->0) =      -80.24720245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.8999: real time      2.9003
     EDDAV:  cpu time      2.3494: real time      2.3497
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3351: real time      0.3351
    MIXING:  cpu time      0.1085: real time      0.1086
    --------------------------------------------
      LOOP:  cpu time      5.8061: real time      5.8070

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5275797E-05  (-0.8306144E-06)
 number of electron     127.0000015 magnetization       1.1747081
 augmentation part       37.9326101 magnetization       0.6112950

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025264 electrons x Angstroem
 Tr[quadrupol]      -638.065402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.311723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10311E-02    rms(broyden)= 0.10310E-02
  rms(prec ) = 0.11036E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  2.3570  0.8534  0.1830  0.3524  0.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81083829
  Ewald energy   TEWEN  =     28890.31703117
  -Hartree energ DENC   =    -38367.66152184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06240460
  PAW double counting   =     11061.14593091   -10755.01767582
  entropy T*S    EENTRO =        -0.02560221
  eigenvalues    EBANDS =      -441.10939515
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26001722 eV

  energy without entropy =      -80.23441501  energy(sigma->0) =      -80.24721611


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9100: real time      2.9102
     EDDAV:  cpu time      2.0591: real time      2.0595
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0800: real time      5.0807

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.9600699E-06  (-0.1640716E-06)
 number of electron     127.0000015 magnetization       1.1747081
 augmentation part       37.9326101 magnetization       0.6112950

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025229 electrons x Angstroem
 Tr[quadrupol]      -638.065609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.311286 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81127497
  Ewald energy   TEWEN  =     28890.31703117
  -Hartree energ DENC   =    -38367.66635157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06243778
  PAW double counting   =     11061.12565597   -10754.99718832
  entropy T*S    EENTRO =        -0.02563605
  eigenvalues    EBANDS =      -441.10521495
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26001818 eV

  energy without entropy =      -80.23438213  energy(sigma->0) =      -80.24720015


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7282       2 -73.7234       3 -73.7304       4 -73.7540       5 -74.1068
       6 -73.9270       7 -74.1009       8 -74.1027       9 -74.6302      10 -73.6258
      11 -73.6180      12 -73.6185      13 -75.2015      14 -38.9938
 
 
 
 E-fermi :   0.0846     XC(G=0):  -5.6219     alpha+bet : -5.6936

 val. band max:        0.0827450335   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0853986636   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0026536301
 Fermi energy:         0.0845680837

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8627      1.00000
      2      -9.1700      1.00000
      3      -7.5852      1.00000
      4      -7.0645      1.00000
      5      -6.8188      1.00000
      6      -6.5825      1.00000
      7      -6.5680      1.00000
      8      -6.4881      1.00000
      9      -6.3506      1.00000
     10      -6.3469      1.00000
     11      -6.2958      1.00000
     12      -5.9101      1.00000
     13      -5.9057      1.00000
     14      -5.8385      1.00000
     15      -5.7716      1.00000
     16      -5.7573      1.00000
     17      -5.6649      1.00000
     18      -4.6383      1.00000
     19      -4.5413      1.00000
     20      -4.1242      1.00000
     21      -3.9972      1.00000
     22      -3.9525      1.00000
     23      -3.8732      1.00000
     24      -3.7596      1.00000
     25      -3.6266      1.00000
     26      -3.6245      1.00000
     27      -3.5358      1.00000
     28      -3.3142      1.00000
     29      -3.3093      1.00000
     30      -3.1876      1.00000
     31      -3.1865      1.00000
     32      -2.9705      1.00000
     33      -2.9249      1.00000
     34      -2.8662      1.00000
     35      -2.8432      1.00000
     36      -2.4182      1.00000
     37      -2.2537      1.00000
     38      -2.2138      1.00000
     39      -1.8950      1.00000
     40      -1.5510      1.00000
     41      -1.4383      1.00000
     42      -1.4036      1.00000
     43      -1.3864      1.00000
     44      -1.3360      1.00000
     45      -1.3327      1.00000
     46      -1.3053      1.00000
     47      -0.9235      1.00000
     48      -0.7606      1.00000
     49      -0.6797      1.00000
     50      -0.6022      1.00000
     51      -0.3557      1.00000
     52      -0.3204      1.00000
     53      -0.2441      1.00000
     54      -0.1890      1.00000
     55      -0.1780      1.00000
     56      -0.1018      1.00000
     57      -0.0870      1.00000
     58       0.0537      0.80834
     59       0.0827      0.52056
     60       0.0854      0.49063
     61       0.2349      0.00001
     62       0.2662      0.00000
     63       0.2701      0.00000
     64       0.3990      0.00000
     65       0.4000      0.00000
     66       0.4007      0.00000
     67       0.4808      0.00000
     68       0.9924      0.00000
     69       1.1477      0.00000
     70       1.2850      0.00000
     71       1.6326      0.00000
     72       2.7170      0.00000
     73       2.7756      0.00000
     74       2.7954      0.00000
     75       2.8054      0.00000
     76       2.8256      0.00000
     77       2.8743      0.00000
     78       5.2787      0.00000
     79       5.6961      0.00000
     80       5.8592      0.00000
     81       5.8992      0.00000
     82       5.9597      0.00000
     83       6.0847      0.00000
     84       6.1155      0.00000
     85       6.4599      0.00000
     86       6.5406      0.00000
     87       6.8391      0.00000
     88       6.8749      0.00000
     89       7.7770      0.00000
     90       8.0410      0.00000
     91       8.6033      0.00000
     92       9.2023      0.00000
     93       9.4579      0.00000
     94       9.8299      0.00000
     95      10.1907      0.00000
     96      10.6391      0.00000
     97      10.8192      0.00000
     98      10.9526      0.00000
     99      11.0617      0.00000
    100      11.0714      0.00000
    101      11.1182      0.00000
    102      11.1567      0.00000
    103      11.2900      0.00000
    104      11.4922      0.00000
    105      12.0174      0.00000
    106      12.1079      0.00000
    107      12.1567      0.00000
    108      12.3085      0.00000
    109      12.5347      0.00000
    110      12.5520      0.00000
    111      12.6283      0.00000
    112      12.8128      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8613      1.00000
      2      -7.4168      1.00000
      3      -7.3165      1.00000
      4      -6.7090      1.00000
      5      -6.0764      1.00000
      6      -6.0122      1.00000
      7      -5.7062      1.00000
      8      -5.6335      1.00000
      9      -5.5228      1.00000
     10      -5.5140      1.00000
     11      -5.3706      1.00000
     12      -5.3334      1.00000
     13      -5.0478      1.00000
     14      -5.0037      1.00000
     15      -4.8213      1.00000
     16      -4.7159      1.00000
     17      -4.6435      1.00000
     18      -4.6229      1.00000
     19      -4.3978      1.00000
     20      -4.3069      1.00000
     21      -4.2213      1.00000
     22      -4.1704      1.00000
     23      -4.1415      1.00000
     24      -4.1055      1.00000
     25      -3.9434      1.00000
     26      -3.7201      1.00000
     27      -3.6119      1.00000
     28      -3.5840      1.00000
     29      -3.4696      1.00000
     30      -3.3618      1.00000
     31      -3.3362      1.00000
     32      -3.2982      1.00000
     33      -3.1787      1.00000
     34      -3.0459      1.00000
     35      -3.0057      1.00000
     36      -2.9710      1.00000
     37      -2.9327      1.00000
     38      -2.9032      1.00000
     39      -2.8243      1.00000
     40      -2.6547      1.00000
     41      -2.6186      1.00000
     42      -2.5198      1.00000
     43      -2.4417      1.00000
     44      -2.1767      1.00000
     45      -2.1527      1.00000
     46      -2.0653      1.00000
     47      -1.8442      1.00000
     48      -1.8290      1.00000
     49      -1.7445      1.00000
     50      -1.7268      1.00000
     51      -1.6238      1.00000
     52      -1.5793      1.00000
     53      -1.5342      1.00000
     54      -1.4523      1.00000
     55      -1.4496      1.00000
     56      -1.2886      1.00000
     57      -0.9053      1.00000
     58      -0.8648      1.00000
     59      -0.8121      1.00000
     60      -0.7265      1.00000
     61      -0.5145      1.00000
     62      -0.4516      1.00000
     63      -0.2015      1.00000
     64      -0.1223      1.00000
     65      -0.0341      0.99960
     66       0.0486      0.84557
     67       0.1436      0.04756
     68       0.5122      0.00000
     69       1.5416      0.00000
     70       2.0523      0.00000
     71       2.1373      0.00000
     72       2.2116      0.00000
     73       3.0203      0.00000
     74       3.0409      0.00000
     75       4.5907      0.00000
     76       4.7087      0.00000
     77       4.8492      0.00000
     78       5.4609      0.00000
     79       6.3754      0.00000
     80       6.8764      0.00000
     81       7.3426      0.00000
     82       7.4450      0.00000
     83       7.5197      0.00000
     84       7.5954      0.00000
     85       7.8738      0.00000
     86       8.0009      0.00000
     87       8.0119      0.00000
     88       8.0400      0.00000
     89       8.3072      0.00000
     90       8.6051      0.00000
     91       9.2136      0.00000
     92       9.4536      0.00000
     93       9.4683      0.00000
     94       9.6748      0.00000
     95       9.7283      0.00000
     96       9.8979      0.00000
     97      10.0432      0.00000
     98      10.1156      0.00000
     99      10.5241      0.00000
    100      10.7288      0.00000
    101      11.0433      0.00000
    102      11.1868      0.00000
    103      11.4931      0.00000
    104      11.5771      0.00000
    105      11.9195      0.00000
    106      12.1495      0.00000
    107      12.2988      0.00000
    108      12.5770      0.00000
    109      12.6082      0.00000
    110      12.7480      0.00000
    111      12.8238      0.00000
    112      12.9127      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8613      1.00000
      2      -7.4235      1.00000
      3      -7.3243      1.00000
      4      -6.6867      1.00000
      5      -6.0698      1.00000
      6      -6.0501      1.00000
      7      -5.6882      1.00000
      8      -5.6187      1.00000
      9      -5.5260      1.00000
     10      -5.5005      1.00000
     11      -5.3781      1.00000
     12      -5.3314      1.00000
     13      -5.0582      1.00000
     14      -5.0042      1.00000
     15      -4.9009      1.00000
     16      -4.7278      1.00000
     17      -4.6386      1.00000
     18      -4.6119      1.00000
     19      -4.4212      1.00000
     20      -4.3233      1.00000
     21      -4.2075      1.00000
     22      -4.1752      1.00000
     23      -4.1304      1.00000
     24      -4.0900      1.00000
     25      -3.8591      1.00000
     26      -3.6959      1.00000
     27      -3.6274      1.00000
     28      -3.5771      1.00000
     29      -3.4567      1.00000
     30      -3.3600      1.00000
     31      -3.3201      1.00000
     32      -3.2947      1.00000
     33      -3.1765      1.00000
     34      -3.0402      1.00000
     35      -3.0127      1.00000
     36      -2.9653      1.00000
     37      -2.9371      1.00000
     38      -2.8970      1.00000
     39      -2.8000      1.00000
     40      -2.6515      1.00000
     41      -2.6252      1.00000
     42      -2.5317      1.00000
     43      -2.5172      1.00000
     44      -2.1714      1.00000
     45      -2.1504      1.00000
     46      -2.0609      1.00000
     47      -1.8444      1.00000
     48      -1.8145      1.00000
     49      -1.7414      1.00000
     50      -1.7276      1.00000
     51      -1.6258      1.00000
     52      -1.5841      1.00000
     53      -1.5280      1.00000
     54      -1.4536      1.00000
     55      -1.4480      1.00000
     56      -1.2849      1.00000
     57      -0.9123      1.00000
     58      -0.8539      1.00000
     59      -0.8196      1.00000
     60      -0.7242      1.00000
     61      -0.5275      1.00000
     62      -0.4446      1.00000
     63      -0.1993      1.00000
     64      -0.1219      1.00000
     65      -0.0271      0.99921
     66       0.0556      0.79384
     67       0.1380      0.06538
     68       0.4869      0.00000
     69       1.5348      0.00000
     70       2.0507      0.00000
     71       2.1361      0.00000
     72       2.2001      0.00000
     73       3.0220      0.00000
     74       3.0427      0.00000
     75       4.5374      0.00000
     76       4.7253      0.00000
     77       4.8488      0.00000
     78       5.4871      0.00000
     79       6.3896      0.00000
     80       6.8780      0.00000
     81       7.3372      0.00000
     82       7.4357      0.00000
     83       7.4958      0.00000
     84       7.6016      0.00000
     85       7.8740      0.00000
     86       8.0054      0.00000
     87       8.0228      0.00000
     88       8.0591      0.00000
     89       8.3496      0.00000
     90       8.5327      0.00000
     91       9.1660      0.00000
     92       9.4330      0.00000
     93       9.5533      0.00000
     94       9.6998      0.00000
     95       9.7638      0.00000
     96       9.9376      0.00000
     97      10.0673      0.00000
     98      10.0811      0.00000
     99      10.4776      0.00000
    100      10.6673      0.00000
    101      11.0375      0.00000
    102      11.1766      0.00000
    103      11.4327      0.00000
    104      11.6612      0.00000
    105      11.9573      0.00000
    106      12.1786      0.00000
    107      12.3346      0.00000
    108      12.5210      0.00000
    109      12.7384      0.00000
    110      12.7600      0.00000
    111      12.7921      0.00000
    112      12.8620      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8615      1.00000
      2      -7.4252      1.00000
      3      -7.3170      1.00000
      4      -6.6927      1.00000
      5      -6.0735      1.00000
      6      -6.0416      1.00000
      7      -5.7018      1.00000
      8      -5.6301      1.00000
      9      -5.5204      1.00000
     10      -5.5020      1.00000
     11      -5.3875      1.00000
     12      -5.2956      1.00000
     13      -5.0500      1.00000
     14      -4.9970      1.00000
     15      -4.8688      1.00000
     16      -4.7347      1.00000
     17      -4.6449      1.00000
     18      -4.6023      1.00000
     19      -4.4144      1.00000
     20      -4.2599      1.00000
     21      -4.2376      1.00000
     22      -4.1729      1.00000
     23      -4.1186      1.00000
     24      -4.0289      1.00000
     25      -3.9648      1.00000
     26      -3.7847      1.00000
     27      -3.5937      1.00000
     28      -3.5619      1.00000
     29      -3.4545      1.00000
     30      -3.3590      1.00000
     31      -3.3268      1.00000
     32      -3.2941      1.00000
     33      -3.1699      1.00000
     34      -3.0391      1.00000
     35      -3.0146      1.00000
     36      -2.9861      1.00000
     37      -2.9362      1.00000
     38      -2.9049      1.00000
     39      -2.7898      1.00000
     40      -2.6606      1.00000
     41      -2.6465      1.00000
     42      -2.5727      1.00000
     43      -2.5222      1.00000
     44      -2.2021      1.00000
     45      -2.1628      1.00000
     46      -2.1386      1.00000
     47      -1.8412      1.00000
     48      -1.8093      1.00000
     49      -1.7439      1.00000
     50      -1.7301      1.00000
     51      -1.6197      1.00000
     52      -1.5793      1.00000
     53      -1.4523      1.00000
     54      -1.4495      1.00000
     55      -1.4181      1.00000
     56      -1.0461      1.00000
     57      -1.0393      1.00000
     58      -0.8877      1.00000
     59      -0.8327      1.00000
     60      -0.8085      1.00000
     61      -0.4899      1.00000
     62      -0.3566      1.00000
     63      -0.2005      1.00000
     64      -0.1614      1.00000
     65      -0.0318      0.99950
     66       0.0635      0.72436
     67       0.1418      0.05263
     68       0.4953      0.00000
     69       1.5702      0.00000
     70       2.0422      0.00000
     71       2.1204      0.00000
     72       2.1704      0.00000
     73       2.9874      0.00000
     74       3.0538      0.00000
     75       4.5450      0.00000
     76       4.6585      0.00000
     77       4.8516      0.00000
     78       5.4582      0.00000
     79       6.4704      0.00000
     80       6.7758      0.00000
     81       7.4376      0.00000
     82       7.4644      0.00000
     83       7.4764      0.00000
     84       7.5191      0.00000
     85       7.8135      0.00000
     86       7.9941      0.00000
     87       8.0316      0.00000
     88       8.0434      0.00000
     89       8.3445      0.00000
     90       8.6876      0.00000
     91       9.2016      0.00000
     92       9.4104      0.00000
     93       9.5845      0.00000
     94       9.7526      0.00000
     95       9.7896      0.00000
     96       9.8711      0.00000
     97      10.0369      0.00000
     98      10.2338      0.00000
     99      10.5318      0.00000
    100      10.7227      0.00000
    101      11.1406      0.00000
    102      11.2777      0.00000
    103      11.4738      0.00000
    104      11.6968      0.00000
    105      11.9269      0.00000
    106      12.1226      0.00000
    107      12.4102      0.00000
    108      12.4679      0.00000
    109      12.6301      0.00000
    110      12.7522      0.00000
    111      12.8652      0.00000
    112      12.8807      0.00000
 Fermi energy:         0.0845680837

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8504      1.00000
      2      -9.1531      1.00000
      3      -7.5778      1.00000
      4      -7.0178      1.00000
      5      -6.7880      1.00000
      6      -6.5007      1.00000
      7      -6.4761      1.00000
      8      -6.4160      1.00000
      9      -6.3173      1.00000
     10      -6.3139      1.00000
     11      -6.2570      1.00000
     12      -5.8912      1.00000
     13      -5.8872      1.00000
     14      -5.8202      1.00000
     15      -5.7130      1.00000
     16      -5.6980      1.00000
     17      -5.6067      1.00000
     18      -4.6131      1.00000
     19      -4.5202      1.00000
     20      -4.0990      1.00000
     21      -3.9483      1.00000
     22      -3.8888      1.00000
     23      -3.8040      1.00000
     24      -3.6855      1.00000
     25      -3.5005      1.00000
     26      -3.4996      1.00000
     27      -3.4694      1.00000
     28      -3.2610      1.00000
     29      -3.2539      1.00000
     30      -3.1592      1.00000
     31      -3.1579      1.00000
     32      -2.9466      1.00000
     33      -2.8564      1.00000
     34      -2.7925      1.00000
     35      -2.7873      1.00000
     36      -2.3816      1.00000
     37      -2.2301      1.00000
     38      -2.1883      1.00000
     39      -1.8248      1.00000
     40      -1.5182      1.00000
     41      -1.3915      1.00000
     42      -1.3315      1.00000
     43      -1.3139      1.00000
     44      -1.3118      1.00000
     45      -1.2540      1.00000
     46      -1.2310      1.00000
     47      -0.8786      1.00000
     48      -0.7280      1.00000
     49      -0.6495      1.00000
     50      -0.5557      1.00000
     51      -0.2858      1.00000
     52      -0.2539      1.00000
     53      -0.1879      1.00000
     54      -0.1396      1.00000
     55      -0.1274      1.00000
     56      -0.0352      0.99965
     57      -0.0185      0.99822
     58       0.2134      0.00013
     59       0.2230      0.00005
     60       0.2265      0.00003
     61       0.2844      0.00000
     62       0.3063      0.00000
     63       0.3106      0.00000
     64       0.4426      0.00000
     65       0.4818      0.00000
     66       0.4851      0.00000
     67       0.5066      0.00000
     68       1.0101      0.00000
     69       1.1553      0.00000
     70       1.2953      0.00000
     71       1.6490      0.00000
     72       2.7531      0.00000
     73       2.8112      0.00000
     74       2.8427      0.00000
     75       2.8469      0.00000
     76       2.8845      0.00000
     77       2.9138      0.00000
     78       5.2188      0.00000
     79       5.6419      0.00000
     80       5.8772      0.00000
     81       5.9269      0.00000
     82       6.0196      0.00000
     83       6.1069      0.00000
     84       6.1408      0.00000
     85       6.3592      0.00000
     86       6.5131      0.00000
     87       6.8817      0.00000
     88       6.9267      0.00000
     89       7.7930      0.00000
     90       7.9215      0.00000
     91       8.5399      0.00000
     92       9.2040      0.00000
     93       9.4703      0.00000
     94       9.8355      0.00000
     95      10.2105      0.00000
     96      10.6550      0.00000
     97      10.8125      0.00000
     98      10.9092      0.00000
     99      11.0433      0.00000
    100      11.0614      0.00000
    101      11.1036      0.00000
    102      11.1437      0.00000
    103      11.2202      0.00000
    104      11.4688      0.00000
    105      11.9541      0.00000
    106      12.0061      0.00000
    107      12.0595      0.00000
    108      12.1660      0.00000
    109      12.3974      0.00000
    110      12.4117      0.00000
    111      12.4804      0.00000
    112      12.7094      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8490      1.00000
      2      -7.3971      1.00000
      3      -7.2934      1.00000
      4      -6.6971      1.00000
      5      -6.0560      1.00000
      6      -5.9865      1.00000
      7      -5.6572      1.00000
      8      -5.5649      1.00000
      9      -5.4860      1.00000
     10      -5.4667      1.00000
     11      -5.3247      1.00000
     12      -5.2866      1.00000
     13      -4.9601      1.00000
     14      -4.8952      1.00000
     15      -4.7637      1.00000
     16      -4.6731      1.00000
     17      -4.6023      1.00000
     18      -4.5829      1.00000
     19      -4.3588      1.00000
     20      -4.2777      1.00000
     21      -4.1491      1.00000
     22      -4.1107      1.00000
     23      -4.0730      1.00000
     24      -4.0546      1.00000
     25      -3.8764      1.00000
     26      -3.6693      1.00000
     27      -3.5789      1.00000
     28      -3.5336      1.00000
     29      -3.4291      1.00000
     30      -3.3144      1.00000
     31      -3.3027      1.00000
     32      -3.2461      1.00000
     33      -3.1498      1.00000
     34      -3.0031      1.00000
     35      -2.9692      1.00000
     36      -2.9285      1.00000
     37      -2.8947      1.00000
     38      -2.8667      1.00000
     39      -2.7754      1.00000
     40      -2.6095      1.00000
     41      -2.5502      1.00000
     42      -2.4393      1.00000
     43      -2.4118      1.00000
     44      -2.0894      1.00000
     45      -2.0393      1.00000
     46      -1.9852      1.00000
     47      -1.8043      1.00000
     48      -1.7765      1.00000
     49      -1.7153      1.00000
     50      -1.6617      1.00000
     51      -1.5852      1.00000
     52      -1.5228      1.00000
     53      -1.4981      1.00000
     54      -1.4011      1.00000
     55      -1.3831      1.00000
     56      -1.2266      1.00000
     57      -0.8465      1.00000
     58      -0.7753      1.00000
     59      -0.7636      1.00000
     60      -0.6643      1.00000
     61      -0.4664      1.00000
     62      -0.3874      1.00000
     63      -0.1477      1.00000
     64      -0.0657      0.99999
     65       0.0383      0.90469
     66       0.1737      0.00584
     67       0.2346      0.00001
     68       0.5692      0.00000
     69       1.5923      0.00000
     70       2.1271      0.00000
     71       2.2006      0.00000
     72       2.2644      0.00000
     73       3.0466      0.00000
     74       3.0762      0.00000
     75       4.6126      0.00000
     76       4.7405      0.00000
     77       4.8869      0.00000
     78       5.4942      0.00000
     79       6.3651      0.00000
     80       6.8205      0.00000
     81       7.2739      0.00000
     82       7.4778      0.00000
     83       7.5425      0.00000
     84       7.5621      0.00000
     85       7.7119      0.00000
     86       7.8310      0.00000
     87       8.0051      0.00000
     88       8.0369      0.00000
     89       8.3234      0.00000
     90       8.5977      0.00000
     91       9.1686      0.00000
     92       9.4167      0.00000
     93       9.4629      0.00000
     94       9.6054      0.00000
     95       9.7001      0.00000
     96       9.8271      0.00000
     97       9.9514      0.00000
     98      10.0516      0.00000
     99      10.4926      0.00000
    100      10.6580      0.00000
    101      10.8641      0.00000
    102      10.9929      0.00000
    103      11.4603      0.00000
    104      11.5445      0.00000
    105      11.8533      0.00000
    106      12.1144      0.00000
    107      12.2534      0.00000
    108      12.5134      0.00000
    109      12.5488      0.00000
    110      12.6737      0.00000
    111      12.7786      0.00000
    112      12.8948      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8490      1.00000
      2      -7.4031      1.00000
      3      -7.3012      1.00000
      4      -6.6751      1.00000
      5      -6.0499      1.00000
      6      -6.0230      1.00000
      7      -5.6340      1.00000
      8      -5.5557      1.00000
      9      -5.4866      1.00000
     10      -5.4541      1.00000
     11      -5.3303      1.00000
     12      -5.2840      1.00000
     13      -4.9803      1.00000
     14      -4.8969      1.00000
     15      -4.8405      1.00000
     16      -4.6840      1.00000
     17      -4.6014      1.00000
     18      -4.5721      1.00000
     19      -4.3679      1.00000
     20      -4.2933      1.00000
     21      -4.1314      1.00000
     22      -4.1192      1.00000
     23      -4.0939      1.00000
     24      -4.0053      1.00000
     25      -3.7990      1.00000
     26      -3.6493      1.00000
     27      -3.5970      1.00000
     28      -3.5215      1.00000
     29      -3.4213      1.00000
     30      -3.3094      1.00000
     31      -3.2869      1.00000
     32      -3.2390      1.00000
     33      -3.1497      1.00000
     34      -2.9981      1.00000
     35      -2.9766      1.00000
     36      -2.9221      1.00000
     37      -2.8984      1.00000
     38      -2.8600      1.00000
     39      -2.7515      1.00000
     40      -2.6038      1.00000
     41      -2.5601      1.00000
     42      -2.4880      1.00000
     43      -2.4496      1.00000
     44      -2.0838      1.00000
     45      -2.0395      1.00000
     46      -1.9839      1.00000
     47      -1.7964      1.00000
     48      -1.7704      1.00000
     49      -1.7112      1.00000
     50      -1.6643      1.00000
     51      -1.5873      1.00000
     52      -1.5276      1.00000
     53      -1.4930      1.00000
     54      -1.4017      1.00000
     55      -1.3809      1.00000
     56      -1.2229      1.00000
     57      -0.8533      1.00000
     58      -0.7724      1.00000
     59      -0.7624      1.00000
     60      -0.6639      1.00000
     61      -0.4781      1.00000
     62      -0.3832      1.00000
     63      -0.1461      1.00000
     64      -0.0641      0.99999
     65       0.0474      0.85367
     66       0.1830      0.00269
     67       0.2309      0.00002
     68       0.5408      0.00000
     69       1.5858      0.00000
     70       2.1260      0.00000
     71       2.2009      0.00000
     72       2.2530      0.00000
     73       3.0468      0.00000
     74       3.0799      0.00000
     75       4.5604      0.00000
     76       4.7573      0.00000
     77       4.8869      0.00000
     78       5.5182      0.00000
     79       6.3806      0.00000
     80       6.8205      0.00000
     81       7.2785      0.00000
     82       7.4693      0.00000
     83       7.5291      0.00000
     84       7.5452      0.00000
     85       7.7036      0.00000
     86       7.8639      0.00000
     87       8.0027      0.00000
     88       8.0441      0.00000
     89       8.3696      0.00000
     90       8.5297      0.00000
     91       9.1427      0.00000
     92       9.3905      0.00000
     93       9.5238      0.00000
     94       9.6468      0.00000
     95       9.7040      0.00000
     96       9.8590      0.00000
     97       9.9839      0.00000
     98      10.0389      0.00000
     99      10.4439      0.00000
    100      10.6269      0.00000
    101      10.8571      0.00000
    102      10.9701      0.00000
    103      11.3706      0.00000
    104      11.6149      0.00000
    105      11.9260      0.00000
    106      12.1461      0.00000
    107      12.2847      0.00000
    108      12.4685      0.00000
    109      12.6624      0.00000
    110      12.6915      0.00000
    111      12.7344      0.00000
    112      12.8513      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8492      1.00000
      2      -7.4053      1.00000
      3      -7.2943      1.00000
      4      -6.6805      1.00000
      5      -6.0535      1.00000
      6      -6.0164      1.00000
      7      -5.6522      1.00000
      8      -5.5656      1.00000
      9      -5.4782      1.00000
     10      -5.4583      1.00000
     11      -5.3410      1.00000
     12      -5.2483      1.00000
     13      -4.9644      1.00000
     14      -4.8903      1.00000
     15      -4.8097      1.00000
     16      -4.6922      1.00000
     17      -4.6044      1.00000
     18      -4.5634      1.00000
     19      -4.3682      1.00000
     20      -4.2085      1.00000
     21      -4.1831      1.00000
     22      -4.1052      1.00000
     23      -4.0778      1.00000
     24      -3.9620      1.00000
     25      -3.9097      1.00000
     26      -3.7268      1.00000
     27      -3.5656      1.00000
     28      -3.5044      1.00000
     29      -3.4187      1.00000
     30      -3.3068      1.00000
     31      -3.2970      1.00000
     32      -3.2397      1.00000
     33      -3.1427      1.00000
     34      -2.9956      1.00000
     35      -2.9741      1.00000
     36      -2.9440      1.00000
     37      -2.8978      1.00000
     38      -2.8688      1.00000
     39      -2.7397      1.00000
     40      -2.6230      1.00000
     41      -2.6036      1.00000
     42      -2.5186      1.00000
     43      -2.4409      1.00000
     44      -2.1429      1.00000
     45      -2.0582      1.00000
     46      -2.0107      1.00000
     47      -1.7871      1.00000
     48      -1.7750      1.00000
     49      -1.7014      1.00000
     50      -1.6746      1.00000
     51      -1.5824      1.00000
     52      -1.5212      1.00000
     53      -1.3981      1.00000
     54      -1.3869      1.00000
     55      -1.3813      1.00000
     56      -0.9841      1.00000
     57      -0.9750      1.00000
     58      -0.8210      1.00000
     59      -0.7637      1.00000
     60      -0.7451      1.00000
     61      -0.4370      1.00000
     62      -0.3057      1.00000
     63      -0.1448      1.00000
     64      -0.1015      1.00000
     65       0.0421      0.88522
     66       0.1833      0.00261
     67       0.2345      0.00001
     68       0.5501      0.00000
     69       1.6201      0.00000
     70       2.1062      0.00000
     71       2.1851      0.00000
     72       2.2301      0.00000
     73       3.0112      0.00000
     74       3.0910      0.00000
     75       4.5726      0.00000
     76       4.6818      0.00000
     77       4.8904      0.00000
     78       5.4932      0.00000
     79       6.4580      0.00000
     80       6.7320      0.00000
     81       7.3972      0.00000
     82       7.4197      0.00000
     83       7.4961      0.00000
     84       7.5397      0.00000
     85       7.6389      0.00000
     86       7.8303      0.00000
     87       8.0096      0.00000
     88       8.0543      0.00000
     89       8.3620      0.00000
     90       8.6890      0.00000
     91       9.1446      0.00000
     92       9.3784      0.00000
     93       9.5661      0.00000
     94       9.6699      0.00000
     95       9.7392      0.00000
     96       9.7913      0.00000
     97       9.9674      0.00000
     98      10.1884      0.00000
     99      10.4772      0.00000
    100      10.6836      0.00000
    101      10.9223      0.00000
    102      11.0857      0.00000
    103      11.4651      0.00000
    104      11.6622      0.00000
    105      11.8682      0.00000
    106      12.0813      0.00000
    107      12.3790      0.00000
    108      12.4017      0.00000
    109      12.5932      0.00000
    110      12.6693      0.00000
    111      12.8033      0.00000
    112      12.8884      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.001  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.499   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.001   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.688  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.867   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.688
 -0.007  -0.001   0.006  -6.616   0.005  -0.006  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.002  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.670   0.006   0.000  -0.005   0.001  -6.768   0.006   0.000
  0.006  -6.498   0.003   0.001  -0.012   0.006  -6.601   0.003
  0.000   0.003  -6.477   0.006  -0.000   0.000   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.672   0.001  -0.012  -0.000
 -6.768   0.006   0.000  -0.005   0.001  -6.850   0.006   0.000
  0.006  -6.601   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.000   0.003  -6.580   0.006  -0.000   0.000   0.003  -6.667
 -0.005   0.001   0.006  -6.600   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.021  -0.071  -0.184  -0.008  -1.708  -0.016   0.047   0.008   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.021   4.625   0.072  -0.044  -0.211  -0.013  -2.689  -0.045   0.029   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.071   0.072   4.465   0.140  -0.045   0.050  -0.046  -2.922  -0.091   0.031   1.040  -0.174   0.006  -0.380   0.002   0.000
 -0.184  -0.044   0.140   4.571   0.017   0.023   0.029  -0.089  -2.653  -0.010   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.008  -0.211  -0.045   0.017   2.551   0.005   0.028   0.030  -0.013  -1.715  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.708  -0.013   0.050   0.023   0.005   2.467   0.009  -0.034   0.107  -0.003   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.016  -2.689  -0.046   0.029   0.028   0.009   2.640   0.030  -0.019   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.047  -0.045  -2.922  -0.089   0.030  -0.034   0.030   3.157   0.059  -0.021  -0.832   0.083  -0.004   0.419  -0.001   0.000
  0.008   0.029  -0.091  -2.653  -0.013   0.107  -0.019   0.059   2.615   0.008  -0.030   0.008   0.001   0.006   0.266   0.000
  0.005   0.039   0.031  -0.010  -1.715  -0.003   0.094  -0.021   0.008   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.030   0.001   2.416  -0.502   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.006  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.256   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.419   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.002  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.181   0.028   0.116   0.035   0.063  -0.115  -0.017  -0.071  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.061  -0.007   0.036   0.002  -0.019  -0.034   0.004  -0.023  -0.001  -0.004  -0.001   0.002   0.002  -0.001   0.000
  0.116  -0.007   0.184  -0.008   0.064  -0.078   0.005  -0.107   0.005  -0.043   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.035   0.036  -0.008   0.102   0.031  -0.023  -0.023   0.005  -0.060  -0.021  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.063   0.002   0.064   0.031   0.108  -0.043  -0.001  -0.040  -0.019  -0.065   0.008  -0.002  -0.000  -0.002  -0.002   0.000
 -0.115  -0.019  -0.078  -0.023  -0.043   0.067   0.011   0.047   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.034   0.005  -0.023  -0.001   0.011   0.014  -0.003   0.014  -0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.071   0.004  -0.107   0.005  -0.040   0.047  -0.003   0.057  -0.003   0.026  -0.014  -0.000   0.001   0.005   0.002  -0.000
 -0.021  -0.023   0.005  -0.060  -0.019   0.013   0.014  -0.003   0.031   0.012   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.043  -0.001  -0.043  -0.021  -0.065   0.029  -0.000   0.026   0.012   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.000   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.002  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.044        -0.109
    CHARGE:  cpu time      0.4052: real time      0.4052
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7289: real time      2.7299
    STRESS:  cpu time      4.4742: real time      4.4747
    FORCOR:  cpu time      0.0703: real time      0.0703
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1158: real time      0.1158
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35637.54513 35558.38527-42305.62701    -2.05468     0.27106    16.65232
  Hartree 37642.31039 37627.11243-36901.68709    -0.65299     0.12909     1.35856
  E(xc)    -562.88620  -563.25135  -568.89885    -0.01498    -0.00651     0.07267
  Local  -75493.39157-75422.77836 76877.44293     2.28568    -0.49962   -12.81409
  n-local    19.53772    19.72690    19.79783    -0.05705    -0.00717    -0.36521
  augment   623.22099   624.90522   665.63642     0.15257     0.05694     0.08687
  Kinetic  1843.68765  1866.25145  1952.57847     0.38395     0.09524    -4.69317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.85322   -18.52576    10.36537     0.04250     0.03902     0.29794
  in kB     -55.29043   -54.33011    30.39829     0.12463     0.11444     0.87375
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.239E-01 0.174E-01 0.187E+04   -.836E-01 -.412E-01 -.187E+04   0.332E-01 0.154E-01 -.118E+01   0.173E-02 0.140E-02 0.223E-02
   -.499E-01 -.308E-01 0.187E+04   0.840E-01 -.146E-01 -.187E+04   -.206E-01 0.301E-01 -.117E+01   -.175E-02 0.978E-03 0.288E-02
   -.627E-01 -.174E-01 0.187E+04   0.235E-01 0.762E-01 -.187E+04   0.249E-01 -.350E-01 -.123E+01   -.384E-03 -.219E-02 0.244E-02
   0.164E-01 0.109E-01 0.187E+04   -.219E-01 -.204E-01 -.187E+04   0.342E-02 0.648E-02 -.232E+01   0.392E-03 -.188E-03 0.814E-03
   -.292E+00 0.132E+01 0.118E+03   0.281E+00 -.170E+01 -.118E+03   0.269E-01 0.392E+00 0.881E+00   -.506E-03 0.992E-03 0.138E-01
   -.160E+00 -.363E+00 0.118E+03   0.166E+00 0.352E+00 -.118E+03   0.477E-02 0.237E-01 0.960E+00   0.559E-03 0.255E-03 0.145E-01
   -.163E+01 -.421E+00 0.119E+03   0.190E+01 0.604E+00 -.119E+03   -.271E+00 -.198E+00 0.775E+00   -.713E-03 -.404E-03 0.153E-01
   0.127E+01 -.512E+00 0.118E+03   -.164E+01 0.726E+00 -.117E+03   0.365E+00 -.222E+00 0.839E+00   0.526E-03 -.829E-03 0.122E-01
   -.124E+02 -.280E-01 -.148E+04   0.125E+02 0.341E-01 0.148E+04   -.111E+00 0.114E-02 -.224E+01   -.536E-02 -.787E-03 0.702E-02
   0.582E+01 -.155E+01 -.160E+04   -.600E+01 0.146E+01 0.160E+04   0.964E-01 0.868E-01 0.751E+00   0.125E-01 0.157E-02 0.245E-02
   -.612E+00 0.412E+01 -.161E+04   0.533E+00 -.417E+01 0.161E+04   0.493E-01 0.177E-01 0.103E+01   0.160E-02 0.673E-02 -.119E-02
   0.189E+01 -.242E+01 -.161E+04   -.183E+01 0.258E+01 0.161E+04   -.946E-01 -.122E+00 0.104E+01   -.167E-02 -.791E-02 0.326E-02
   0.492E+02 -.150E+00 -.139E+04   -.887E+02 0.247E+00 0.140E+04   0.395E+02 -.904E-01 -.935E+01   0.463E-02 0.170E-03 0.617E-02
   -.752E+02 0.107E+00 -.252E+03   0.827E+02 -.120E+00 0.255E+03   -.750E+01 0.118E-01 -.317E+01   -.724E-03 -.916E-05 0.677E-04
 -----------------------------------------------------------------------------------------------
   -.321E+02 0.827E-01 0.143E+02   0.000E+00 0.379E-14 0.824E-12   0.321E+02 -.824E-01 -.144E+02   0.108E-01 -.220E-03 0.820E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024712     -0.006969     -0.938019
      4.15779      0.80017      8.00000         0.011757     -0.014349     -0.935098
      2.77186      3.20067      8.00000        -0.014659      0.021587     -0.980160
      5.54372      3.20067      8.00000        -0.001683     -0.003215     -1.574116
      5.54372      1.60033     10.26321         0.015298      0.004958      1.112004
      2.77186      1.60033     10.26321         0.010970      0.012964      0.948193
      6.92965      4.00083     10.26321         0.001383     -0.015080      1.052587
      4.15779      4.00083     10.26321         0.000046     -0.009157      1.134315
      2.78820      4.80035     12.71932         0.033744      0.006450      0.034503
      5.56266      4.79924     12.65369        -0.073580     -0.001725      0.029638
      1.40419      2.40204     12.65691        -0.028904     -0.026512      0.044124
      4.17931      2.40096     12.66008        -0.029275      0.026117      0.023579
      5.37553      0.00154     14.69885         0.042888      0.006140      0.027292
      0.74206      0.00001     15.05772         0.056729     -0.001207      0.021157
 -----------------------------------------------------------------------------------
    total drift:                               -0.000597      0.000017      0.000389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26001818 eV

  energy  without entropy=      -80.23438213  energy(sigma->0) =      -80.24720015
 d Force = 0.6061028E-03[ 0.528E-03, 0.684E-03]  d Energy = 0.5754911E-03 0.306E-04
 d Force = 0.6921918E+01[ 0.692E+01, 0.692E+01]  d Ewald  = 0.6921918E+01-0.103E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0591: real time      3.0594


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000575  1 .order   -0.000606   -0.000684   -0.000528
  (g-gl).g = 0.105E-02      g.g   = 0.924E-03  gl.gl    = 0.852E-02
 g(Force)  = 0.924E-03   g(Stress)= 0.000E+00 ortho     =-0.520E-05
 gamma     =   0.12278
 trial     =   0.74113
 opt step  =   2.96451  (harmonic =   3.25196) maximal distance =0.00671317
 next E    =   -80.260943   (d E  =  -0.00150)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0014
    WAVPRE:  cpu time      0.3429: real time      0.3430
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3389: real time      0.3390
     LOOP+:  cpu time     54.3497: real time     54.3612


--------------------------------------- Ionic step       18  -------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9023: real time      2.9026
     EDDAV:  cpu time      2.2401: real time      2.2405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3332
    MIXING:  cpu time      0.1015: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time      5.6882: real time      5.6892

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4684565E-04  (-0.7317867E-01)
 number of electron     127.0000015 magnetization       1.1727745
 augmentation part       37.9326850 magnetization       0.6150277

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025191 electrons x Angstroem
 Tr[quadrupol]      -638.293989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.311856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15401E-01    rms(broyden)= 0.15377E-01
  rms(prec ) = 0.15894E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81070567
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38346.96976456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04230915
  PAW double counting   =     11061.12201495   -10754.99346161
  entropy T*S    EENTRO =        -0.02550219
  eigenvalues    EBANDS =      -441.04511004
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26006406 eV

  energy without entropy =      -80.23456187  energy(sigma->0) =      -80.24731297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9059: real time      2.9064
     EDDAV:  cpu time      2.3435: real time      2.3438
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3361: real time      0.3361
    MIXING:  cpu time      0.1032: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.8012: real time      5.8021

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.9481171E-03  (-0.1056610E-02)
 number of electron     127.0000015 magnetization       1.1729894
 augmentation part       37.9339414 magnetization       0.6064132

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027446 electrons x Angstroem
 Tr[quadrupol]      -638.285651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000125 eV
 added-field ion interaction         -0.339775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15643E-01    rms(broyden)= 0.15642E-01
  rms(prec ) = 0.18014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4290
  0.4290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78276711
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38346.82213564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04768990
  PAW double counting   =     11059.45069703   -10753.31400453
  entropy T*S    EENTRO =        -0.02557912
  eigenvalues    EBANDS =      -441.17919150
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26101218 eV

  energy without entropy =      -80.23543306  energy(sigma->0) =      -80.24822262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9092: real time      2.9096
     EDDAV:  cpu time      2.3101: real time      2.3111
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3353: real time      0.3353
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.7715: real time      5.7730

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.3540590E-04  (-0.9745185E-04)
 number of electron     127.0000015 magnetization       1.1722593
 augmentation part       37.9338683 magnetization       0.6153751

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022910 electrons x Angstroem
 Tr[quadrupol]      -638.293123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000087 eV
 added-field ion interaction         -0.283619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11960E-01    rms(broyden)= 0.11960E-01
  rms(prec ) = 0.15960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5265
  0.7533  0.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.83896082
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38346.96190844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04652443
  PAW double counting   =     11059.32188765   -10753.18298027
  entropy T*S    EENTRO =        -0.02559684
  eigenvalues    EBANDS =      -441.09667950
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26104759 eV

  energy without entropy =      -80.23545075  energy(sigma->0) =      -80.24824917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1097
    SETDIJ:  cpu time      2.9094: real time      2.9099
     EDDAV:  cpu time      2.2695: real time      2.2701
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3530: real time      0.3530
    MIXING:  cpu time      0.1042: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.7466: real time      5.7477

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1363554E-03  (-0.4796116E-04)
 number of electron     127.0000015 magnetization       1.1712507
 augmentation part       37.9325016 magnetization       0.6130386

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027014 electrons x Angstroem
 Tr[quadrupol]      -638.294552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000121 eV
 added-field ion interaction         -0.334417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11397E-01    rms(broyden)= 0.11397E-01
  rms(prec ) = 0.13530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5765
  1.2269  0.3171  0.1855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78812829
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.05393841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04659634
  PAW double counting   =     11059.09699853   -10752.95521898
  entropy T*S    EENTRO =        -0.02530220
  eigenvalues    EBANDS =      -440.95691937
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26091123 eV

  energy without entropy =      -80.23560903  energy(sigma->0) =      -80.24826013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1200: real time      0.1201
    SETDIJ:  cpu time      2.9068: real time      2.9074
     EDDAV:  cpu time      2.3155: real time      2.3158
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3340: real time      0.3342
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.7827: real time      5.7840

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1284972E-03  (-0.1415550E-04)
 number of electron     127.0000015 magnetization       1.1695717
 augmentation part       37.9331292 magnetization       0.6092005

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025288 electrons x Angstroem
 Tr[quadrupol]      -638.293750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.313060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35940E-02    rms(broyden)= 0.35940E-02
  rms(prec ) = 0.37090E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8368
  2.0862  0.7589  0.3163  0.1860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80950122
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.01083313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04673613
  PAW double counting   =     11058.70971010   -10752.56565991
  entropy T*S    EENTRO =        -0.02555466
  eigenvalues    EBANDS =      -441.02342705
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26078273 eV

  energy without entropy =      -80.23522807  energy(sigma->0) =      -80.24800540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1132
    SETDIJ:  cpu time      2.9055: real time      2.9063
     EDDAV:  cpu time      2.3445: real time      2.3448
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3320
    MIXING:  cpu time      0.1067: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time      5.8026: real time      5.8039

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1574407E-04  (-0.7265787E-05)
 number of electron     127.0000015 magnetization       1.1690010
 augmentation part       37.9334871 magnetization       0.6093191

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025592 electrons x Angstroem
 Tr[quadrupol]      -638.292937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000108 eV
 added-field ion interaction         -0.316812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30561E-02    rms(broyden)= 0.30560E-02
  rms(prec ) = 0.32609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.3553  0.8549  0.1838  0.3546  0.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80574598
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38346.99461658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04802070
  PAW double counting   =     11058.19690436   -10752.04940031
  entropy T*S    EENTRO =        -0.02544270
  eigenvalues    EBANDS =      -441.04072302
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26076699 eV

  energy without entropy =      -80.23532429  energy(sigma->0) =      -80.24804564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.9051: real time      2.9057
     EDDAV:  cpu time      2.3667: real time      2.3671
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3338: real time      0.3338
    MIXING:  cpu time      0.1080: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time      5.8248: real time      5.8260

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1761779E-05  (-0.1478294E-05)
 number of electron     127.0000015 magnetization       1.1686043
 augmentation part       37.9333665 magnetization       0.6080553

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025520 electrons x Angstroem
 Tr[quadrupol]      -638.293394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000108 eV
 added-field ion interaction         -0.315927 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14022E-02    rms(broyden)= 0.14021E-02
  rms(prec ) = 0.15190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.3303  0.7978  0.7978  0.1846  0.3193  0.3771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80663150
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.00627576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04810932
  PAW double counting   =     11058.13784544   -10751.98973920
  entropy T*S    EENTRO =        -0.02554308
  eigenvalues    EBANDS =      -441.03054153
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26076875 eV

  energy without entropy =      -80.23522567  energy(sigma->0) =      -80.24799721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9057: real time      2.9061
     EDDAV:  cpu time      2.2308: real time      2.2312
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3376: real time      0.3376
    MIXING:  cpu time      0.1091: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time      5.6940: real time      5.6948

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2127666E-04  (-0.2881130E-06)
 number of electron     127.0000015 magnetization       1.1679635
 augmentation part       37.9332321 magnetization       0.6084966

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025422 electrons x Angstroem
 Tr[quadrupol]      -638.293973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.314719 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78739E-03    rms(broyden)= 0.78734E-03
  rms(prec ) = 0.84465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8416
  2.3387  1.0690  1.0690  0.5254  0.1844  0.3923  0.3126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80784094
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.01814058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04794877
  PAW double counting   =     11058.13044541   -10751.98209032
  entropy T*S    EENTRO =        -0.02550099
  eigenvalues    EBANDS =      -441.02003783
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26079003 eV

  energy without entropy =      -80.23528904  energy(sigma->0) =      -80.24803953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      2.9069: real time      2.9080
     EDDAV:  cpu time      1.9759: real time      1.9762
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3460: real time      0.3462
    MIXING:  cpu time      0.1143: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time      5.4536: real time      5.4553

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2104539E-04  (-0.1485686E-06)
 number of electron     127.0000015 magnetization       1.1674363
 augmentation part       37.9332362 magnetization       0.6078270

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025342 electrons x Angstroem
 Tr[quadrupol]      -638.294258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.313724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53703E-03    rms(broyden)= 0.53703E-03
  rms(prec ) = 0.56008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8467
  2.4018  1.2255  1.2255  0.1844  0.5775  0.4678  0.3146  0.3767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80883642
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.02311296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04802057
  PAW double counting   =     11058.12093067   -10751.97256256
  entropy T*S    EENTRO =        -0.02550401
  eigenvalues    EBANDS =      -441.01616378
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26081107 eV

  energy without entropy =      -80.23530706  energy(sigma->0) =      -80.24805907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1174: real time      0.1175
    SETDIJ:  cpu time      2.9199: real time      2.9207
     EDDAV:  cpu time      1.9075: real time      1.9078
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3475: real time      0.3475
    MIXING:  cpu time      0.1166: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time      5.4097: real time      5.4110

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1791630E-04  (-0.5607128E-07)
 number of electron     127.0000015 magnetization       1.1668025
 augmentation part       37.9332657 magnetization       0.6072997

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025313 electrons x Angstroem
 Tr[quadrupol]      -638.294495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.313368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34328E-03    rms(broyden)= 0.34327E-03
  rms(prec ) = 0.35407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8669
  2.4393  1.3511  1.3511  0.8061  0.6137  0.1844  0.3939  0.3144  0.3479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80919220
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.02841021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04813788
  PAW double counting   =     11058.11117902   -10751.96282549
  entropy T*S    EENTRO =        -0.02550655
  eigenvalues    EBANDS =      -441.01134040
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26082899 eV

  energy without entropy =      -80.23532244  energy(sigma->0) =      -80.24807572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9071: real time      2.9078
     EDDAV:  cpu time      1.9344: real time      1.9348
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1135: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time      5.4005: real time      5.4017

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2106644E-04  (-0.2755452E-07)
 number of electron     127.0000015 magnetization       1.1661538
 augmentation part       37.9332616 magnetization       0.6067512

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025270 electrons x Angstroem
 Tr[quadrupol]      -638.294932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.312828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25390E-03    rms(broyden)= 0.25390E-03
  rms(prec ) = 0.26084E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9001
  2.5829  1.8795  1.1036  1.1036  0.6231  0.1844  0.4535  0.4139  0.3134  0.3432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80973302
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.03772446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04819000
  PAW double counting   =     11058.10985239   -10751.96155763
  entropy T*S    EENTRO =        -0.02550698
  eigenvalues    EBANDS =      -441.00258098
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26085006 eV

  energy without entropy =      -80.23534308  energy(sigma->0) =      -80.24809657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1103
    SETDIJ:  cpu time      2.9088: real time      2.9093
     EDDAV:  cpu time      1.9224: real time      1.9229
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3579: real time      0.3582
    MIXING:  cpu time      0.1156: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time      5.4157: real time      5.4171

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1934937E-04  (-0.9379986E-08)
 number of electron     127.0000015 magnetization       1.1653713
 augmentation part       37.9332562 magnetization       0.6060112

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025209 electrons x Angstroem
 Tr[quadrupol]      -638.295409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.312077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18919E-03    rms(broyden)= 0.18918E-03
  rms(prec ) = 0.19642E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9572
  2.9165  2.1282  1.2147  1.2147  0.6930  0.6715  0.1844  0.4732  0.3845  0.3134
  0.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81048484
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.04661527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04817166
  PAW double counting   =     11058.10642148   -10751.95813152
  entropy T*S    EENTRO =        -0.02550710
  eigenvalues    EBANDS =      -440.99443808
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26086941 eV

  energy without entropy =      -80.23536231  energy(sigma->0) =      -80.24811586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1141
    SETDIJ:  cpu time      2.9027: real time      2.9029
     EDDAV:  cpu time      1.9368: real time      1.9370
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3315
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      5.4030: real time      5.4036

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2161966E-04  (-0.6591904E-08)
 number of electron     127.0000015 magnetization       1.1643788
 augmentation part       37.9332619 magnetization       0.6051728

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025164 electrons x Angstroem
 Tr[quadrupol]      -638.295868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.311518 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15971E-03    rms(broyden)= 0.15971E-03
  rms(prec ) = 0.16722E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0865
  4.0725  2.3114  1.4034  1.4034  0.9350  0.6636  0.1844  0.5794  0.4584  0.3787
  0.3139  0.3334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81104407
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.05384026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04815028
  PAW double counting   =     11058.09993827   -10751.95165372
  entropy T*S    EENTRO =        -0.02550368
  eigenvalues    EBANDS =      -440.98777057
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26089103 eV

  energy without entropy =      -80.23538735  energy(sigma->0) =      -80.24813919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      2.9125: real time      2.9130
     EDDAV:  cpu time      1.9492: real time      1.9500
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3311: real time      0.3312
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      5.4236: real time      5.4251

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2238173E-04  (-0.7623857E-08)
 number of electron     127.0000015 magnetization       1.1637750
 augmentation part       37.9332700 magnetization       0.6047128

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025110 electrons x Angstroem
 Tr[quadrupol]      -638.296429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.310853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11868E-03    rms(broyden)= 0.11868E-03
  rms(prec ) = 0.12705E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2371
  6.1433  2.4505  1.6788  1.1335  1.1335  0.6852  0.6852  0.1844  0.5216  0.4424
  0.3763  0.3135  0.3346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81170898
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.06269872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04815605
  PAW double counting   =     11058.09370778   -10751.94544058
  entropy T*S    EENTRO =        -0.02550100
  eigenvalues    EBANDS =      -440.97959050
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26091341 eV

  energy without entropy =      -80.23541241  energy(sigma->0) =      -80.24816291


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1108
    SETDIJ:  cpu time      2.9142: real time      2.9147
     EDDAV:  cpu time      1.9809: real time      1.9813
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3356: real time      0.3357
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      5.4636: real time      5.4646

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.9378695E-05  (-0.5486926E-08)
 number of electron     127.0000015 magnetization       1.1635650
 augmentation part       37.9332689 magnetization       0.6045759

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025071 electrons x Angstroem
 Tr[quadrupol]      -638.296771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.310365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79828E-04    rms(broyden)= 0.79827E-04
  rms(prec ) = 0.92393E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2824
  7.2402  2.5158  1.7781  1.1495  1.1495  0.7485  0.7485  0.1844  0.5651  0.4747
  0.3137  0.3346  0.3751  0.3751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81219778
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.06789607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04817329
  PAW double counting   =     11058.09279195   -10751.94452099
  entropy T*S    EENTRO =        -0.02550195
  eigenvalues    EBANDS =      -440.97491136
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26092279 eV

  energy without entropy =      -80.23542083  energy(sigma->0) =      -80.24817181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1114
    SETDIJ:  cpu time      2.9220: real time      2.9224
     EDDAV:  cpu time      1.9226: real time      1.9229
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3504: real time      0.3504
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      5.4293: real time      5.4302

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1720473E-05  (-0.1670551E-08)
 number of electron     127.0000015 magnetization       1.1634335
 augmentation part       37.9332663 magnetization       0.6044711

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025059 electrons x Angstroem
 Tr[quadrupol]      -638.296880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.310220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47145E-04    rms(broyden)= 0.47145E-04
  rms(prec ) = 0.57469E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3108
  7.9615  2.5320  1.8429  1.2402  1.2402  0.8448  0.8448  0.1844  0.5984  0.5555
  0.4480  0.3789  0.3136  0.3339  0.3433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81234231
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.06928830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04818207
  PAW double counting   =     11058.09327827   -10751.94499940
  entropy T*S    EENTRO =        -0.02550160
  eigenvalues    EBANDS =      -440.97368243
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26092451 eV

  energy without entropy =      -80.23542291  energy(sigma->0) =      -80.24817371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1021
    SETDIJ:  cpu time      2.9156: real time      2.9160
     EDDAV:  cpu time      1.8454: real time      1.8456
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8639: real time      4.8646

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.6573100E-07  (-0.5907616E-09)
 number of electron     127.0000015 magnetization       1.1634335
 augmentation part       37.9332663 magnetization       0.6044711

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025054 electrons x Angstroem
 Tr[quadrupol]      -638.296948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.310154 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81240845
  Ewald energy   TEWEN  =     28869.58077174
  -Hartree energ DENC   =    -38347.06987934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.04818614
  PAW double counting   =     11058.09375153   -10751.94546306
  entropy T*S    EENTRO =        -0.02550112
  eigenvalues    EBANDS =      -440.97317161
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26092444 eV

  energy without entropy =      -80.23542332  energy(sigma->0) =      -80.24817388


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7281       2 -73.7230       3 -73.7302       4 -73.7545       5 -74.1075
       6 -73.9279       7 -74.1010       8 -74.1041       9 -74.6309      10 -73.6230
      11 -73.6140      12 -73.6162      13 -75.2000      14 -39.0072
 
 
 
 E-fermi :   0.0835     XC(G=0):  -5.6382     alpha+bet : -5.6936

 val. band max:        0.0831141138   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0851471599   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0020330461
 Fermi energy:         0.0835256565

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8671      1.00000
      2      -9.1670      1.00000
      3      -7.5834      1.00000
      4      -7.0634      1.00000
      5      -6.8215      1.00000
      6      -6.5806      1.00000
      7      -6.5660      1.00000
      8      -6.4875      1.00000
      9      -6.3480      1.00000
     10      -6.3445      1.00000
     11      -6.2941      1.00000
     12      -5.9085      1.00000
     13      -5.9042      1.00000
     14      -5.8356      1.00000
     15      -5.7679      1.00000
     16      -5.7537      1.00000
     17      -5.6632      1.00000
     18      -4.6371      1.00000
     19      -4.5404      1.00000
     20      -4.1203      1.00000
     21      -3.9960      1.00000
     22      -3.9522      1.00000
     23      -3.8762      1.00000
     24      -3.7600      1.00000
     25      -3.6256      1.00000
     26      -3.6238      1.00000
     27      -3.5302      1.00000
     28      -3.3123      1.00000
     29      -3.3079      1.00000
     30      -3.1860      1.00000
     31      -3.1849      1.00000
     32      -2.9684      1.00000
     33      -2.9207      1.00000
     34      -2.8628      1.00000
     35      -2.8392      1.00000
     36      -2.4159      1.00000
     37      -2.2501      1.00000
     38      -2.2111      1.00000
     39      -1.8956      1.00000
     40      -1.5485      1.00000
     41      -1.4366      1.00000
     42      -1.4004      1.00000
     43      -1.3862      1.00000
     44      -1.3359      1.00000
     45      -1.3306      1.00000
     46      -1.3035      1.00000
     47      -0.9228      1.00000
     48      -0.7570      1.00000
     49      -0.6774      1.00000
     50      -0.6020      1.00000
     51      -0.3563      1.00000
     52      -0.3208      1.00000
     53      -0.2454      1.00000
     54      -0.1897      1.00000
     55      -0.1790      1.00000
     56      -0.1012      1.00000
     57      -0.0883      1.00000
     58       0.0533      0.80408
     59       0.0831      0.50464
     60       0.0851      0.48171
     61       0.2347      0.00001
     62       0.2679      0.00000
     63       0.2716      0.00000
     64       0.3992      0.00000
     65       0.4002      0.00000
     66       0.4006      0.00000
     67       0.4834      0.00000
     68       0.9938      0.00000
     69       1.1496      0.00000
     70       1.2860      0.00000
     71       1.6305      0.00000
     72       2.7181      0.00000
     73       2.7738      0.00000
     74       2.7948      0.00000
     75       2.8042      0.00000
     76       2.8248      0.00000
     77       2.8716      0.00000
     78       5.2324      0.00000
     79       5.6491      0.00000
     80       5.8558      0.00000
     81       5.8983      0.00000
     82       5.9584      0.00000
     83       6.0819      0.00000
     84       6.1155      0.00000
     85       6.3924      0.00000
     86       6.4585      0.00000
     87       6.8281      0.00000
     88       6.8712      0.00000
     89       7.7653      0.00000
     90       7.9466      0.00000
     91       8.5376      0.00000
     92       9.1933      0.00000
     93       9.4534      0.00000
     94       9.8235      0.00000
     95      10.1823      0.00000
     96      10.6328      0.00000
     97      10.7975      0.00000
     98      10.9062      0.00000
     99      11.0410      0.00000
    100      11.0585      0.00000
    101      11.1012      0.00000
    102      11.1445      0.00000
    103      11.2295      0.00000
    104      11.4734      0.00000
    105      11.9682      0.00000
    106      12.0311      0.00000
    107      12.0843      0.00000
    108      12.2003      0.00000
    109      12.4286      0.00000
    110      12.4444      0.00000
    111      12.5139      0.00000
    112      12.7476      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8657      1.00000
      2      -7.4137      1.00000
      3      -7.3147      1.00000
      4      -6.7134      1.00000
      5      -6.0751      1.00000
      6      -6.0088      1.00000
      7      -5.7037      1.00000
      8      -5.6340      1.00000
      9      -5.5182      1.00000
     10      -5.5123      1.00000
     11      -5.3669      1.00000
     12      -5.3287      1.00000
     13      -5.0454      1.00000
     14      -5.0027      1.00000
     15      -4.8179      1.00000
     16      -4.7120      1.00000
     17      -4.6427      1.00000
     18      -4.6199      1.00000
     19      -4.3940      1.00000
     20      -4.3042      1.00000
     21      -4.2177      1.00000
     22      -4.1685      1.00000
     23      -4.1391      1.00000
     24      -4.1062      1.00000
     25      -3.9406      1.00000
     26      -3.7170      1.00000
     27      -3.6089      1.00000
     28      -3.5836      1.00000
     29      -3.4712      1.00000
     30      -3.3633      1.00000
     31      -3.3352      1.00000
     32      -3.2953      1.00000
     33      -3.1765      1.00000
     34      -3.0456      1.00000
     35      -3.0070      1.00000
     36      -2.9692      1.00000
     37      -2.9326      1.00000
     38      -2.9017      1.00000
     39      -2.8248      1.00000
     40      -2.6539      1.00000
     41      -2.6127      1.00000
     42      -2.5187      1.00000
     43      -2.4331      1.00000
     44      -2.1750      1.00000
     45      -2.1501      1.00000
     46      -2.0629      1.00000
     47      -1.8417      1.00000
     48      -1.8294      1.00000
     49      -1.7444      1.00000
     50      -1.7267      1.00000
     51      -1.6232      1.00000
     52      -1.5788      1.00000
     53      -1.5307      1.00000
     54      -1.4511      1.00000
     55      -1.4487      1.00000
     56      -1.2889      1.00000
     57      -0.9066      1.00000
     58      -0.8657      1.00000
     59      -0.8114      1.00000
     60      -0.7276      1.00000
     61      -0.5164      1.00000
     62      -0.4520      1.00000
     63      -0.2013      1.00000
     64      -0.1227      1.00000
     65      -0.0345      0.99958
     66       0.0476      0.84522
     67       0.1411      0.05165
     68       0.5100      0.00000
     69       1.5383      0.00000
     70       2.0526      0.00000
     71       2.1378      0.00000
     72       2.2077      0.00000
     73       3.0197      0.00000
     74       3.0420      0.00000
     75       4.5858      0.00000
     76       4.7055      0.00000
     77       4.8463      0.00000
     78       5.4603      0.00000
     79       6.3641      0.00000
     80       6.8276      0.00000
     81       7.2836      0.00000
     82       7.4389      0.00000
     83       7.5199      0.00000
     84       7.5564      0.00000
     85       7.7552      0.00000
     86       7.8635      0.00000
     87       7.9903      0.00000
     88       8.0179      0.00000
     89       8.2983      0.00000
     90       8.5816      0.00000
     91       9.1737      0.00000
     92       9.4117      0.00000
     93       9.4509      0.00000
     94       9.6136      0.00000
     95       9.6975      0.00000
     96       9.8376      0.00000
     97       9.9662      0.00000
     98      10.0619      0.00000
     99      10.4967      0.00000
    100      10.6631      0.00000
    101      10.9064      0.00000
    102      11.0343      0.00000
    103      11.4605      0.00000
    104      11.5392      0.00000
    105      11.8613      0.00000
    106      12.1081      0.00000
    107      12.2565      0.00000
    108      12.5223      0.00000
    109      12.5522      0.00000
    110      12.6828      0.00000
    111      12.7773      0.00000
    112      12.8799      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8657      1.00000
      2      -7.4228      1.00000
      3      -7.3193      1.00000
      4      -6.6915      1.00000
      5      -6.0683      1.00000
      6      -6.0469      1.00000
      7      -5.6878      1.00000
      8      -5.6145      1.00000
      9      -5.5249      1.00000
     10      -5.4980      1.00000
     11      -5.3720      1.00000
     12      -5.3253      1.00000
     13      -5.0570      1.00000
     14      -5.0020      1.00000
     15      -4.8991      1.00000
     16      -4.7248      1.00000
     17      -4.6365      1.00000
     18      -4.6061      1.00000
     19      -4.4221      1.00000
     20      -4.3218      1.00000
     21      -4.2049      1.00000
     22      -4.1730      1.00000
     23      -4.1239      1.00000
     24      -4.0862      1.00000
     25      -3.8549      1.00000
     26      -3.6996      1.00000
     27      -3.6287      1.00000
     28      -3.5780      1.00000
     29      -3.4621      1.00000
     30      -3.3560      1.00000
     31      -3.3188      1.00000
     32      -3.2953      1.00000
     33      -3.1742      1.00000
     34      -3.0395      1.00000
     35      -3.0075      1.00000
     36      -2.9657      1.00000
     37      -2.9346      1.00000
     38      -2.8949      1.00000
     39      -2.7973      1.00000
     40      -2.6500      1.00000
     41      -2.6242      1.00000
     42      -2.5261      1.00000
     43      -2.5162      1.00000
     44      -2.1694      1.00000
     45      -2.1497      1.00000
     46      -2.0605      1.00000
     47      -1.8458      1.00000
     48      -1.8123      1.00000
     49      -1.7408      1.00000
     50      -1.7277      1.00000
     51      -1.6219      1.00000
     52      -1.5833      1.00000
     53      -1.5282      1.00000
     54      -1.4517      1.00000
     55      -1.4482      1.00000
     56      -1.2838      1.00000
     57      -0.9126      1.00000
     58      -0.8557      1.00000
     59      -0.8164      1.00000
     60      -0.7250      1.00000
     61      -0.5266      1.00000
     62      -0.4466      1.00000
     63      -0.2013      1.00000
     64      -0.1236      1.00000
     65      -0.0285      0.99924
     66       0.0542      0.79666
     67       0.1375      0.06327
     68       0.4861      0.00000
     69       1.5319      0.00000
     70       2.0512      0.00000
     71       2.1366      0.00000
     72       2.1979      0.00000
     73       3.0214      0.00000
     74       3.0436      0.00000
     75       4.5338      0.00000
     76       4.7250      0.00000
     77       4.8468      0.00000
     78       5.4848      0.00000
     79       6.3770      0.00000
     80       6.8290      0.00000
     81       7.2837      0.00000
     82       7.4375      0.00000
     83       7.4931      0.00000
     84       7.5576      0.00000
     85       7.7448      0.00000
     86       7.8969      0.00000
     87       7.9863      0.00000
     88       8.0194      0.00000
     89       8.3444      0.00000
     90       8.5160      0.00000
     91       9.1378      0.00000
     92       9.3864      0.00000
     93       9.5231      0.00000
     94       9.6469      0.00000
     95       9.7061      0.00000
     96       9.8744      0.00000
     97       9.9937      0.00000
     98      10.0389      0.00000
     99      10.4471      0.00000
    100      10.6275      0.00000
    101      10.9045      0.00000
    102      11.0144      0.00000
    103      11.3718      0.00000
    104      11.6155      0.00000
    105      11.9220      0.00000
    106      12.1421      0.00000
    107      12.2907      0.00000
    108      12.4728      0.00000
    109      12.6725      0.00000
    110      12.6975      0.00000
    111      12.7371      0.00000
    112      12.8415      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8659      1.00000
      2      -7.4231      1.00000
      3      -7.3135      1.00000
      4      -6.6971      1.00000
      5      -6.0720      1.00000
      6      -6.0386      1.00000
      7      -5.7002      1.00000
      8      -5.6283      1.00000
      9      -5.5181      1.00000
     10      -5.5002      1.00000
     11      -5.3825      1.00000
     12      -5.2909      1.00000
     13      -5.0479      1.00000
     14      -4.9959      1.00000
     15      -4.8650      1.00000
     16      -4.7325      1.00000
     17      -4.6440      1.00000
     18      -4.5967      1.00000
     19      -4.4137      1.00000
     20      -4.2569      1.00000
     21      -4.2348      1.00000
     22      -4.1707      1.00000
     23      -4.1166      1.00000
     24      -4.0254      1.00000
     25      -3.9612      1.00000
     26      -3.7849      1.00000
     27      -3.5927      1.00000
     28      -3.5622      1.00000
     29      -3.4564      1.00000
     30      -3.3583      1.00000
     31      -3.3257      1.00000
     32      -3.2929      1.00000
     33      -3.1679      1.00000
     34      -3.0386      1.00000
     35      -3.0134      1.00000
     36      -2.9848      1.00000
     37      -2.9348      1.00000
     38      -2.9031      1.00000
     39      -2.7899      1.00000
     40      -2.6568      1.00000
     41      -2.6419      1.00000
     42      -2.5691      1.00000
     43      -2.5189      1.00000
     44      -2.2019      1.00000
     45      -2.1612      1.00000
     46      -2.1371      1.00000
     47      -1.8417      1.00000
     48      -1.8074      1.00000
     49      -1.7446      1.00000
     50      -1.7287      1.00000
     51      -1.6176      1.00000
     52      -1.5784      1.00000
     53      -1.4514      1.00000
     54      -1.4486      1.00000
     55      -1.4169      1.00000
     56      -1.0462      1.00000
     57      -1.0395      1.00000
     58      -0.8895      1.00000
     59      -0.8339      1.00000
     60      -0.8061      1.00000
     61      -0.4910      1.00000
     62      -0.3575      1.00000
     63      -0.2012      1.00000
     64      -0.1624      1.00000
     65      -0.0328      0.99950
     66       0.0621      0.72729
     67       0.1404      0.05384
     68       0.4938      0.00000
     69       1.5676      0.00000
     70       2.0425      0.00000
     71       2.1203      0.00000
     72       2.1680      0.00000
     73       2.9869      0.00000
     74       3.0548      0.00000
     75       4.5430      0.00000
     76       4.6558      0.00000
     77       4.8499      0.00000
     78       5.4561      0.00000
     79       6.4537      0.00000
     80       6.7372      0.00000
     81       7.4027      0.00000
     82       7.4266      0.00000
     83       7.4597      0.00000
     84       7.5078      0.00000
     85       7.6807      0.00000
     86       7.8717      0.00000
     87       7.9901      0.00000
     88       8.0327      0.00000
     89       8.3374      0.00000
     90       8.6681      0.00000
     91       9.1515      0.00000
     92       9.3704      0.00000
     93       9.5561      0.00000
     94       9.6819      0.00000
     95       9.7553      0.00000
     96       9.7871      0.00000
     97       9.9756      0.00000
     98      10.1968      0.00000
     99      10.4873      0.00000
    100      10.6826      0.00000
    101      10.9707      0.00000
    102      11.1253      0.00000
    103      11.4552      0.00000
    104      11.6628      0.00000
    105      11.8756      0.00000
    106      12.0793      0.00000
    107      12.3752      0.00000
    108      12.4097      0.00000
    109      12.5916      0.00000
    110      12.6820      0.00000
    111      12.8058      0.00000
    112      12.8709      0.00000
 Fermi energy:         0.0835256565

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8547      1.00000
      2      -9.1504      1.00000
      3      -7.5762      1.00000
      4      -7.0172      1.00000
      5      -6.7913      1.00000
      6      -6.4995      1.00000
      7      -6.4748      1.00000
      8      -6.4157      1.00000
      9      -6.3151      1.00000
     10      -6.3118      1.00000
     11      -6.2559      1.00000
     12      -5.8900      1.00000
     13      -5.8861      1.00000
     14      -5.8178      1.00000
     15      -5.7098      1.00000
     16      -5.6951      1.00000
     17      -5.6054      1.00000
     18      -4.6122      1.00000
     19      -4.5195      1.00000
     20      -4.0956      1.00000
     21      -3.9473      1.00000
     22      -3.8889      1.00000
     23      -3.8075      1.00000
     24      -3.6858      1.00000
     25      -3.5003      1.00000
     26      -3.4998      1.00000
     27      -3.4649      1.00000
     28      -3.2593      1.00000
     29      -3.2528      1.00000
     30      -3.1584      1.00000
     31      -3.1570      1.00000
     32      -2.9447      1.00000
     33      -2.8528      1.00000
     34      -2.7898      1.00000
     35      -2.7839      1.00000
     36      -2.3795      1.00000
     37      -2.2267      1.00000
     38      -2.1859      1.00000
     39      -1.8253      1.00000
     40      -1.5161      1.00000
     41      -1.3901      1.00000
     42      -1.3293      1.00000
     43      -1.3151      1.00000
     44      -1.3080      1.00000
     45      -1.2563      1.00000
     46      -1.2293      1.00000
     47      -0.8784      1.00000
     48      -0.7250      1.00000
     49      -0.6476      1.00000
     50      -0.5559      1.00000
     51      -0.2869      1.00000
     52      -0.2547      1.00000
     53      -0.1898      1.00000
     54      -0.1405      1.00000
     55      -0.1289      1.00000
     56      -0.0355      0.99962
     57      -0.0210      0.99845
     58       0.2126      0.00013
     59       0.2225      0.00004
     60       0.2258      0.00003
     61       0.2842      0.00000
     62       0.3061      0.00000
     63       0.3105      0.00000
     64       0.4432      0.00000
     65       0.4811      0.00000
     66       0.4844      0.00000
     67       0.5079      0.00000
     68       1.0115      0.00000
     69       1.1571      0.00000
     70       1.2962      0.00000
     71       1.6468      0.00000
     72       2.7539      0.00000
     73       2.8102      0.00000
     74       2.8383      0.00000
     75       2.8461      0.00000
     76       2.8832      0.00000
     77       2.9116      0.00000
     78       5.2493      0.00000
     79       5.6682      0.00000
     80       5.8793      0.00000
     81       5.9263      0.00000
     82       6.0190      0.00000
     83       6.1096      0.00000
     84       6.1407      0.00000
     85       6.4315      0.00000
     86       6.5095      0.00000
     87       6.8803      0.00000
     88       6.9226      0.00000
     89       7.7983      0.00000
     90       7.9768      0.00000
     91       8.5665      0.00000
     92       9.2063      0.00000
     93       9.4660      0.00000
     94       9.8372      0.00000
     95      10.2095      0.00000
     96      10.6530      0.00000
     97      10.8192      0.00000
     98      10.9250      0.00000
     99      11.0547      0.00000
    100      11.0685      0.00000
    101      11.1124      0.00000
    102      11.1510      0.00000
    103      11.2514      0.00000
    104      11.4806      0.00000
    105      11.9878      0.00000
    106      12.0510      0.00000
    107      12.1032      0.00000
    108      12.2258      0.00000
    109      12.4606      0.00000
    110      12.4738      0.00000
    111      12.5454      0.00000
    112      12.7746      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8532      1.00000
      2      -7.3942      1.00000
      3      -7.2920      1.00000
      4      -6.7016      1.00000
      5      -6.0551      1.00000
      6      -5.9832      1.00000
      7      -5.6552      1.00000
      8      -5.5660      1.00000
      9      -5.4815      1.00000
     10      -5.4655      1.00000
     11      -5.3215      1.00000
     12      -5.2823      1.00000
     13      -4.9583      1.00000
     14      -4.8953      1.00000
     15      -4.7610      1.00000
     16      -4.6692      1.00000
     17      -4.6023      1.00000
     18      -4.5802      1.00000
     19      -4.3557      1.00000
     20      -4.2749      1.00000
     21      -4.1466      1.00000
     22      -4.1116      1.00000
     23      -4.0720      1.00000
     24      -4.0530      1.00000
     25      -3.8739      1.00000
     26      -3.6663      1.00000
     27      -3.5759      1.00000
     28      -3.5335      1.00000
     29      -3.4319      1.00000
     30      -3.3167      1.00000
     31      -3.3022      1.00000
     32      -3.2424      1.00000
     33      -3.1484      1.00000
     34      -3.0033      1.00000
     35      -2.9708      1.00000
     36      -2.9269      1.00000
     37      -2.8954      1.00000
     38      -2.8656      1.00000
     39      -2.7763      1.00000
     40      -2.6089      1.00000
     41      -2.5440      1.00000
     42      -2.4393      1.00000
     43      -2.4039      1.00000
     44      -2.0879      1.00000
     45      -2.0376      1.00000
     46      -1.9845      1.00000
     47      -1.8024      1.00000
     48      -1.7775      1.00000
     49      -1.7164      1.00000
     50      -1.6630      1.00000
     51      -1.5844      1.00000
     52      -1.5229      1.00000
     53      -1.4957      1.00000
     54      -1.4001      1.00000
     55      -1.3827      1.00000
     56      -1.2274      1.00000
     57      -0.8488      1.00000
     58      -0.7768      1.00000
     59      -0.7636      1.00000
     60      -0.6660      1.00000
     61      -0.4688      1.00000
     62      -0.3880      1.00000
     63      -0.1478      1.00000
     64      -0.0668      0.99999
     65       0.0368      0.90697
     66       0.1721      0.00613
     67       0.2320      0.00001
     68       0.5667      0.00000
     69       1.5887      0.00000
     70       2.1261      0.00000
     71       2.2006      0.00000
     72       2.2607      0.00000
     73       3.0464      0.00000
     74       3.0764      0.00000
     75       4.6081      0.00000
     76       4.7373      0.00000
     77       4.8837      0.00000
     78       5.4946      0.00000
     79       6.3770      0.00000
     80       6.8480      0.00000
     81       7.3085      0.00000
     82       7.4764      0.00000
     83       7.5517      0.00000
     84       7.5748      0.00000
     85       7.7833      0.00000
     86       7.9058      0.00000
     87       8.0117      0.00000
     88       8.0423      0.00000
     89       8.3247      0.00000
     90       8.6092      0.00000
     91       9.1965      0.00000
     92       9.4373      0.00000
     93       9.4692      0.00000
     94       9.6364      0.00000
     95       9.7199      0.00000
     96       9.8603      0.00000
     97       9.9876      0.00000
     98      10.0804      0.00000
     99      10.5090      0.00000
    100      10.6971      0.00000
    101      10.9349      0.00000
    102      11.0695      0.00000
    103      11.4811      0.00000
    104      11.5592      0.00000
    105      11.8849      0.00000
    106      12.1331      0.00000
    107      12.2831      0.00000
    108      12.5417      0.00000
    109      12.5730      0.00000
    110      12.7046      0.00000
    111      12.8049      0.00000
    112      12.9030      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8532      1.00000
      2      -7.4027      1.00000
      3      -7.2967      1.00000
      4      -6.6799      1.00000
      5      -6.0488      1.00000
      6      -6.0200      1.00000
      7      -5.6341      1.00000
      8      -5.5522      1.00000
      9      -5.4860      1.00000
     10      -5.4518      1.00000
     11      -5.3248      1.00000
     12      -5.2784      1.00000
     13      -4.9794      1.00000
     14      -4.8956      1.00000
     15      -4.8394      1.00000
     16      -4.6813      1.00000
     17      -4.5996      1.00000
     18      -4.5667      1.00000
     19      -4.3695      1.00000
     20      -4.2923      1.00000
     21      -4.1292      1.00000
     22      -4.1145      1.00000
     23      -4.0913      1.00000
     24      -4.0028      1.00000
     25      -3.7952      1.00000
     26      -3.6529      1.00000
     27      -3.5992      1.00000
     28      -3.5227      1.00000
     29      -3.4263      1.00000
     30      -3.3058      1.00000
     31      -3.2861      1.00000
     32      -3.2401      1.00000
     33      -3.1477      1.00000
     34      -2.9976      1.00000
     35      -2.9720      1.00000
     36      -2.9227      1.00000
     37      -2.8966      1.00000
     38      -2.8583      1.00000
     39      -2.7492      1.00000
     40      -2.6027      1.00000
     41      -2.5597      1.00000
     42      -2.4872      1.00000
     43      -2.4447      1.00000
     44      -2.0829      1.00000
     45      -2.0403      1.00000
     46      -1.9834      1.00000
     47      -1.7982      1.00000
     48      -1.7694      1.00000
     49      -1.7103      1.00000
     50      -1.6651      1.00000
     51      -1.5840      1.00000
     52      -1.5273      1.00000
     53      -1.4934      1.00000
     54      -1.4004      1.00000
     55      -1.3814      1.00000
     56      -1.2228      1.00000
     57      -0.8537      1.00000
     58      -0.7716      1.00000
     59      -0.7638      1.00000
     60      -0.6651      1.00000
     61      -0.4776      1.00000
     62      -0.3857      1.00000
     63      -0.1487      1.00000
     64      -0.0661      0.99999
     65       0.0446      0.86464
     66       0.1808      0.00297
     67       0.2297      0.00002
     68       0.5398      0.00000
     69       1.5827      0.00000
     70       2.1253      0.00000
     71       2.2006      0.00000
     72       2.2508      0.00000
     73       3.0461      0.00000
     74       3.0802      0.00000
     75       4.5571      0.00000
     76       4.7570      0.00000
     77       4.8846      0.00000
     78       5.5168      0.00000
     79       6.3927      0.00000
     80       6.8479      0.00000
     81       7.3099      0.00000
     82       7.4756      0.00000
     83       7.5278      0.00000
     84       7.5705      0.00000
     85       7.7761      0.00000
     86       7.9395      0.00000
     87       8.0069      0.00000
     88       8.0430      0.00000
     89       8.3707      0.00000
     90       8.5410      0.00000
     91       9.1611      0.00000
     92       9.4109      0.00000
     93       9.5469      0.00000
     94       9.6704      0.00000
     95       9.7275      0.00000
     96       9.8958      0.00000
     97      10.0147      0.00000
     98      10.0571      0.00000
     99      10.4617      0.00000
    100      10.6545      0.00000
    101      10.9297      0.00000
    102      11.0549      0.00000
    103      11.3964      0.00000
    104      11.6381      0.00000
    105      11.9419      0.00000
    106      12.1671      0.00000
    107      12.3131      0.00000
    108      12.4933      0.00000
    109      12.6948      0.00000
    110      12.7171      0.00000
    111      12.7659      0.00000
    112      12.8650      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8534      1.00000
      2      -7.4034      1.00000
      3      -7.2912      1.00000
      4      -6.6848      1.00000
      5      -6.0524      1.00000
      6      -6.0135      1.00000
      7      -5.6510      1.00000
      8      -5.5643      1.00000
      9      -5.4763      1.00000
     10      -5.4568      1.00000
     11      -5.3365      1.00000
     12      -5.2442      1.00000
     13      -4.9628      1.00000
     14      -4.8901      1.00000
     15      -4.8066      1.00000
     16      -4.6903      1.00000
     17      -4.6042      1.00000
     18      -4.5580      1.00000
     19      -4.3680      1.00000
     20      -4.2062      1.00000
     21      -4.1805      1.00000
     22      -4.1044      1.00000
     23      -4.0764      1.00000
     24      -3.9587      1.00000
     25      -3.9068      1.00000
     26      -3.7271      1.00000
     27      -3.5644      1.00000
     28      -3.5052      1.00000
     29      -3.4213      1.00000
     30      -3.3069      1.00000
     31      -3.2956      1.00000
     32      -3.2386      1.00000
     33      -3.1414      1.00000
     34      -2.9954      1.00000
     35      -2.9734      1.00000
     36      -2.9429      1.00000
     37      -2.8969      1.00000
     38      -2.8673      1.00000
     39      -2.7405      1.00000
     40      -2.6163      1.00000
     41      -2.6012      1.00000
     42      -2.5165      1.00000
     43      -2.4385      1.00000
     44      -2.1433      1.00000
     45      -2.0577      1.00000
     46      -2.0102      1.00000
     47      -1.7886      1.00000
     48      -1.7732      1.00000
     49      -1.7017      1.00000
     50      -1.6754      1.00000
     51      -1.5806      1.00000
     52      -1.5212      1.00000
     53      -1.3968      1.00000
     54      -1.3869      1.00000
     55      -1.3809      1.00000
     56      -0.9847      1.00000
     57      -0.9754      1.00000
     58      -0.8231      1.00000
     59      -0.7645      1.00000
     60      -0.7450      1.00000
     61      -0.4384      1.00000
     62      -0.3071      1.00000
     63      -0.1460      1.00000
     64      -0.1029      1.00000
     65       0.0399      0.89149
     66       0.1814      0.00283
     67       0.2325      0.00001
     68       0.5483      0.00000
     69       1.6172      0.00000
     70       2.1052      0.00000
     71       2.1842      0.00000
     72       2.2281      0.00000
     73       3.0105      0.00000
     74       3.0916      0.00000
     75       4.5707      0.00000
     76       4.6794      0.00000
     77       4.8883      0.00000
     78       5.4917      0.00000
     79       6.4707      0.00000
     80       6.7538      0.00000
     81       7.4284      0.00000
     82       7.4434      0.00000
     83       7.4978      0.00000
     84       7.5433      0.00000
     85       7.7083      0.00000
     86       7.9133      0.00000
     87       8.0107      0.00000
     88       8.0568      0.00000
     89       8.3638      0.00000
     90       8.6959      0.00000
     91       9.1773      0.00000
     92       9.3948      0.00000
     93       9.5781      0.00000
     94       9.7032      0.00000
     95       9.7766      0.00000
     96       9.8129      0.00000
     97       9.9951      0.00000
     98      10.2139      0.00000
     99      10.5023      0.00000
    100      10.7063      0.00000
    101      11.0107      0.00000
    102      11.1637      0.00000
    103      11.4709      0.00000
    104      11.6803      0.00000
    105      11.8966      0.00000
    106      12.1039      0.00000
    107      12.3960      0.00000
    108      12.4345      0.00000
    109      12.6116      0.00000
    110      12.7041      0.00000
    111      12.8358      0.00000
    112      12.8922      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.002  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.499   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.002   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.688  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.867   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.688
 -0.007  -0.001   0.006  -6.616   0.005  -0.006  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.671   0.006   0.001  -0.005   0.001  -6.768   0.006   0.001
  0.006  -6.498   0.003   0.001  -0.012   0.006  -6.601   0.003
  0.001   0.003  -6.477   0.006  -0.000   0.001   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.672   0.001  -0.012  -0.000
 -6.768   0.006   0.001  -0.005   0.001  -6.850   0.006   0.000
  0.006  -6.601   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.001   0.003  -6.580   0.006  -0.000   0.000   0.003  -6.667
 -0.005   0.001   0.006  -6.600   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.021  -0.070  -0.183  -0.008  -1.707  -0.015   0.047   0.007   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.021   4.626   0.071  -0.044  -0.211  -0.013  -2.690  -0.045   0.029   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.070   0.071   4.465   0.140  -0.044   0.050  -0.046  -2.922  -0.091   0.031   1.040  -0.174   0.006  -0.380   0.002   0.000
 -0.183  -0.044   0.140   4.573   0.017   0.022   0.029  -0.089  -2.654  -0.010   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.008  -0.211  -0.044   0.017   2.550   0.005   0.027   0.029  -0.013  -1.714  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.707  -0.013   0.050   0.022   0.005   2.467   0.009  -0.033   0.107  -0.003   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.015  -2.690  -0.046   0.029   0.027   0.009   2.641   0.030  -0.019   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.047  -0.045  -2.922  -0.089   0.029  -0.033   0.030   3.157   0.059  -0.020  -0.832   0.083  -0.004   0.418  -0.001   0.000
  0.007   0.029  -0.091  -2.654  -0.013   0.107  -0.019   0.059   2.616   0.008  -0.030   0.008   0.001   0.006   0.266   0.000
  0.005   0.039   0.031  -0.010  -1.714  -0.003   0.094  -0.020   0.008   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.030   0.001   2.415  -0.502   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.006  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.256   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.418   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.002  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.181   0.028   0.116   0.035   0.063  -0.114  -0.017  -0.072  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.007   0.035   0.002  -0.019  -0.033   0.004  -0.022  -0.001  -0.004  -0.001   0.002   0.002  -0.001   0.000
  0.116  -0.007   0.185  -0.010   0.065  -0.078   0.004  -0.108   0.006  -0.044   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.035   0.035  -0.010   0.101   0.030  -0.023  -0.022   0.006  -0.059  -0.020  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.063   0.002   0.065   0.030   0.108  -0.043  -0.001  -0.040  -0.019  -0.065   0.008  -0.002  -0.000  -0.002  -0.002   0.000
 -0.114  -0.019  -0.078  -0.023  -0.043   0.067   0.011   0.047   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.004  -0.022  -0.001   0.011   0.014  -0.003   0.014   0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.072   0.004  -0.108   0.006  -0.040   0.047  -0.003   0.057  -0.004   0.026  -0.014  -0.000   0.001   0.005   0.003  -0.000
 -0.021  -0.022   0.006  -0.059  -0.019   0.013   0.014  -0.004   0.030   0.012   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.043  -0.001  -0.044  -0.020  -0.065   0.029   0.000   0.026   0.012   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.000   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.023        -0.172
    CHARGE:  cpu time      0.4027: real time      0.4027
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7926: real time      2.7930
    STRESS:  cpu time      4.6906: real time      4.6910
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1267: real time      0.1268
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35616.63945 35537.62299-42284.69531    -1.79314     0.17434    16.27107
  Hartree 37621.66327 37606.51851-36881.11294    -0.52456     0.07602     0.77904
  E(xc)    -562.86841  -563.23246  -568.88834    -0.01421    -0.00662     0.07613
  Local  -75451.71134-75381.29717 76835.80619     1.91091    -0.35581   -11.71315
  n-local    19.44594    19.64470    19.58565    -0.05319    -0.00852    -0.36343
  augment   623.19197   624.87167   665.72770     0.14452     0.05794     0.05322
  Kinetic  1843.62860  1866.13849  1952.67707     0.37703     0.09947    -4.81744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.88786   -18.61061    10.22268     0.04736     0.03682     0.28544
  in kB     -55.39202   -54.57894    29.97985     0.13890     0.10798     0.83712
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.209E-01 0.350E-02 0.187E+04   -.788E-01 -.257E-01 -.187E+04   0.337E-01 0.156E-01 -.118E+01   0.893E-05 -.373E-04 -.914E-03
   -.469E-01 -.212E-01 0.187E+04   0.786E-01 -.230E-01 -.187E+04   -.199E-01 0.297E-01 -.117E+01   -.106E-04 -.233E-04 -.941E-03
   -.419E-01 -.137E-01 0.187E+04   0.246E-02 0.697E-01 -.187E+04   0.247E-01 -.347E-01 -.123E+01   0.108E-04 0.245E-04 -.880E-03
   -.743E-03 0.110E-01 0.187E+04   -.492E-03 -.210E-01 -.187E+04   0.869E-03 0.676E-02 -.232E+01   -.103E-04 0.351E-04 -.884E-03
   -.943E-01 0.117E+01 0.118E+03   0.807E-01 -.156E+01 -.117E+03   0.264E-01 0.394E+00 0.896E+00   -.498E-04 -.778E-04 -.153E-02
   -.401E+00 -.410E+00 0.118E+03   0.411E+00 0.399E+00 -.118E+03   0.281E-02 0.245E-01 0.979E+00   0.530E-04 -.275E-04 -.157E-02
   -.148E+01 -.406E+00 0.118E+03   0.175E+01 0.591E+00 -.118E+03   -.277E+00 -.202E+00 0.798E+00   0.349E-04 0.749E-04 -.149E-02
   0.126E+01 -.344E+00 0.118E+03   -.162E+01 0.553E+00 -.118E+03   0.361E+00 -.220E+00 0.846E+00   -.551E-04 0.317E-04 -.152E-02
   -.916E+01 0.165E+00 -.148E+04   0.932E+01 -.159E+00 0.148E+04   -.164E+00 -.417E-02 -.224E+01   -.626E-04 -.657E-04 -.875E-03
   0.219E+01 -.145E+01 -.160E+04   -.237E+01 0.136E+01 0.160E+04   0.201E+00 0.844E-01 0.735E+00   0.364E-03 -.281E-04 -.103E-02
   -.626E+00 0.184E+01 -.161E+04   0.553E+00 -.189E+01 0.161E+04   0.274E-01 0.954E-01 0.102E+01   -.139E-04 0.274E-03 -.112E-02
   0.203E+01 -.448E+00 -.161E+04   -.196E+01 0.603E+00 0.161E+04   -.119E+00 -.191E+00 0.103E+01   -.396E-04 -.211E-03 -.987E-03
   0.495E+02 -.164E+00 -.139E+04   -.890E+02 0.287E+00 0.140E+04   0.395E+02 -.117E+00 -.931E+01   0.168E-03 0.115E-04 0.848E-04
   -.752E+02 0.162E+00 -.252E+03   0.828E+02 -.181E+00 0.255E+03   -.753E+01 0.168E-01 -.320E+01   -.109E-04 0.474E-07 0.206E-04
 -----------------------------------------------------------------------------------------------
   -.320E+02 0.102E+00 0.144E+02   -.142E-13 0.458E-14 -.159E-11   0.320E+02 -.102E+00 -.143E+02   0.386E-03 -.185E-04 -.137E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.024201     -0.006632     -0.940369
      4.15779      0.80017      8.00000         0.011789     -0.014499     -0.936050
      2.77186      3.20067      8.00000        -0.014744      0.021462     -0.982506
      5.54372      3.20067      8.00000        -0.000367     -0.003220     -1.574251
      5.54372      1.60033     10.26321         0.012731      0.007633      1.125623
      2.77186      1.60033     10.26321         0.012492      0.013628      0.967156
      6.92965      4.00083     10.26321        -0.001980     -0.016468      1.080229
      4.15779      4.00083     10.26321         0.000218     -0.011038      1.134330
      2.78733      4.80070     12.72061        -0.005502      0.001859      0.040277
      5.55592      4.79934     12.65667         0.021744     -0.002753      0.014145
      1.40381      2.39826     12.66118        -0.046037      0.042025      0.019086
      4.17902      2.40450     12.66255        -0.051218     -0.036334      0.013902
      5.38056      0.00204     14.70074        -0.024282      0.005832      0.011176
      3.51736      4.80093     15.06049         0.109357     -0.001494      0.027253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000122      0.000004     -0.000055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26092444 eV

  energy  without entropy=      -80.23542332  energy(sigma->0) =      -80.24817388
 d Force = 0.8758525E-03[ 0.167E-03, 0.158E-02]  d Energy = 0.9062626E-03-0.304E-04
 d Force = 0.2073626E+02[ 0.207E+02, 0.208E+02]  d Ewald  = 0.2073626E+02-0.281E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0536: real time      3.0545


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2997: real time      0.2997
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3436: real time      0.3436
     LOOP+:  cpu time    109.2636: real time    109.2870


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.9167: real time      2.9170
     EDDAV:  cpu time      2.3140: real time      2.3144
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3355: real time      0.3356
    MIXING:  cpu time      0.1015: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time      5.7581: real time      5.7590

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3813879E-03  (-0.9426903E-02)
 number of electron     127.0000015 magnetization       1.1625447
 augmentation part       37.9333336 magnetization       0.6067221

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025052 electrons x Angstroem
 Tr[quadrupol]      -638.468387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.310678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71447E-02    rms(broyden)= 0.71388E-02
  rms(prec ) = 0.75067E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81188509
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.08782557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.03131663
  PAW double counting   =     11058.09453006   -10751.94623737
  entropy T*S    EENTRO =        -0.02546733
  eigenvalues    EBANDS =      -440.75583367
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26130590 eV

  energy without entropy =      -80.23583856  energy(sigma->0) =      -80.24857223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.9075: real time      2.9080
     EDDAV:  cpu time      2.3493: real time      2.3496
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1025: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.7934: real time      5.7945

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.5434760E-04  (-0.1220808E-03)
 number of electron     127.0000015 magnetization       1.1624547
 augmentation part       37.9317152 magnetization       0.6036275

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024611 electrons x Angstroem
 Tr[quadrupol]      -638.471748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000100 eV
 added-field ion interaction         -0.305209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55966E-02    rms(broyden)= 0.55946E-02
  rms(prec ) = 0.57982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.5756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81735688
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.10222983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02597132
  PAW double counting   =     11057.12983134   -10750.97438421
  entropy T*S    EENTRO =        -0.02547520
  eigenvalues    EBANDS =      -440.74875681
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26136024 eV

  energy without entropy =      -80.23588504  energy(sigma->0) =      -80.24862264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.9053: real time      2.9058
     EDDAV:  cpu time      2.3831: real time      2.3834
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3318
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8349: real time      5.8360

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.7547700E-05  (-0.1077049E-04)
 number of electron     127.0000015 magnetization       1.1618459
 augmentation part       37.9325380 magnetization       0.6060137

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024818 electrons x Angstroem
 Tr[quadrupol]      -638.471246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40974E-02    rms(broyden)= 0.40973E-02
  rms(prec ) = 0.42328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  1.0035  0.4139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81479376
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.09521528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02677949
  PAW double counting   =     11056.71893769   -10750.56329669
  entropy T*S    EENTRO =        -0.02537477
  eigenvalues    EBANDS =      -440.75430316
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26135270 eV

  energy without entropy =      -80.23597793  energy(sigma->0) =      -80.24866531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9027: real time      2.9032
     EDDAV:  cpu time      2.4348: real time      2.4351
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3331
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.8864: real time      5.8875

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.2209318E-04  (-0.2017854E-05)
 number of electron     127.0000015 magnetization       1.1612436
 augmentation part       37.9328554 magnetization       0.6026548

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024973 electrons x Angstroem
 Tr[quadrupol]      -638.469892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -0.309693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30732E-02    rms(broyden)= 0.30731E-02
  rms(prec ) = 0.32242E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0108
  1.9746  0.7391  0.3186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81287026
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.06666446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02754725
  PAW double counting   =     11056.35615471   -10750.19946519
  entropy T*S    EENTRO =        -0.02550633
  eigenvalues    EBANDS =      -440.78259313
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26133060 eV

  energy without entropy =      -80.23582427  energy(sigma->0) =      -80.24857744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.8983: real time      2.8989
     EDDAV:  cpu time      2.3437: real time      2.3447
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3311: real time      0.3312
    MIXING:  cpu time      0.1059: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time      5.7902: real time      5.7917

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.8189498E-05  (-0.2237549E-05)
 number of electron     127.0000015 magnetization       1.1609539
 augmentation part       37.9327213 magnetization       0.6041240

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024635 electrons x Angstroem
 Tr[quadrupol]      -638.471255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000101 eV
 added-field ion interaction         -0.305511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12336E-02    rms(broyden)= 0.12335E-02
  rms(prec ) = 0.15192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9860
  2.3043  0.7162  0.6076  0.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81705532
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.10324902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02774513
  PAW double counting   =     11055.88316316   -10749.72384985
  entropy T*S    EENTRO =        -0.02543928
  eigenvalues    EBANDS =      -440.75307416
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26132241 eV

  energy without entropy =      -80.23588313  energy(sigma->0) =      -80.24860277


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1105
    SETDIJ:  cpu time      2.8976: real time      2.8980
     EDDAV:  cpu time      2.2349: real time      2.2353
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3526: real time      0.3526
    MIXING:  cpu time      0.1066: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time      5.7028: real time      5.7038

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1732697E-05  (-0.9702304E-06)
 number of electron     127.0000015 magnetization       1.1608117
 augmentation part       37.9325892 magnetization       0.6035628

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025227 electrons x Angstroem
 Tr[quadrupol]      -638.470989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000105 eV
 added-field ion interaction         -0.312852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15182E-02    rms(broyden)= 0.15181E-02
  rms(prec ) = 0.21177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8705
  2.4477  0.6693  0.6693  0.3150  0.2511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80970972
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.10305534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02772457
  PAW double counting   =     11055.78480081   -10749.62493879
  entropy T*S    EENTRO =        -0.02541753
  eigenvalues    EBANDS =      -440.74647386
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26132415 eV

  energy without entropy =      -80.23590661  energy(sigma->0) =      -80.24861538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1195: real time      0.1196
    SETDIJ:  cpu time      2.9060: real time      2.9065
     EDDAV:  cpu time      1.9261: real time      1.9264
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3331
    MIXING:  cpu time      0.1083: real time      0.1084
    --------------------------------------------
      LOOP:  cpu time      5.3938: real time      5.3948

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1189655E-05  (-0.4441761E-06)
 number of electron     127.0000015 magnetization       1.1606707
 augmentation part       37.9327158 magnetization       0.6035065

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024797 electrons x Angstroem
 Tr[quadrupol]      -638.470903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52110E-03    rms(broyden)= 0.52107E-03
  rms(prec ) = 0.64055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8221
  2.4326  0.7333  0.7333  0.5377  0.3082  0.1877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81504385
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.09482678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02768672
  PAW double counting   =     11055.73676725   -10749.57675741
  entropy T*S    EENTRO =        -0.02545464
  eigenvalues    EBANDS =      -440.76010821
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26132296 eV

  energy without entropy =      -80.23586831  energy(sigma->0) =      -80.24859564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1141
    SETDIJ:  cpu time      2.9039: real time      2.9043
     EDDAV:  cpu time      1.8561: real time      1.8563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3319
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      5.3059: real time      5.3068

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4658403E-05  (-0.5936756E-07)
 number of electron     127.0000015 magnetization       1.1604942
 augmentation part       37.9326968 magnetization       0.6033739

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024884 electrons x Angstroem
 Tr[quadrupol]      -638.470861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -0.308595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28047E-03    rms(broyden)= 0.28047E-03
  rms(prec ) = 0.29432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.4042  0.8701  0.8701  0.6298  0.4041  0.3105  0.1846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81396919
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.09463505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02770240
  PAW double counting   =     11055.73690791   -10749.57690816
  entropy T*S    EENTRO =        -0.02544245
  eigenvalues    EBANDS =      -440.75924773
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26132761 eV

  energy without entropy =      -80.23588517  energy(sigma->0) =      -80.24860639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9040: real time      2.9046
     EDDAV:  cpu time      1.9000: real time      1.9003
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3334
    MIXING:  cpu time      0.1106: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time      5.3597: real time      5.3607

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.5872840E-05  (-0.2571851E-07)
 number of electron     127.0000015 magnetization       1.1602146
 augmentation part       37.9326941 magnetization       0.6031625

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024870 electrons x Angstroem
 Tr[quadrupol]      -638.470884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.308421 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20654E-03    rms(broyden)= 0.20654E-03
  rms(prec ) = 0.21433E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8785
  2.3485  1.2588  1.2588  0.7056  0.5968  0.3113  0.3637  0.1848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81414326
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.09568809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02772964
  PAW double counting   =     11055.73804030   -10749.57806690
  entropy T*S    EENTRO =        -0.02544170
  eigenvalues    EBANDS =      -440.75837627
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26133349 eV

  energy without entropy =      -80.23589179  energy(sigma->0) =      -80.24861264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1108
    SETDIJ:  cpu time      2.9057: real time      2.9061
     EDDAV:  cpu time      1.9094: real time      1.9096
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1119: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time      5.3708: real time      5.3717

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.7888062E-05  (-0.1273883E-07)
 number of electron     127.0000015 magnetization       1.1599811
 augmentation part       37.9326836 magnetization       0.6030121

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024847 electrons x Angstroem
 Tr[quadrupol]      -638.471014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.308134 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14173E-03    rms(broyden)= 0.14173E-03
  rms(prec ) = 0.15305E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8845
  2.4177  1.3710  1.3710  0.7253  0.7253  0.5043  0.3095  0.3511  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81443001
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.09959729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02773296
  PAW double counting   =     11055.73367454   -10749.57370028
  entropy T*S    EENTRO =        -0.02544030
  eigenvalues    EBANDS =      -440.75476729
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26134137 eV

  energy without entropy =      -80.23590108  energy(sigma->0) =      -80.24862123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9095: real time      2.9105
     EDDAV:  cpu time      1.9018: real time      1.9020
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3493: real time      0.3494
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      5.3920: real time      5.3935

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5136855E-05  (-0.4259865E-08)
 number of electron     127.0000015 magnetization       1.1597039
 augmentation part       37.9326808 magnetization       0.6027431

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024844 electrons x Angstroem
 Tr[quadrupol]      -638.471116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.308096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97931E-04    rms(broyden)= 0.97929E-04
  rms(prec ) = 0.10176E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9133
  2.5541  1.6657  1.2545  0.9839  0.7335  0.6151  0.4863  0.1851  0.3095  0.3456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81446827
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.10246611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02772801
  PAW double counting   =     11055.72576057   -10749.56576963
  entropy T*S    EENTRO =        -0.02543993
  eigenvalues    EBANDS =      -440.75195397
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26134651 eV

  energy without entropy =      -80.23590658  energy(sigma->0) =      -80.24862655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1142
    SETDIJ:  cpu time      2.9062: real time      2.9067
     EDDAV:  cpu time      1.9079: real time      1.9082
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3368: real time      0.3368
    MIXING:  cpu time      0.1157: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time      5.3815: real time      5.3824

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5714894E-05  (-0.1952104E-08)
 number of electron     127.0000015 magnetization       1.1593622
 augmentation part       37.9326770 magnetization       0.6024310

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024837 electrons x Angstroem
 Tr[quadrupol]      -638.471237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.308012 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76909E-04    rms(broyden)= 0.76909E-04
  rms(prec ) = 0.78198E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9813
  2.9694  2.1602  1.2085  1.2085  0.7136  0.7136  0.5550  0.1851  0.4274  0.3095
  0.3431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81455269
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.10599424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02774289
  PAW double counting   =     11055.72151408   -10749.56152553
  entropy T*S    EENTRO =        -0.02543925
  eigenvalues    EBANDS =      -440.74852914
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26135223 eV

  energy without entropy =      -80.23591298  energy(sigma->0) =      -80.24863260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9148: real time      2.9152
     EDDAV:  cpu time      1.9159: real time      1.9163
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3587: real time      0.3588
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      5.4203: real time      5.4212

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.6285329E-05  (-0.1566411E-08)
 number of electron     127.0000015 magnetization       1.1589672
 augmentation part       37.9326768 magnetization       0.6021010

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024825 electrons x Angstroem
 Tr[quadrupol]      -638.471365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63112E-04    rms(broyden)= 0.63112E-04
  rms(prec ) = 0.64453E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1031
  4.0254  2.4037  1.4143  1.4143  0.7488  0.7373  0.7373  0.5189  0.1851  0.3096
  0.3409  0.4013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81470446
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.10966327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02776860
  PAW double counting   =     11055.72045546   -10749.56048542
  entropy T*S    EENTRO =        -0.02543805
  eigenvalues    EBANDS =      -440.74502657
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26135851 eV

  energy without entropy =      -80.23592046  energy(sigma->0) =      -80.24863949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1162: real time      0.1163
    SETDIJ:  cpu time      2.9159: real time      2.9167
     EDDAV:  cpu time      1.9441: real time      1.9446
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3589: real time      0.3589
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      5.4585: real time      5.4598

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5672904E-05  (-0.1790180E-08)
 number of electron     127.0000015 magnetization       1.1587288
 augmentation part       37.9326768 magnetization       0.6019157

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024806 electrons x Angstroem
 Tr[quadrupol]      -638.471499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48944E-04    rms(broyden)= 0.48944E-04
  rms(prec ) = 0.51637E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2096
  5.6966  2.4589  1.4610  1.4610  1.0386  0.7146  0.7146  0.5368  0.1851  0.4408
  0.3095  0.3397  0.3675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81493164
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.11291909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02778183
  PAW double counting   =     11055.72185056   -10749.56189747
  entropy T*S    EENTRO =        -0.02543802
  eigenvalues    EBANDS =      -440.74199991
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26136418 eV

  energy without entropy =      -80.23592616  energy(sigma->0) =      -80.24864517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.9127: real time      2.9135
     EDDAV:  cpu time      1.9245: real time      1.9250
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3331
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      5.4047: real time      5.4062

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2394110E-05  (-0.1089850E-08)
 number of electron     127.0000015 magnetization       1.1586278
 augmentation part       37.9326779 magnetization       0.6018415

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024797 electrons x Angstroem
 Tr[quadrupol]      -638.471573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22985E-04    rms(broyden)= 0.22985E-04
  rms(prec ) = 0.25716E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3143
  7.3014  2.4670  1.9440  1.1936  1.1936  0.7566  0.7566  0.6686  0.5275  0.1851
  0.4114  0.3096  0.3408  0.3451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81504566
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.11444010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02778251
  PAW double counting   =     11055.72161890   -10749.56166596
  entropy T*S    EENTRO =        -0.02543770
  eigenvalues    EBANDS =      -440.74059616
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26136658 eV

  energy without entropy =      -80.23592888  energy(sigma->0) =      -80.24864773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9091: real time      2.9098
     EDDAV:  cpu time      1.9021: real time      1.9030
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9229: real time      4.9246

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6391128E-06  (-0.3881125E-09)
 number of electron     127.0000015 magnetization       1.1586278
 augmentation part       37.9326779 magnetization       0.6018415

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024795 electrons x Angstroem
 Tr[quadrupol]      -638.471600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307488 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81507689
  Ewald energy   TEWEN  =     28858.39835344
  -Hartree energ DENC   =    -38336.11481179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02777832
  PAW double counting   =     11055.72135141   -10749.56139256
  entropy T*S    EENTRO =        -0.02543744
  eigenvalues    EBANDS =      -440.74025832
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26136722 eV

  energy without entropy =      -80.23592977  energy(sigma->0) =      -80.24864850


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7272       2 -73.7220       3 -73.7292       4 -73.7536       5 -74.1068
       6 -73.9271       7 -74.1003       8 -74.1035       9 -74.6301      10 -73.6209
      11 -73.6114      12 -73.6141      13 -75.2026      14 -38.9674
 
 
 
 E-fermi :   0.0841     XC(G=0):  -5.6354     alpha+bet : -5.6936

 val. band max:        0.0625842730   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0843600831   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0217758101
 Fermi energy:         0.0840696708

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8496      1.00000
      2      -9.1643      1.00000
      3      -7.5810      1.00000
      4      -7.0619      1.00000
      5      -6.8165      1.00000
      6      -6.5787      1.00000
      7      -6.5640      1.00000
      8      -6.4849      1.00000
      9      -6.3457      1.00000
     10      -6.3422      1.00000
     11      -6.2917      1.00000
     12      -5.9067      1.00000
     13      -5.9023      1.00000
     14      -5.8333      1.00000
     15      -5.7651      1.00000
     16      -5.7510      1.00000
     17      -5.6605      1.00000
     18      -4.6379      1.00000
     19      -4.5398      1.00000
     20      -4.1176      1.00000
     21      -3.9944      1.00000
     22      -3.9511      1.00000
     23      -3.8756      1.00000
     24      -3.7587      1.00000
     25      -3.6242      1.00000
     26      -3.6224      1.00000
     27      -3.5288      1.00000
     28      -3.3104      1.00000
     29      -3.3061      1.00000
     30      -3.1842      1.00000
     31      -3.1831      1.00000
     32      -2.9672      1.00000
     33      -2.9178      1.00000
     34      -2.8599      1.00000
     35      -2.8365      1.00000
     36      -2.4149      1.00000
     37      -2.2475      1.00000
     38      -2.2092      1.00000
     39      -1.8941      1.00000
     40      -1.5465      1.00000
     41      -1.4348      1.00000
     42      -1.3979      1.00000
     43      -1.3852      1.00000
     44      -1.3352      1.00000
     45      -1.3283      1.00000
     46      -1.3021      1.00000
     47      -0.9215      1.00000
     48      -0.7547      1.00000
     49      -0.6752      1.00000
     50      -0.6018      1.00000
     51      -0.3558      1.00000
     52      -0.3203      1.00000
     53      -0.2450      1.00000
     54      -0.1893      1.00000
     55      -0.1786      1.00000
     56      -0.0998      1.00000
     57      -0.0880      1.00000
     58       0.0540      0.80236
     59       0.0844      0.49672
     60       0.0861      0.47707
     61       0.2356      0.00001
     62       0.2697      0.00000
     63       0.2735      0.00000
     64       0.4001      0.00000
     65       0.4013      0.00000
     66       0.4016      0.00000
     67       0.4856      0.00000
     68       0.9950      0.00000
     69       1.1517      0.00000
     70       1.2878      0.00000
     71       1.6308      0.00000
     72       2.7199      0.00000
     73       2.7738      0.00000
     74       2.7952      0.00000
     75       2.8047      0.00000
     76       2.8257      0.00000
     77       2.8715      0.00000
     78       5.2408      0.00000
     79       5.6530      0.00000
     80       5.8570      0.00000
     81       5.8986      0.00000
     82       5.9591      0.00000
     83       6.0834      0.00000
     84       6.1162      0.00000
     85       6.4336      0.00000
     86       6.4617      0.00000
     87       6.8278      0.00000
     88       6.8703      0.00000
     89       7.7684      0.00000
     90       7.9583      0.00000
     91       8.5554      0.00000
     92       9.1848      0.00000
     93       9.4515      0.00000
     94       9.8182      0.00000
     95      10.1791      0.00000
     96      10.6301      0.00000
     97      10.7997      0.00000
     98      10.9147      0.00000
     99      11.0449      0.00000
    100      11.0598      0.00000
    101      11.1037      0.00000
    102      11.1458      0.00000
    103      11.2427      0.00000
    104      11.4766      0.00000
    105      11.9798      0.00000
    106      12.0492      0.00000
    107      12.1019      0.00000
    108      12.2271      0.00000
    109      12.4526      0.00000
    110      12.4725      0.00000
    111      12.5457      0.00000
    112      12.7729      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8481      1.00000
      2      -7.4103      1.00000
      3      -7.3124      1.00000
      4      -6.7076      1.00000
      5      -6.0730      1.00000
      6      -6.0065      1.00000
      7      -5.7021      1.00000
      8      -5.6328      1.00000
      9      -5.5155      1.00000
     10      -5.5104      1.00000
     11      -5.3638      1.00000
     12      -5.3253      1.00000
     13      -5.0435      1.00000
     14      -5.0011      1.00000
     15      -4.8162      1.00000
     16      -4.7096      1.00000
     17      -4.6402      1.00000
     18      -4.6177      1.00000
     19      -4.3926      1.00000
     20      -4.3027      1.00000
     21      -4.2156      1.00000
     22      -4.1665      1.00000
     23      -4.1365      1.00000
     24      -4.1047      1.00000
     25      -3.9379      1.00000
     26      -3.7155      1.00000
     27      -3.6074      1.00000
     28      -3.5829      1.00000
     29      -3.4706      1.00000
     30      -3.3623      1.00000
     31      -3.3333      1.00000
     32      -3.2933      1.00000
     33      -3.1750      1.00000
     34      -3.0445      1.00000
     35      -3.0062      1.00000
     36      -2.9678      1.00000
     37      -2.9313      1.00000
     38      -2.9000      1.00000
     39      -2.8232      1.00000
     40      -2.6524      1.00000
     41      -2.6100      1.00000
     42      -2.5167      1.00000
     43      -2.4302      1.00000
     44      -2.1730      1.00000
     45      -2.1482      1.00000
     46      -2.0616      1.00000
     47      -1.8403      1.00000
     48      -1.8281      1.00000
     49      -1.7431      1.00000
     50      -1.7256      1.00000
     51      -1.6216      1.00000
     52      -1.5776      1.00000
     53      -1.5288      1.00000
     54      -1.4498      1.00000
     55      -1.4472      1.00000
     56      -1.2876      1.00000
     57      -0.9058      1.00000
     58      -0.8650      1.00000
     59      -0.8101      1.00000
     60      -0.7267      1.00000
     61      -0.5158      1.00000
     62      -0.4517      1.00000
     63      -0.2008      1.00000
     64      -0.1219      1.00000
     65      -0.0336      0.99956
     66       0.0479      0.84663
     67       0.1411      0.05349
     68       0.5109      0.00000
     69       1.5369      0.00000
     70       2.0538      0.00000
     71       2.1390      0.00000
     72       2.2074      0.00000
     73       3.0210      0.00000
     74       3.0426      0.00000
     75       4.5834      0.00000
     76       4.7047      0.00000
     77       4.8453      0.00000
     78       5.4575      0.00000
     79       6.3600      0.00000
     80       6.8375      0.00000
     81       7.2913      0.00000
     82       7.4390      0.00000
     83       7.5208      0.00000
     84       7.5615      0.00000
     85       7.7935      0.00000
     86       7.9075      0.00000
     87       7.9964      0.00000
     88       8.0204      0.00000
     89       8.2994      0.00000
     90       8.5852      0.00000
     91       9.1756      0.00000
     92       9.4250      0.00000
     93       9.4541      0.00000
     94       9.6318      0.00000
     95       9.7076      0.00000
     96       9.8481      0.00000
     97       9.9824      0.00000
     98      10.0711      0.00000
     99      10.4995      0.00000
    100      10.6771      0.00000
    101      10.9446      0.00000
    102      11.0784      0.00000
    103      11.4671      0.00000
    104      11.5434      0.00000
    105      11.8723      0.00000
    106      12.1179      0.00000
    107      12.2692      0.00000
    108      12.5408      0.00000
    109      12.5639      0.00000
    110      12.6998      0.00000
    111      12.7953      0.00000
    112      12.8867      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8481      1.00000
      2      -7.4196      1.00000
      3      -7.3164      1.00000
      4      -6.6858      1.00000
      5      -6.0661      1.00000
      6      -6.0445      1.00000
      7      -5.6860      1.00000
      8      -5.6122      1.00000
      9      -5.5226      1.00000
     10      -5.4959      1.00000
     11      -5.3686      1.00000
     12      -5.3216      1.00000
     13      -5.0554      1.00000
     14      -5.0001      1.00000
     15      -4.8978      1.00000
     16      -4.7226      1.00000
     17      -4.6341      1.00000
     18      -4.6033      1.00000
     19      -4.4213      1.00000
     20      -4.3206      1.00000
     21      -4.2025      1.00000
     22      -4.1708      1.00000
     23      -4.1213      1.00000
     24      -4.0838      1.00000
     25      -3.8537      1.00000
     26      -3.6993      1.00000
     27      -3.6286      1.00000
     28      -3.5769      1.00000
     29      -3.4611      1.00000
     30      -3.3544      1.00000
     31      -3.3178      1.00000
     32      -3.2942      1.00000
     33      -3.1725      1.00000
     34      -3.0381      1.00000
     35      -3.0055      1.00000
     36      -2.9647      1.00000
     37      -2.9331      1.00000
     38      -2.8936      1.00000
     39      -2.7961      1.00000
     40      -2.6486      1.00000
     41      -2.6219      1.00000
     42      -2.5230      1.00000
     43      -2.5138      1.00000
     44      -2.1677      1.00000
     45      -2.1482      1.00000
     46      -2.0596      1.00000
     47      -1.8447      1.00000
     48      -1.8114      1.00000
     49      -1.7393      1.00000
     50      -1.7265      1.00000
     51      -1.6199      1.00000
     52      -1.5822      1.00000
     53      -1.5264      1.00000
     54      -1.4501      1.00000
     55      -1.4470      1.00000
     56      -1.2826      1.00000
     57      -0.9116      1.00000
     58      -0.8552      1.00000
     59      -0.8144      1.00000
     60      -0.7242      1.00000
     61      -0.5256      1.00000
     62      -0.4461      1.00000
     63      -0.2012      1.00000
     64      -0.1233      1.00000
     65      -0.0282      0.99925
     66       0.0547      0.79671
     67       0.1382      0.06298
     68       0.4875      0.00000
     69       1.5312      0.00000
     70       2.0524      0.00000
     71       2.1378      0.00000
     72       2.1979      0.00000
     73       3.0227      0.00000
     74       3.0443      0.00000
     75       4.5321      0.00000
     76       4.7248      0.00000
     77       4.8461      0.00000
     78       5.4819      0.00000
     79       6.3733      0.00000
     80       6.8388      0.00000
     81       7.2902      0.00000
     82       7.4399      0.00000
     83       7.4947      0.00000
     84       7.5641      0.00000
     85       7.7851      0.00000
     86       7.9417      0.00000
     87       7.9906      0.00000
     88       8.0206      0.00000
     89       8.3440      0.00000
     90       8.5182      0.00000
     91       9.1361      0.00000
     92       9.3999      0.00000
     93       9.5292      0.00000
     94       9.6600      0.00000
     95       9.7217      0.00000
     96       9.8850      0.00000
     97      10.0075      0.00000
     98      10.0454      0.00000
     99      10.4515      0.00000
    100      10.6354      0.00000
    101      10.9433      0.00000
    102      11.0621      0.00000
    103      11.3808      0.00000
    104      11.6213      0.00000
    105      11.9293      0.00000
    106      12.1531      0.00000
    107      12.3023      0.00000
    108      12.4878      0.00000
    109      12.6906      0.00000
    110      12.7138      0.00000
    111      12.7561      0.00000
    112      12.8459      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8483      1.00000
      2      -7.4197      1.00000
      3      -7.3108      1.00000
      4      -6.6912      1.00000
      5      -6.0700      1.00000
      6      -6.0363      1.00000
      7      -5.6984      1.00000
      8      -5.6265      1.00000
      9      -5.5159      1.00000
     10      -5.4980      1.00000
     11      -5.3793      1.00000
     12      -5.2874      1.00000
     13      -5.0461      1.00000
     14      -4.9942      1.00000
     15      -4.8633      1.00000
     16      -4.7305      1.00000
     17      -4.6416      1.00000
     18      -4.5941      1.00000
     19      -4.4123      1.00000
     20      -4.2548      1.00000
     21      -4.2329      1.00000
     22      -4.1689      1.00000
     23      -4.1145      1.00000
     24      -4.0223      1.00000
     25      -3.9596      1.00000
     26      -3.7843      1.00000
     27      -3.5916      1.00000
     28      -3.5614      1.00000
     29      -3.4558      1.00000
     30      -3.3570      1.00000
     31      -3.3241      1.00000
     32      -3.2914      1.00000
     33      -3.1662      1.00000
     34      -3.0373      1.00000
     35      -3.0123      1.00000
     36      -2.9834      1.00000
     37      -2.9334      1.00000
     38      -2.9016      1.00000
     39      -2.7886      1.00000
     40      -2.6545      1.00000
     41      -2.6401      1.00000
     42      -2.5664      1.00000
     43      -2.5164      1.00000
     44      -2.2016      1.00000
     45      -2.1594      1.00000
     46      -2.1353      1.00000
     47      -1.8407      1.00000
     48      -1.8063      1.00000
     49      -1.7439      1.00000
     50      -1.7269      1.00000
     51      -1.6157      1.00000
     52      -1.5771      1.00000
     53      -1.4500      1.00000
     54      -1.4471      1.00000
     55      -1.4151      1.00000
     56      -1.0448      1.00000
     57      -1.0385      1.00000
     58      -0.8888      1.00000
     59      -0.8331      1.00000
     60      -0.8046      1.00000
     61      -0.4908      1.00000
     62      -0.3566      1.00000
     63      -0.2008      1.00000
     64      -0.1619      1.00000
     65      -0.0322      0.99950
     66       0.0626      0.72831
     67       0.1407      0.05452
     68       0.4949      0.00000
     69       1.5667      0.00000
     70       2.0435      0.00000
     71       2.1214      0.00000
     72       2.1677      0.00000
     73       2.9885      0.00000
     74       3.0553      0.00000
     75       4.5398      0.00000
     76       4.6551      0.00000
     77       4.8492      0.00000
     78       5.4530      0.00000
     79       6.4508      0.00000
     80       6.7446      0.00000
     81       7.4091      0.00000
     82       7.4307      0.00000
     83       7.4619      0.00000
     84       7.5101      0.00000
     85       7.7185      0.00000
     86       7.9224      0.00000
     87       7.9930      0.00000
     88       8.0334      0.00000
     89       8.3384      0.00000
     90       8.6738      0.00000
     91       9.1573      0.00000
     92       9.3818      0.00000
     93       9.5610      0.00000
     94       9.7054      0.00000
     95       9.7654      0.00000
     96       9.7957      0.00000
     97       9.9883      0.00000
     98      10.2057      0.00000
     99      10.4948      0.00000
    100      10.6888      0.00000
    101      11.0202      0.00000
    102      11.1711      0.00000
    103      11.4563      0.00000
    104      11.6678      0.00000
    105      11.8790      0.00000
    106      12.0919      0.00000
    107      12.3841      0.00000
    108      12.4220      0.00000
    109      12.6000      0.00000
    110      12.7013      0.00000
    111      12.8279      0.00000
    112      12.8731      0.00000
 Fermi energy:         0.0840696708

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8371      1.00000
      2      -9.1478      1.00000
      3      -7.5738      1.00000
      4      -7.0158      1.00000
      5      -6.7862      1.00000
      6      -6.4979      1.00000
      7      -6.4731      1.00000
      8      -6.4136      1.00000
      9      -6.3129      1.00000
     10      -6.3096      1.00000
     11      -6.2536      1.00000
     12      -5.8883      1.00000
     13      -5.8844      1.00000
     14      -5.8157      1.00000
     15      -5.7073      1.00000
     16      -5.6926      1.00000
     17      -5.6029      1.00000
     18      -4.6131      1.00000
     19      -4.5190      1.00000
     20      -4.0931      1.00000
     21      -3.9458      1.00000
     22      -3.8881      1.00000
     23      -3.8071      1.00000
     24      -3.6846      1.00000
     25      -3.4993      1.00000
     26      -3.4988      1.00000
     27      -3.4636      1.00000
     28      -3.2575      1.00000
     29      -3.2512      1.00000
     30      -3.1569      1.00000
     31      -3.1555      1.00000
     32      -2.9436      1.00000
     33      -2.8503      1.00000
     34      -2.7872      1.00000
     35      -2.7815      1.00000
     36      -2.3786      1.00000
     37      -2.2242      1.00000
     38      -2.1841      1.00000
     39      -1.8236      1.00000
     40      -1.5143      1.00000
     41      -1.3884      1.00000
     42      -1.3272      1.00000
     43      -1.3143      1.00000
     44      -1.3058      1.00000
     45      -1.2561      1.00000
     46      -1.2280      1.00000
     47      -0.8773      1.00000
     48      -0.7230      1.00000
     49      -0.6456      1.00000
     50      -0.5558      1.00000
     51      -0.2866      1.00000
     52      -0.2544      1.00000
     53      -0.1898      1.00000
     54      -0.1403      1.00000
     55      -0.1287      1.00000
     56      -0.0346      0.99961
     57      -0.0214      0.99857
     58       0.2132      0.00013
     59       0.2233      0.00004
     60       0.2266      0.00003
     61       0.2850      0.00000
     62       0.3072      0.00000
     63       0.3114      0.00000
     64       0.4444      0.00000
     65       0.4818      0.00000
     66       0.4851      0.00000
     67       0.5095      0.00000
     68       1.0128      0.00000
     69       1.1592      0.00000
     70       1.2980      0.00000
     71       1.6470      0.00000
     72       2.7554      0.00000
     73       2.8107      0.00000
     74       2.8374      0.00000
     75       2.8468      0.00000
     76       2.8838      0.00000
     77       2.9117      0.00000
     78       5.2387      0.00000
     79       5.6572      0.00000
     80       5.8793      0.00000
     81       5.9263      0.00000
     82       6.0195      0.00000
     83       6.1095      0.00000
     84       6.1414      0.00000
     85       6.4078      0.00000
     86       6.5080      0.00000
     87       6.8767      0.00000
     88       6.9214      0.00000
     89       7.7966      0.00000
     90       7.9520      0.00000
     91       8.5592      0.00000
     92       9.1953      0.00000
     93       9.4640      0.00000
     94       9.8298      0.00000
     95      10.2045      0.00000
     96      10.6496      0.00000
     97      10.8139      0.00000
     98      10.9181      0.00000
     99      11.0511      0.00000
    100      11.0660      0.00000
    101      11.1094      0.00000
    102      11.1480      0.00000
    103      11.2401      0.00000
    104      11.4779      0.00000
    105      11.9775      0.00000
    106      12.0377      0.00000
    107      12.0916      0.00000
    108      12.2087      0.00000
    109      12.4392      0.00000
    110      12.4538      0.00000
    111      12.5260      0.00000
    112      12.7505      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8357      1.00000
      2      -7.3908      1.00000
      3      -7.2898      1.00000
      4      -6.6958      1.00000
      5      -6.0531      1.00000
      6      -5.9810      1.00000
      7      -5.6537      1.00000
      8      -5.5651      1.00000
      9      -5.4788      1.00000
     10      -5.4638      1.00000
     11      -5.3186      1.00000
     12      -5.2790      1.00000
     13      -4.9569      1.00000
     14      -4.8943      1.00000
     15      -4.7595      1.00000
     16      -4.6669      1.00000
     17      -4.6000      1.00000
     18      -4.5783      1.00000
     19      -4.3545      1.00000
     20      -4.2735      1.00000
     21      -4.1449      1.00000
     22      -4.1100      1.00000
     23      -4.0707      1.00000
     24      -4.0508      1.00000
     25      -3.8713      1.00000
     26      -3.6650      1.00000
     27      -3.5743      1.00000
     28      -3.5330      1.00000
     29      -3.4316      1.00000
     30      -3.3155      1.00000
     31      -3.3007      1.00000
     32      -3.2404      1.00000
     33      -3.1472      1.00000
     34      -3.0023      1.00000
     35      -2.9702      1.00000
     36      -2.9256      1.00000
     37      -2.8944      1.00000
     38      -2.8640      1.00000
     39      -2.7748      1.00000
     40      -2.6075      1.00000
     41      -2.5413      1.00000
     42      -2.4377      1.00000
     43      -2.4012      1.00000
     44      -2.0864      1.00000
     45      -2.0363      1.00000
     46      -1.9833      1.00000
     47      -1.8011      1.00000
     48      -1.7768      1.00000
     49      -1.7154      1.00000
     50      -1.6624      1.00000
     51      -1.5829      1.00000
     52      -1.5219      1.00000
     53      -1.4942      1.00000
     54      -1.3989      1.00000
     55      -1.3814      1.00000
     56      -1.2264      1.00000
     57      -0.8483      1.00000
     58      -0.7764      1.00000
     59      -0.7627      1.00000
     60      -0.6655      1.00000
     61      -0.4684      1.00000
     62      -0.3880      1.00000
     63      -0.1474      1.00000
     64      -0.0662      0.99999
     65       0.0372      0.90765
     66       0.1722      0.00632
     67       0.2318      0.00001
     68       0.5672      0.00000
     69       1.5872      0.00000
     70       2.1269      0.00000
     71       2.2016      0.00000
     72       2.2603      0.00000
     73       3.0478      0.00000
     74       3.0767      0.00000
     75       4.6055      0.00000
     76       4.7363      0.00000
     77       4.8826      0.00000
     78       5.4916      0.00000
     79       6.3681      0.00000
     80       6.8392      0.00000
     81       7.2936      0.00000
     82       7.4756      0.00000
     83       7.5511      0.00000
     84       7.5722      0.00000
     85       7.7639      0.00000
     86       7.8787      0.00000
     87       8.0098      0.00000
     88       8.0422      0.00000
     89       8.3227      0.00000
     90       8.6032      0.00000
     91       9.1809      0.00000
     92       9.4288      0.00000
     93       9.4663      0.00000
     94       9.6263      0.00000
     95       9.7153      0.00000
     96       9.8504      0.00000
     97       9.9801      0.00000
     98      10.0701      0.00000
     99      10.5051      0.00000
    100      10.6818      0.00000
    101      10.9140      0.00000
    102      11.0454      0.00000
    103      11.4723      0.00000
    104      11.5529      0.00000
    105      11.8726      0.00000
    106      12.1272      0.00000
    107      12.2751      0.00000
    108      12.5340      0.00000
    109      12.5652      0.00000
    110      12.6961      0.00000
    111      12.7963      0.00000
    112      12.8971      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8357      1.00000
      2      -7.3995      1.00000
      3      -7.2939      1.00000
      4      -6.6743      1.00000
      5      -6.0468      1.00000
      6      -6.0176      1.00000
      7      -5.6325      1.00000
      8      -5.5501      1.00000
      9      -5.4837      1.00000
     10      -5.4499      1.00000
     11      -5.3218      1.00000
     12      -5.2749      1.00000
     13      -4.9781      1.00000
     14      -4.8941      1.00000
     15      -4.8384      1.00000
     16      -4.6793      1.00000
     17      -4.5973      1.00000
     18      -4.5640      1.00000
     19      -4.3689      1.00000
     20      -4.2912      1.00000
     21      -4.1269      1.00000
     22      -4.1123      1.00000
     23      -4.0893      1.00000
     24      -4.0009      1.00000
     25      -3.7942      1.00000
     26      -3.6526      1.00000
     27      -3.5992      1.00000
     28      -3.5218      1.00000
     29      -3.4253      1.00000
     30      -3.3043      1.00000
     31      -3.2853      1.00000
     32      -3.2390      1.00000
     33      -3.1460      1.00000
     34      -2.9964      1.00000
     35      -2.9702      1.00000
     36      -2.9218      1.00000
     37      -2.8953      1.00000
     38      -2.8571      1.00000
     39      -2.7480      1.00000
     40      -2.6016      1.00000
     41      -2.5576      1.00000
     42      -2.4848      1.00000
     43      -2.4422      1.00000
     44      -2.0818      1.00000
     45      -2.0395      1.00000
     46      -1.9823      1.00000
     47      -1.7974      1.00000
     48      -1.7688      1.00000
     49      -1.7085      1.00000
     50      -1.6648      1.00000
     51      -1.5821      1.00000
     52      -1.5264      1.00000
     53      -1.4920      1.00000
     54      -1.3990      1.00000
     55      -1.3803      1.00000
     56      -1.2217      1.00000
     57      -0.8528      1.00000
     58      -0.7703      1.00000
     59      -0.7634      1.00000
     60      -0.6645      1.00000
     61      -0.4769      1.00000
     62      -0.3853      1.00000
     63      -0.1489      1.00000
     64      -0.0659      0.99999
     65       0.0442      0.87033
     66       0.1810      0.00306
     67       0.2300      0.00002
     68       0.5408      0.00000
     69       1.5819      0.00000
     70       2.1260      0.00000
     71       2.2016      0.00000
     72       2.2508      0.00000
     73       3.0473      0.00000
     74       3.0808      0.00000
     75       4.5552      0.00000
     76       4.7566      0.00000
     77       4.8837      0.00000
     78       5.5136      0.00000
     79       6.3838      0.00000
     80       6.8390      0.00000
     81       7.2963      0.00000
     82       7.4771      0.00000
     83       7.5290      0.00000
     84       7.5658      0.00000
     85       7.7550      0.00000
     86       7.9121      0.00000
     87       8.0047      0.00000
     88       8.0422      0.00000
     89       8.3685      0.00000
     90       8.5360      0.00000
     91       9.1480      0.00000
     92       9.4018      0.00000
     93       9.5375      0.00000
     94       9.6616      0.00000
     95       9.7194      0.00000
     96       9.8840      0.00000
     97      10.0064      0.00000
     98      10.0494      0.00000
     99      10.4569      0.00000
    100      10.6455      0.00000
    101      10.9108      0.00000
    102      11.0272      0.00000
    103      11.3831      0.00000
    104      11.6292      0.00000
    105      11.9364      0.00000
    106      12.1620      0.00000
    107      12.3033      0.00000
    108      12.4865      0.00000
    109      12.6856      0.00000
    110      12.7103      0.00000
    111      12.7548      0.00000
    112      12.8614      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8359      1.00000
      2      -7.4001      1.00000
      3      -7.2886      1.00000
      4      -6.6791      1.00000
      5      -6.0505      1.00000
      6      -6.0113      1.00000
      7      -5.6494      1.00000
      8      -5.5628      1.00000
      9      -5.4742      1.00000
     10      -5.4549      1.00000
     11      -5.3335      1.00000
     12      -5.2408      1.00000
     13      -4.9614      1.00000
     14      -4.8888      1.00000
     15      -4.8052      1.00000
     16      -4.6885      1.00000
     17      -4.6018      1.00000
     18      -4.5556      1.00000
     19      -4.3669      1.00000
     20      -4.2046      1.00000
     21      -4.1788      1.00000
     22      -4.1026      1.00000
     23      -4.0749      1.00000
     24      -3.9558      1.00000
     25      -3.9053      1.00000
     26      -3.7264      1.00000
     27      -3.5634      1.00000
     28      -3.5045      1.00000
     29      -3.4208      1.00000
     30      -3.3057      1.00000
     31      -3.2941      1.00000
     32      -3.2373      1.00000
     33      -3.1399      1.00000
     34      -2.9943      1.00000
     35      -2.9724      1.00000
     36      -2.9416      1.00000
     37      -2.8958      1.00000
     38      -2.8661      1.00000
     39      -2.7394      1.00000
     40      -2.6139      1.00000
     41      -2.5997      1.00000
     42      -2.5141      1.00000
     43      -2.4364      1.00000
     44      -2.1431      1.00000
     45      -2.0564      1.00000
     46      -2.0089      1.00000
     47      -1.7878      1.00000
     48      -1.7724      1.00000
     49      -1.7003      1.00000
     50      -1.6750      1.00000
     51      -1.5788      1.00000
     52      -1.5202      1.00000
     53      -1.3954      1.00000
     54      -1.3855      1.00000
     55      -1.3796      1.00000
     56      -0.9831      1.00000
     57      -0.9750      1.00000
     58      -0.8227      1.00000
     59      -0.7631      1.00000
     60      -0.7450      1.00000
     61      -0.4383      1.00000
     62      -0.3064      1.00000
     63      -0.1458      1.00000
     64      -0.1027      1.00000
     65       0.0399      0.89422
     66       0.1816      0.00291
     67       0.2325      0.00001
     68       0.5492      0.00000
     69       1.6163      0.00000
     70       2.1055      0.00000
     71       2.1852      0.00000
     72       2.2278      0.00000
     73       3.0120      0.00000
     74       3.0920      0.00000
     75       4.5672      0.00000
     76       4.6785      0.00000
     77       4.8876      0.00000
     78       5.4883      0.00000
     79       6.4614      0.00000
     80       6.7468      0.00000
     81       7.4165      0.00000
     82       7.4358      0.00000
     83       7.4980      0.00000
     84       7.5427      0.00000
     85       7.6886      0.00000
     86       7.8861      0.00000
     87       8.0109      0.00000
     88       8.0568      0.00000
     89       8.3621      0.00000
     90       8.6939      0.00000
     91       9.1588      0.00000
     92       9.3871      0.00000
     93       9.5740      0.00000
     94       9.6963      0.00000
     95       9.7643      0.00000
     96       9.8029      0.00000
     97       9.9884      0.00000
     98      10.2063      0.00000
     99      10.4953      0.00000
    100      10.6987      0.00000
    101      10.9823      0.00000
    102      11.1387      0.00000
    103      11.4670      0.00000
    104      11.6762      0.00000
    105      11.8823      0.00000
    106      12.0988      0.00000
    107      12.3893      0.00000
    108      12.4210      0.00000
    109      12.6069      0.00000
    110      12.6944      0.00000
    111      12.8241      0.00000
    112      12.8905      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.002  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.498   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.002   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.687  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.867   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.687
 -0.007  -0.001   0.006  -6.616   0.005  -0.006  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.784  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.670   0.006   0.001  -0.005   0.001  -6.768   0.006   0.001
  0.006  -6.498   0.003   0.001  -0.012   0.006  -6.600   0.003
  0.001   0.003  -6.476   0.006  -0.000   0.001   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.671   0.001  -0.012  -0.000
 -6.768   0.006   0.001  -0.005   0.001  -6.849   0.006   0.000
  0.006  -6.600   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.001   0.003  -6.580   0.006  -0.000   0.000   0.003  -6.667
 -0.005   0.001   0.006  -6.599   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.021  -0.070  -0.183  -0.008  -1.707  -0.015   0.047   0.007   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.021   4.626   0.071  -0.044  -0.211  -0.013  -2.690  -0.045   0.029   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.070   0.071   4.464   0.140  -0.044   0.049  -0.046  -2.921  -0.091   0.031   1.040  -0.174   0.006  -0.380   0.001   0.000
 -0.183  -0.044   0.140   4.574   0.017   0.021   0.029  -0.089  -2.655  -0.010   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.008  -0.211  -0.044   0.017   2.550   0.005   0.027   0.029  -0.013  -1.714  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.707  -0.013   0.049   0.021   0.005   2.466   0.009  -0.033   0.107  -0.003   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.015  -2.690  -0.046   0.029   0.027   0.009   2.641   0.029  -0.019   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.047  -0.045  -2.921  -0.089   0.029  -0.033   0.029   3.157   0.059  -0.020  -0.832   0.082  -0.004   0.418  -0.001   0.000
  0.007   0.029  -0.091  -2.655  -0.013   0.107  -0.019   0.059   2.617   0.007  -0.030   0.008   0.001   0.006   0.266   0.000
  0.005   0.039   0.031  -0.010  -1.714  -0.003   0.094  -0.020   0.007   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.030   0.001   2.415  -0.502   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.006  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.256   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.418   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.116   0.035   0.063  -0.114  -0.017  -0.072  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.007   0.035   0.002  -0.019  -0.033   0.004  -0.022  -0.001  -0.004  -0.001   0.002   0.002  -0.001   0.000
  0.116  -0.007   0.185  -0.010   0.065  -0.078   0.004  -0.108   0.006  -0.044   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.035   0.035  -0.010   0.100   0.030  -0.023  -0.022   0.006  -0.058  -0.020  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.063   0.002   0.065   0.030   0.108  -0.043  -0.001  -0.040  -0.018  -0.065   0.008  -0.002  -0.000  -0.002  -0.002   0.000
 -0.114  -0.019  -0.078  -0.023  -0.043   0.066   0.011   0.047   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.004  -0.022  -0.001   0.011   0.014  -0.003   0.014   0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.072   0.004  -0.108   0.006  -0.040   0.047  -0.003   0.057  -0.004   0.027  -0.014  -0.000   0.001   0.005   0.003  -0.000
 -0.021  -0.022   0.006  -0.058  -0.018   0.013   0.014  -0.004   0.030   0.012   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.043  -0.001  -0.044  -0.020  -0.065   0.029   0.000   0.027   0.012   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.035        -0.122
    CHARGE:  cpu time      0.4042: real time      0.4042
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.8681: real time      2.8688
    STRESS:  cpu time      4.9671: real time      4.9681
    FORCOR:  cpu time      0.0611: real time      0.0611
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1235: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35605.31262 35526.56396-42273.49189    -1.66472     0.16309    16.18377
  Hartree 37610.80901 37595.65519-36870.35314    -0.46326     0.07413     0.74884
  E(xc)    -562.84512  -563.20944  -568.86920    -0.01378    -0.00667     0.07709
  Local  -75429.59529-75359.30630 76813.79823     1.72854    -0.34525   -11.62975
  n-local    19.46931    19.63213    19.52731    -0.05330    -0.00866    -0.35129
  augment   623.17494   624.85350   665.76007     0.14068     0.05828     0.04325
  Kinetic  1843.48929  1866.03604  1952.66778     0.37495     0.10144    -4.84719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.06256   -18.65226    10.16183     0.04912     0.03636     0.22473
  in kB     -55.90438   -54.70108    29.80139     0.14404     0.10665     0.65906
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E-01 0.132E-02 0.187E+04   -.793E-01 -.232E-01 -.187E+04   0.333E-01 0.155E-01 -.118E+01   0.358E-05 -.165E-04 -.116E-03
   -.466E-01 -.197E-01 0.187E+04   0.791E-01 -.249E-01 -.187E+04   -.203E-01 0.300E-01 -.117E+01   -.392E-05 -.314E-04 -.110E-03
   -.378E-01 -.137E-01 0.187E+04   -.126E-02 0.697E-01 -.187E+04   0.246E-01 -.346E-01 -.123E+01   -.125E-04 0.218E-04 -.760E-04
   -.386E-02 0.114E-01 0.187E+04   0.306E-02 -.216E-01 -.187E+04   0.831E-03 0.692E-02 -.232E+01   0.121E-04 0.257E-04 -.793E-04
   -.874E-01 0.117E+01 0.117E+03   0.740E-01 -.156E+01 -.117E+03   0.258E-01 0.394E+00 0.904E+00   -.735E-04 -.489E-04 -.477E-03
   -.366E+00 -.421E+00 0.117E+03   0.377E+00 0.410E+00 -.117E+03   0.106E-02 0.249E-01 0.987E+00   0.614E-04 -.564E-04 -.472E-03
   -.148E+01 -.401E+00 0.118E+03   0.176E+01 0.587E+00 -.117E+03   -.278E+00 -.202E+00 0.808E+00   -.681E-05 0.937E-04 -.460E-03
   0.128E+01 -.338E+00 0.118E+03   -.164E+01 0.547E+00 -.118E+03   0.359E+00 -.220E+00 0.852E+00   0.216E-05 0.125E-04 -.398E-03
   -.874E+01 0.194E+00 -.148E+04   0.889E+01 -.187E+00 0.148E+04   -.174E+00 -.549E-02 -.226E+01   0.187E-04 -.416E-04 -.610E-03
   0.179E+01 -.145E+01 -.160E+04   -.197E+01 0.136E+01 0.160E+04   0.208E+00 0.859E-01 0.726E+00   0.841E-04 -.125E-04 -.461E-03
   -.675E+00 0.163E+01 -.161E+04   0.600E+00 -.168E+01 0.161E+04   0.325E-01 0.964E-01 0.102E+01   0.761E-04 0.211E-04 -.534E-03
   0.198E+01 -.256E+00 -.161E+04   -.191E+01 0.409E+00 0.161E+04   -.112E+00 -.192E+00 0.103E+01   0.946E-04 0.193E-04 -.407E-03
   0.492E+02 -.188E+00 -.139E+04   -.885E+02 0.328E+00 0.140E+04   0.394E+02 -.135E+00 -.940E+01   -.162E-04 0.220E-04 0.813E-04
   -.749E+02 0.194E+00 -.252E+03   0.823E+02 -.215E+00 0.255E+03   -.744E+01 0.197E-01 -.315E+01   0.115E-04 -.119E-05 0.750E-05
 -----------------------------------------------------------------------------------------------
   -.320E+02 0.116E+00 0.144E+02   0.000E+00 -.730E-14 0.455E-12   0.320E+02 -.116E+00 -.144E+02   0.251E-03 0.769E-05 -.411E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.023705     -0.006460     -0.941291
      4.15779      0.80017      8.00000         0.012191     -0.014618     -0.936636
      2.77186      3.20067      8.00000        -0.014510      0.021499     -0.983909
      5.54372      3.20067      8.00000         0.000047     -0.003240     -1.574274
      5.54372      1.60033     10.26321         0.012449      0.008152      1.133336
      2.77186      1.60033     10.26321         0.011236      0.013825      0.975775
      6.92965      4.00083     10.26321        -0.002681     -0.017062      1.089588
      4.15779      4.00083     10.26321        -0.000045     -0.011265      1.139495
      2.78690      4.80086     12.72216        -0.015537      0.000867      0.022378
      5.55451      4.79930     12.65798         0.028284     -0.001322      0.008206
      1.40236      2.39833     12.66303        -0.042766      0.043895      0.008944
      4.17745      2.40452     12.66370        -0.047057     -0.038384      0.009278
      5.38139      0.00236     14.70164         0.119220      0.005295      0.081576
      3.52157      4.80086     15.06212        -0.037126     -0.001184     -0.032464
 -----------------------------------------------------------------------------------
    total drift:                               -0.000117      0.000007     -0.000134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26136722 eV

  energy  without entropy=      -80.23592977  energy(sigma->0) =      -80.24864850
 d Force = 0.4465076E-03[ 0.142E-03, 0.751E-03]  d Energy = 0.4427764E-03 0.373E-05
 d Force = 0.1118242E+02[ 0.112E+02, 0.112E+02]  d Ewald  = 0.1118242E+02 0.176E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0446: real time      3.0449


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000443  1 .order   -0.000447   -0.000751   -0.000142
  (g-gl).g = 0.622E-03      g.g   = 0.700E-03  gl.gl    = 0.924E-03
 g(Force)  = 0.700E-03   g(Stress)= 0.000E+00 ortho     = 0.752E-04
 gamma     =   0.67396
 trial     =   1.00101
 opt step  =   1.23391  (harmonic =   1.23391) maximal distance =0.00519339
 next E    =   -80.261387   (d E  =  -0.00046)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3027: real time      0.3028
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3355: real time      0.3356
     LOOP+:  cpu time    103.4391: real time    103.4619


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0893
    SETDIJ:  cpu time      2.9184: real time      2.9190
     EDDAV:  cpu time      2.3713: real time      2.3717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3325
    MIXING:  cpu time      0.1009: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      5.8130: real time      5.8142

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1379158E-04  (-0.5102256E-03)
 number of electron     127.0000015 magnetization       1.1583907
 augmentation part       37.9326966 magnetization       0.6023397

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024794 electrons x Angstroem
 Tr[quadrupol]      -638.511514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16537E-02    rms(broyden)= 0.16523E-02
  rms(prec ) = 0.17370E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81496242
  Ewald energy   TEWEN  =     28855.79732803
  -Hartree energ DENC   =    -38333.56000703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02385834
  PAW double counting   =     11055.72160439   -10749.56164129
  entropy T*S    EENTRO =        -0.02542946
  eigenvalues    EBANDS =      -440.69002862
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26138037 eV

  energy without entropy =      -80.23595091  energy(sigma->0) =      -80.24866564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9077: real time      2.9082
     EDDAV:  cpu time      2.3248: real time      2.3251
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3565: real time      0.3565
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.7944: real time      5.7953

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1196611E-05  (-0.6621110E-05)
 number of electron     127.0000015 magnetization       1.1583687
 augmentation part       37.9323206 magnetization       0.6016231

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024695 electrons x Angstroem
 Tr[quadrupol]      -638.512280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000101 eV
 added-field ion interaction         -0.306372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12975E-02    rms(broyden)= 0.12970E-02
  rms(prec ) = 0.13439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5746
  0.5746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81619406
  Ewald energy   TEWEN  =     28855.79732803
  -Hartree energ DENC   =    -38333.56314272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02262939
  PAW double counting   =     11055.49650456   -10749.33488174
  entropy T*S    EENTRO =        -0.02543121
  eigenvalues    EBANDS =      -440.68855478
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26138157 eV

  energy without entropy =      -80.23595036  energy(sigma->0) =      -80.24866596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1216: real time      0.1219
    SETDIJ:  cpu time      2.9045: real time      2.9054
     EDDAV:  cpu time      2.3910: real time      2.3914
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4179: real time      5.4195

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.4803005E-06  (-0.5795452E-06)
 number of electron     127.0000015 magnetization       1.1583687
 augmentation part       37.9323206 magnetization       0.6016231

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024733 electrons x Angstroem
 Tr[quadrupol]      -638.512172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000101 eV
 added-field ion interaction         -0.306848 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81571746
  Ewald energy   TEWEN  =     28855.79732803
  -Hartree energ DENC   =    -38333.56151463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02280962
  PAW double counting   =     11055.40216260   -10749.24049227
  entropy T*S    EENTRO =        -0.02540860
  eigenvalues    EBANDS =      -440.68995613
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26138109 eV

  energy without entropy =      -80.23597248  energy(sigma->0) =      -80.24867679


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7271       2 -73.7218       3 -73.7290       4 -73.7534       5 -74.1063
       6 -73.9271       7 -74.0998       8 -74.1032       9 -74.6298      10 -73.6205
      11 -73.6109      12 -73.6137      13 -75.2038      14 -38.9581
 
 
 
 E-fermi :   0.0842     XC(G=0):  -5.6246     alpha+bet : -5.6936

 val. band max:        0.0626720428   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0847013948   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0220293520
 Fermi energy:         0.0842116989

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8457      1.00000
      2      -9.1637      1.00000
      3      -7.5805      1.00000
      4      -7.0615      1.00000
      5      -6.8154      1.00000
      6      -6.5782      1.00000
      7      -6.5635      1.00000
      8      -6.4842      1.00000
      9      -6.3453      1.00000
     10      -6.3417      1.00000
     11      -6.2912      1.00000
     12      -5.9064      1.00000
     13      -5.9020      1.00000
     14      -5.8329      1.00000
     15      -5.7645      1.00000
     16      -5.7503      1.00000
     17      -5.6599      1.00000
     18      -4.6382      1.00000
     19      -4.5397      1.00000
     20      -4.1171      1.00000
     21      -3.9941      1.00000
     22      -3.9509      1.00000
     23      -3.8755      1.00000
     24      -3.7584      1.00000
     25      -3.6237      1.00000
     26      -3.6220      1.00000
     27      -3.5285      1.00000
     28      -3.3100      1.00000
     29      -3.3057      1.00000
     30      -3.1839      1.00000
     31      -3.1828      1.00000
     32      -2.9670      1.00000
     33      -2.9171      1.00000
     34      -2.8592      1.00000
     35      -2.8358      1.00000
     36      -2.4149      1.00000
     37      -2.2470      1.00000
     38      -2.2088      1.00000
     39      -1.8938      1.00000
     40      -1.5461      1.00000
     41      -1.4344      1.00000
     42      -1.3974      1.00000
     43      -1.3850      1.00000
     44      -1.3351      1.00000
     45      -1.3278      1.00000
     46      -1.3018      1.00000
     47      -0.9213      1.00000
     48      -0.7543      1.00000
     49      -0.6749      1.00000
     50      -0.6018      1.00000
     51      -0.3557      1.00000
     52      -0.3202      1.00000
     53      -0.2449      1.00000
     54      -0.1893      1.00000
     55      -0.1786      1.00000
     56      -0.0996      1.00000
     57      -0.0880      1.00000
     58       0.0543      0.80097
     59       0.0847      0.49447
     60       0.0864      0.47574
     61       0.2357      0.00001
     62       0.2701      0.00000
     63       0.2738      0.00000
     64       0.4003      0.00000
     65       0.4015      0.00000
     66       0.4018      0.00000
     67       0.4860      0.00000
     68       0.9953      0.00000
     69       1.1522      0.00000
     70       1.2882      0.00000
     71       1.6308      0.00000
     72       2.7203      0.00000
     73       2.7738      0.00000
     74       2.7953      0.00000
     75       2.8048      0.00000
     76       2.8259      0.00000
     77       2.8715      0.00000
     78       5.2561      0.00000
     79       5.6658      0.00000
     80       5.8583      0.00000
     81       5.8987      0.00000
     82       5.9593      0.00000
     83       6.0847      0.00000
     84       6.1164      0.00000
     85       6.4517      0.00000
     86       6.4943      0.00000
     87       6.8299      0.00000
     88       6.8702      0.00000
     89       7.7721      0.00000
     90       7.9925      0.00000
     91       8.5738      0.00000
     92       9.1855      0.00000
     93       9.4511      0.00000
     94       9.8182      0.00000
     95      10.1798      0.00000
     96      10.6302      0.00000
     97      10.8036      0.00000
     98      10.9262      0.00000
     99      11.0512      0.00000
    100      11.0632      0.00000
    101      11.1080      0.00000
    102      11.1499      0.00000
    103      11.2656      0.00000
    104      11.4838      0.00000
    105      11.9976      0.00000
    106      12.0758      0.00000
    107      12.1274      0.00000
    108      12.2591      0.00000
    109      12.4857      0.00000
    110      12.5079      0.00000
    111      12.5840      0.00000
    112      12.8008      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8443      1.00000
      2      -7.4094      1.00000
      3      -7.3118      1.00000
      4      -6.7063      1.00000
      5      -6.0726      1.00000
      6      -6.0060      1.00000
      7      -5.7017      1.00000
      8      -5.6326      1.00000
      9      -5.5149      1.00000
     10      -5.5100      1.00000
     11      -5.3631      1.00000
     12      -5.3245      1.00000
     13      -5.0430      1.00000
     14      -5.0008      1.00000
     15      -4.8158      1.00000
     16      -4.7090      1.00000
     17      -4.6397      1.00000
     18      -4.6173      1.00000
     19      -4.3924      1.00000
     20      -4.3024      1.00000
     21      -4.2151      1.00000
     22      -4.1661      1.00000
     23      -4.1359      1.00000
     24      -4.1044      1.00000
     25      -3.9373      1.00000
     26      -3.7152      1.00000
     27      -3.6071      1.00000
     28      -3.5828      1.00000
     29      -3.4706      1.00000
     30      -3.3621      1.00000
     31      -3.3329      1.00000
     32      -3.2929      1.00000
     33      -3.1747      1.00000
     34      -3.0442      1.00000
     35      -3.0061      1.00000
     36      -2.9675      1.00000
     37      -2.9311      1.00000
     38      -2.8997      1.00000
     39      -2.8229      1.00000
     40      -2.6521      1.00000
     41      -2.6093      1.00000
     42      -2.5163      1.00000
     43      -2.4296      1.00000
     44      -2.1725      1.00000
     45      -2.1477      1.00000
     46      -2.0613      1.00000
     47      -1.8401      1.00000
     48      -1.8279      1.00000
     49      -1.7429      1.00000
     50      -1.7255      1.00000
     51      -1.6213      1.00000
     52      -1.5773      1.00000
     53      -1.5284      1.00000
     54      -1.4495      1.00000
     55      -1.4469      1.00000
     56      -1.2874      1.00000
     57      -0.9057      1.00000
     58      -0.8649      1.00000
     59      -0.8098      1.00000
     60      -0.7266      1.00000
     61      -0.5158      1.00000
     62      -0.4517      1.00000
     63      -0.2007      1.00000
     64      -0.1218      1.00000
     65      -0.0335      0.99957
     66       0.0480      0.84733
     67       0.1411      0.05378
     68       0.5110      0.00000
     69       1.5366      0.00000
     70       2.0540      0.00000
     71       2.1393      0.00000
     72       2.2072      0.00000
     73       3.0213      0.00000
     74       3.0426      0.00000
     75       4.5829      0.00000
     76       4.7045      0.00000
     77       4.8450      0.00000
     78       5.4570      0.00000
     79       6.3629      0.00000
     80       6.8526      0.00000
     81       7.3074      0.00000
     82       7.4396      0.00000
     83       7.5217      0.00000
     84       7.5742      0.00000
     85       7.8370      0.00000
     86       7.9570      0.00000
     87       8.0042      0.00000
     88       8.0257      0.00000
     89       8.3016      0.00000
     90       8.5928      0.00000
     91       9.1882      0.00000
     92       9.4377      0.00000
     93       9.4600      0.00000
     94       9.6520      0.00000
     95       9.7193      0.00000
     96       9.8710      0.00000
     97      10.0077      0.00000
     98      10.0893      0.00000
     99      10.5086      0.00000
    100      10.6943      0.00000
    101      10.9942      0.00000
    102      11.1326      0.00000
    103      11.4785      0.00000
    104      11.5544      0.00000
    105      11.8897      0.00000
    106      12.1301      0.00000
    107      12.2834      0.00000
    108      12.5586      0.00000
    109      12.5842      0.00000
    110      12.7225      0.00000
    111      12.8089      0.00000
    112      12.8954      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8443      1.00000
      2      -7.4189      1.00000
      3      -7.3158      1.00000
      4      -6.6846      1.00000
      5      -6.0657      1.00000
      6      -6.0440      1.00000
      7      -5.6855      1.00000
      8      -5.6117      1.00000
      9      -5.5220      1.00000
     10      -5.4954      1.00000
     11      -5.3679      1.00000
     12      -5.3208      1.00000
     13      -5.0549      1.00000
     14      -4.9997      1.00000
     15      -4.8976      1.00000
     16      -4.7222      1.00000
     17      -4.6336      1.00000
     18      -4.6027      1.00000
     19      -4.4211      1.00000
     20      -4.3203      1.00000
     21      -4.2019      1.00000
     22      -4.1703      1.00000
     23      -4.1208      1.00000
     24      -4.0833      1.00000
     25      -3.8534      1.00000
     26      -3.6993      1.00000
     27      -3.6286      1.00000
     28      -3.5767      1.00000
     29      -3.4610      1.00000
     30      -3.3541      1.00000
     31      -3.3176      1.00000
     32      -3.2940      1.00000
     33      -3.1721      1.00000
     34      -3.0379      1.00000
     35      -3.0051      1.00000
     36      -2.9645      1.00000
     37      -2.9329      1.00000
     38      -2.8933      1.00000
     39      -2.7958      1.00000
     40      -2.6483      1.00000
     41      -2.6214      1.00000
     42      -2.5223      1.00000
     43      -2.5134      1.00000
     44      -2.1673      1.00000
     45      -2.1478      1.00000
     46      -2.0594      1.00000
     47      -1.8445      1.00000
     48      -1.8112      1.00000
     49      -1.7390      1.00000
     50      -1.7263      1.00000
     51      -1.6195      1.00000
     52      -1.5820      1.00000
     53      -1.5261      1.00000
     54      -1.4498      1.00000
     55      -1.4467      1.00000
     56      -1.2824      1.00000
     57      -0.9113      1.00000
     58      -0.8552      1.00000
     59      -0.8140      1.00000
     60      -0.7241      1.00000
     61      -0.5255      1.00000
     62      -0.4460      1.00000
     63      -0.2012      1.00000
     64      -0.1233      1.00000
     65      -0.0282      0.99927
     66       0.0548      0.79697
     67       0.1384      0.06284
     68       0.4877      0.00000
     69       1.5310      0.00000
     70       2.0527      0.00000
     71       2.1381      0.00000
     72       2.1979      0.00000
     73       3.0229      0.00000
     74       3.0444      0.00000
     75       4.5317      0.00000
     76       4.7247      0.00000
     77       4.8459      0.00000
     78       5.4814      0.00000
     79       6.3766      0.00000
     80       6.8537      0.00000
     81       7.3052      0.00000
     82       7.4412      0.00000
     83       7.4952      0.00000
     84       7.5788      0.00000
     85       7.8307      0.00000
     86       7.9910      0.00000
     87       7.9978      0.00000
     88       8.0257      0.00000
     89       8.3451      0.00000
     90       8.5239      0.00000
     91       9.1447      0.00000
     92       9.4141      0.00000
     93       9.5402      0.00000
     94       9.6759      0.00000
     95       9.7403      0.00000
     96       9.9094      0.00000
     97      10.0315      0.00000
     98      10.0574      0.00000
     99      10.4613      0.00000
    100      10.6475      0.00000
    101      10.9911      0.00000
    102      11.1196      0.00000
    103      11.3991      0.00000
    104      11.6354      0.00000
    105      11.9386      0.00000
    106      12.1639      0.00000
    107      12.3174      0.00000
    108      12.5045      0.00000
    109      12.7134      0.00000
    110      12.7347      0.00000
    111      12.7735      0.00000
    112      12.8532      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8445      1.00000
      2      -7.4190      1.00000
      3      -7.3102      1.00000
      4      -6.6899      1.00000
      5      -6.0696      1.00000
      6      -6.0358      1.00000
      7      -5.6980      1.00000
      8      -5.6261      1.00000
      9      -5.5154      1.00000
     10      -5.4975      1.00000
     11      -5.3786      1.00000
     12      -5.2866      1.00000
     13      -5.0456      1.00000
     14      -4.9938      1.00000
     15      -4.8630      1.00000
     16      -4.7301      1.00000
     17      -4.6410      1.00000
     18      -4.5935      1.00000
     19      -4.4121      1.00000
     20      -4.2544      1.00000
     21      -4.2325      1.00000
     22      -4.1685      1.00000
     23      -4.1141      1.00000
     24      -4.0216      1.00000
     25      -3.9592      1.00000
     26      -3.7841      1.00000
     27      -3.5914      1.00000
     28      -3.5613      1.00000
     29      -3.4557      1.00000
     30      -3.3567      1.00000
     31      -3.3238      1.00000
     32      -3.2912      1.00000
     33      -3.1659      1.00000
     34      -3.0370      1.00000
     35      -3.0121      1.00000
     36      -2.9831      1.00000
     37      -2.9332      1.00000
     38      -2.9014      1.00000
     39      -2.7883      1.00000
     40      -2.6540      1.00000
     41      -2.6398      1.00000
     42      -2.5658      1.00000
     43      -2.5159      1.00000
     44      -2.2015      1.00000
     45      -2.1589      1.00000
     46      -2.1349      1.00000
     47      -1.8405      1.00000
     48      -1.8061      1.00000
     49      -1.7438      1.00000
     50      -1.7266      1.00000
     51      -1.6154      1.00000
     52      -1.5769      1.00000
     53      -1.4497      1.00000
     54      -1.4468      1.00000
     55      -1.4147      1.00000
     56      -1.0446      1.00000
     57      -1.0383      1.00000
     58      -0.8886      1.00000
     59      -0.8331      1.00000
     60      -0.8043      1.00000
     61      -0.4908      1.00000
     62      -0.3565      1.00000
     63      -0.2007      1.00000
     64      -0.1619      1.00000
     65      -0.0322      0.99950
     66       0.0627      0.72882
     67       0.1408      0.05466
     68       0.4951      0.00000
     69       1.5665      0.00000
     70       2.0437      0.00000
     71       2.1216      0.00000
     72       2.1676      0.00000
     73       2.9888      0.00000
     74       3.0553      0.00000
     75       4.5390      0.00000
     76       4.6549      0.00000
     77       4.8491      0.00000
     78       5.4523      0.00000
     79       6.4545      0.00000
     80       6.7573      0.00000
     81       7.4206      0.00000
     82       7.4430      0.00000
     83       7.4654      0.00000
     84       7.5126      0.00000
     85       7.7624      0.00000
     86       7.9802      0.00000
     87       7.9991      0.00000
     88       8.0341      0.00000
     89       8.3401      0.00000
     90       8.6793      0.00000
     91       9.1733      0.00000
     92       9.3938      0.00000
     93       9.5694      0.00000
     94       9.7289      0.00000
     95       9.7787      0.00000
     96       9.8263      0.00000
     97      10.0069      0.00000
     98      10.2171      0.00000
     99      10.5100      0.00000
    100      10.7009      0.00000
    101      11.0809      0.00000
    102      11.2229      0.00000
    103      11.4610      0.00000
    104      11.6792      0.00000
    105      11.8935      0.00000
    106      12.1047      0.00000
    107      12.3950      0.00000
    108      12.4421      0.00000
    109      12.6134      0.00000
    110      12.7256      0.00000
    111      12.8455      0.00000
    112      12.8760      0.00000
 Fermi energy:         0.0842116989

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8333      1.00000
      2      -9.1471      1.00000
      3      -7.5733      1.00000
      4      -7.0155      1.00000
      5      -6.7850      1.00000
      6      -6.4974      1.00000
      7      -6.4727      1.00000
      8      -6.4130      1.00000
      9      -6.3124      1.00000
     10      -6.3091      1.00000
     11      -6.2531      1.00000
     12      -5.8880      1.00000
     13      -5.8840      1.00000
     14      -5.8153      1.00000
     15      -5.7066      1.00000
     16      -5.6920      1.00000
     17      -5.6023      1.00000
     18      -4.6134      1.00000
     19      -4.5189      1.00000
     20      -4.0926      1.00000
     21      -3.9454      1.00000
     22      -3.8879      1.00000
     23      -3.8070      1.00000
     24      -3.6844      1.00000
     25      -3.4990      1.00000
     26      -3.4985      1.00000
     27      -3.4634      1.00000
     28      -3.2571      1.00000
     29      -3.2509      1.00000
     30      -3.1566      1.00000
     31      -3.1553      1.00000
     32      -2.9434      1.00000
     33      -2.8497      1.00000
     34      -2.7865      1.00000
     35      -2.7808      1.00000
     36      -2.3785      1.00000
     37      -2.2236      1.00000
     38      -2.1838      1.00000
     39      -1.8232      1.00000
     40      -1.5140      1.00000
     41      -1.3880      1.00000
     42      -1.3267      1.00000
     43      -1.3141      1.00000
     44      -1.3053      1.00000
     45      -1.2560      1.00000
     46      -1.2277      1.00000
     47      -0.8771      1.00000
     48      -0.7226      1.00000
     49      -0.6453      1.00000
     50      -0.5558      1.00000
     51      -0.2865      1.00000
     52      -0.2543      1.00000
     53      -0.1897      1.00000
     54      -0.1402      1.00000
     55      -0.1288      1.00000
     56      -0.0345      0.99961
     57      -0.0215      0.99861
     58       0.2135      0.00013
     59       0.2236      0.00004
     60       0.2268      0.00003
     61       0.2851      0.00000
     62       0.3075      0.00000
     63       0.3116      0.00000
     64       0.4446      0.00000
     65       0.4819      0.00000
     66       0.4852      0.00000
     67       0.5098      0.00000
     68       1.0130      0.00000
     69       1.1597      0.00000
     70       1.2984      0.00000
     71       1.6469      0.00000
     72       2.7558      0.00000
     73       2.8108      0.00000
     74       2.8371      0.00000
     75       2.8470      0.00000
     76       2.8840      0.00000
     77       2.9117      0.00000
     78       5.2362      0.00000
     79       5.6527      0.00000
     80       5.8792      0.00000
     81       5.9263      0.00000
     82       6.0196      0.00000
     83       6.1096      0.00000
     84       6.1415      0.00000
     85       6.4121      0.00000
     86       6.5077      0.00000
     87       6.8763      0.00000
     88       6.9212      0.00000
     89       7.7966      0.00000
     90       7.9458      0.00000
     91       8.5603      0.00000
     92       9.1925      0.00000
     93       9.4635      0.00000
     94       9.8280      0.00000
     95      10.2032      0.00000
     96      10.6484      0.00000
     97      10.8129      0.00000
     98      10.9174      0.00000
     99      11.0502      0.00000
    100      11.0649      0.00000
    101      11.1081      0.00000
    102      11.1468      0.00000
    103      11.2390      0.00000
    104      11.4767      0.00000
    105      11.9757      0.00000
    106      12.0355      0.00000
    107      12.0896      0.00000
    108      12.2061      0.00000
    109      12.4369      0.00000
    110      12.4522      0.00000
    111      12.5262      0.00000
    112      12.7496      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8318      1.00000
      2      -7.3899      1.00000
      3      -7.2893      1.00000
      4      -6.6945      1.00000
      5      -6.0526      1.00000
      6      -5.9805      1.00000
      7      -5.6533      1.00000
      8      -5.5649      1.00000
      9      -5.4782      1.00000
     10      -5.4634      1.00000
     11      -5.3180      1.00000
     12      -5.2782      1.00000
     13      -4.9565      1.00000
     14      -4.8940      1.00000
     15      -4.7592      1.00000
     16      -4.6663      1.00000
     17      -4.5994      1.00000
     18      -4.5779      1.00000
     19      -4.3543      1.00000
     20      -4.2732      1.00000
     21      -4.1444      1.00000
     22      -4.1096      1.00000
     23      -4.0703      1.00000
     24      -4.0503      1.00000
     25      -3.8707      1.00000
     26      -3.6647      1.00000
     27      -3.5739      1.00000
     28      -3.5329      1.00000
     29      -3.4315      1.00000
     30      -3.3153      1.00000
     31      -3.3003      1.00000
     32      -3.2400      1.00000
     33      -3.1469      1.00000
     34      -3.0021      1.00000
     35      -2.9701      1.00000
     36      -2.9253      1.00000
     37      -2.8942      1.00000
     38      -2.8637      1.00000
     39      -2.7745      1.00000
     40      -2.6072      1.00000
     41      -2.5406      1.00000
     42      -2.4374      1.00000
     43      -2.4006      1.00000
     44      -2.0861      1.00000
     45      -2.0359      1.00000
     46      -1.9831      1.00000
     47      -1.8009      1.00000
     48      -1.7767      1.00000
     49      -1.7152      1.00000
     50      -1.6624      1.00000
     51      -1.5826      1.00000
     52      -1.5216      1.00000
     53      -1.4939      1.00000
     54      -1.3986      1.00000
     55      -1.3811      1.00000
     56      -1.2262      1.00000
     57      -0.8482      1.00000
     58      -0.7763      1.00000
     59      -0.7625      1.00000
     60      -0.6654      1.00000
     61      -0.4683      1.00000
     62      -0.3880      1.00000
     63      -0.1473      1.00000
     64      -0.0661      0.99999
     65       0.0372      0.90809
     66       0.1723      0.00638
     67       0.2318      0.00001
     68       0.5673      0.00000
     69       1.5868      0.00000
     70       2.1270      0.00000
     71       2.2020      0.00000
     72       2.2602      0.00000
     73       3.0480      0.00000
     74       3.0768      0.00000
     75       4.6048      0.00000
     76       4.7360      0.00000
     77       4.8824      0.00000
     78       5.4907      0.00000
     79       6.3652      0.00000
     80       6.8373      0.00000
     81       7.2891      0.00000
     82       7.4752      0.00000
     83       7.5502      0.00000
     84       7.5705      0.00000
     85       7.7658      0.00000
     86       7.8814      0.00000
     87       8.0102      0.00000
     88       8.0424      0.00000
     89       8.3224      0.00000
     90       8.6025      0.00000
     91       9.1771      0.00000
     92       9.4296      0.00000
     93       9.4657      0.00000
     94       9.6278      0.00000
     95       9.7157      0.00000
     96       9.8468      0.00000
     97       9.9786      0.00000
     98      10.0678      0.00000
     99      10.5022      0.00000
    100      10.6788      0.00000
    101      10.9152      0.00000
    102      11.0482      0.00000
    103      11.4710      0.00000
    104      11.5507      0.00000
    105      11.8705      0.00000
    106      12.1269      0.00000
    107      12.2749      0.00000
    108      12.5367      0.00000
    109      12.5641      0.00000
    110      12.6961      0.00000
    111      12.7983      0.00000
    112      12.8968      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8318      1.00000
      2      -7.3987      1.00000
      3      -7.2932      1.00000
      4      -6.6730      1.00000
      5      -6.0463      1.00000
      6      -6.0171      1.00000
      7      -5.6320      1.00000
      8      -5.5497      1.00000
      9      -5.4831      1.00000
     10      -5.4494      1.00000
     11      -5.3210      1.00000
     12      -5.2741      1.00000
     13      -4.9777      1.00000
     14      -4.8936      1.00000
     15      -4.8382      1.00000
     16      -4.6788      1.00000
     17      -4.5968      1.00000
     18      -4.5634      1.00000
     19      -4.3688      1.00000
     20      -4.2909      1.00000
     21      -4.1263      1.00000
     22      -4.1118      1.00000
     23      -4.0889      1.00000
     24      -4.0005      1.00000
     25      -3.7939      1.00000
     26      -3.6525      1.00000
     27      -3.5993      1.00000
     28      -3.5216      1.00000
     29      -3.4252      1.00000
     30      -3.3040      1.00000
     31      -3.2852      1.00000
     32      -3.2388      1.00000
     33      -3.1457      1.00000
     34      -2.9962      1.00000
     35      -2.9699      1.00000
     36      -2.9215      1.00000
     37      -2.8951      1.00000
     38      -2.8569      1.00000
     39      -2.7478      1.00000
     40      -2.6013      1.00000
     41      -2.5571      1.00000
     42      -2.4843      1.00000
     43      -2.4416      1.00000
     44      -2.0815      1.00000
     45      -2.0392      1.00000
     46      -1.9820      1.00000
     47      -1.7972      1.00000
     48      -1.7686      1.00000
     49      -1.7081      1.00000
     50      -1.6648      1.00000
     51      -1.5817      1.00000
     52      -1.5261      1.00000
     53      -1.4918      1.00000
     54      -1.3987      1.00000
     55      -1.3800      1.00000
     56      -1.2216      1.00000
     57      -0.8526      1.00000
     58      -0.7700      1.00000
     59      -0.7633      1.00000
     60      -0.6644      1.00000
     61      -0.4767      1.00000
     62      -0.3852      1.00000
     63      -0.1489      1.00000
     64      -0.0659      0.99999
     65       0.0440      0.87202
     66       0.1810      0.00309
     67       0.2302      0.00002
     68       0.5410      0.00000
     69       1.5817      0.00000
     70       2.1262      0.00000
     71       2.2019      0.00000
     72       2.2508      0.00000
     73       3.0475      0.00000
     74       3.0809      0.00000
     75       4.5547      0.00000
     76       4.7565      0.00000
     77       4.8835      0.00000
     78       5.5127      0.00000
     79       6.3809      0.00000
     80       6.8370      0.00000
     81       7.2919      0.00000
     82       7.4773      0.00000
     83       7.5292      0.00000
     84       7.5627      0.00000
     85       7.7573      0.00000
     86       7.9149      0.00000
     87       8.0049      0.00000
     88       8.0421      0.00000
     89       8.3680      0.00000
     90       8.5352      0.00000
     91       9.1445      0.00000
     92       9.4027      0.00000
     93       9.5359      0.00000
     94       9.6620      0.00000
     95       9.7203      0.00000
     96       9.8800      0.00000
     97      10.0044      0.00000
     98      10.0481      0.00000
     99      10.4543      0.00000
    100      10.6427      0.00000
    101      10.9123      0.00000
    102      11.0299      0.00000
    103      11.3805      0.00000
    104      11.6262      0.00000
    105      11.9356      0.00000
    106      12.1621      0.00000
    107      12.3034      0.00000
    108      12.4879      0.00000
    109      12.6856      0.00000
    110      12.7108      0.00000
    111      12.7561      0.00000
    112      12.8607      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8320      1.00000
      2      -7.3993      1.00000
      3      -7.2880      1.00000
      4      -6.6778      1.00000
      5      -6.0501      1.00000
      6      -6.0107      1.00000
      7      -5.6490      1.00000
      8      -5.5624      1.00000
      9      -5.4736      1.00000
     10      -5.4544      1.00000
     11      -5.3328      1.00000
     12      -5.2400      1.00000
     13      -4.9609      1.00000
     14      -4.8884      1.00000
     15      -4.8049      1.00000
     16      -4.6880      1.00000
     17      -4.6012      1.00000
     18      -4.5551      1.00000
     19      -4.3667      1.00000
     20      -4.2042      1.00000
     21      -4.1783      1.00000
     22      -4.1022      1.00000
     23      -4.0746      1.00000
     24      -3.9551      1.00000
     25      -3.9049      1.00000
     26      -3.7262      1.00000
     27      -3.5632      1.00000
     28      -3.5044      1.00000
     29      -3.4207      1.00000
     30      -3.3054      1.00000
     31      -3.2938      1.00000
     32      -3.2370      1.00000
     33      -3.1396      1.00000
     34      -2.9940      1.00000
     35      -2.9722      1.00000
     36      -2.9413      1.00000
     37      -2.8956      1.00000
     38      -2.8658      1.00000
     39      -2.7391      1.00000
     40      -2.6134      1.00000
     41      -2.5994      1.00000
     42      -2.5135      1.00000
     43      -2.4360      1.00000
     44      -2.1431      1.00000
     45      -2.0559      1.00000
     46      -2.0086      1.00000
     47      -1.7877      1.00000
     48      -1.7723      1.00000
     49      -1.7001      1.00000
     50      -1.6750      1.00000
     51      -1.5785      1.00000
     52      -1.5200      1.00000
     53      -1.3951      1.00000
     54      -1.3852      1.00000
     55      -1.3793      1.00000
     56      -0.9828      1.00000
     57      -0.9748      1.00000
     58      -0.8225      1.00000
     59      -0.7628      1.00000
     60      -0.7450      1.00000
     61      -0.4383      1.00000
     62      -0.3064      1.00000
     63      -0.1458      1.00000
     64      -0.1026      1.00000
     65       0.0399      0.89515
     66       0.1816      0.00293
     67       0.2326      0.00001
     68       0.5493      0.00000
     69       1.6161      0.00000
     70       2.1056      0.00000
     71       2.1854      0.00000
     72       2.2277      0.00000
     73       3.0123      0.00000
     74       3.0921      0.00000
     75       4.5663      0.00000
     76       4.6783      0.00000
     77       4.8874      0.00000
     78       5.4874      0.00000
     79       6.4585      0.00000
     80       6.7450      0.00000
     81       7.4125      0.00000
     82       7.4315      0.00000
     83       7.4981      0.00000
     84       7.5427      0.00000
     85       7.6896      0.00000
     86       7.8911      0.00000
     87       8.0112      0.00000
     88       8.0568      0.00000
     89       8.3618      0.00000
     90       8.6943      0.00000
     91       9.1555      0.00000
     92       9.3879      0.00000
     93       9.5730      0.00000
     94       9.6990      0.00000
     95       9.7605      0.00000
     96       9.8008      0.00000
     97       9.9871      0.00000
     98      10.2043      0.00000
     99      10.4924      0.00000
    100      10.6956      0.00000
    101      10.9851      0.00000
    102      11.1419      0.00000
    103      11.4656      0.00000
    104      11.6739      0.00000
    105      11.8781      0.00000
    106      12.0990      0.00000
    107      12.3897      0.00000
    108      12.4198      0.00000
    109      12.6063      0.00000
    110      12.6945      0.00000
    111      12.8262      0.00000
    112      12.8904      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.002  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.498   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.002   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.687  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.867   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.687
 -0.007  -0.001   0.006  -6.616   0.005  -0.006  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.784  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.670   0.006   0.001  -0.005   0.001  -6.768   0.006   0.001
  0.006  -6.498   0.003   0.001  -0.012   0.006  -6.600   0.003
  0.001   0.003  -6.476   0.006  -0.000   0.001   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.671   0.001  -0.012  -0.000
 -6.768   0.006   0.001  -0.005   0.001  -6.849   0.006   0.000
  0.006  -6.600   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.001   0.003  -6.580   0.006  -0.000   0.000   0.003  -6.667
 -0.005   0.001   0.006  -6.599   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.021  -0.070  -0.183  -0.008  -1.707  -0.015   0.047   0.007   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.021   4.626   0.071  -0.044  -0.211  -0.013  -2.690  -0.045   0.029   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.070   0.071   4.463   0.140  -0.044   0.050  -0.046  -2.921  -0.091   0.031   1.040  -0.174   0.006  -0.380   0.001   0.000
 -0.183  -0.044   0.140   4.574   0.017   0.021   0.029  -0.089  -2.655  -0.010   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.008  -0.211  -0.044   0.017   2.550   0.005   0.027   0.029  -0.013  -1.714  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.707  -0.013   0.050   0.021   0.005   2.466   0.009  -0.034   0.108  -0.004   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.015  -2.690  -0.046   0.029   0.027   0.009   2.641   0.029  -0.019   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.047  -0.045  -2.921  -0.089   0.029  -0.034   0.029   3.156   0.059  -0.020  -0.832   0.082  -0.004   0.418  -0.001   0.000
  0.007   0.029  -0.091  -2.655  -0.013   0.108  -0.019   0.059   2.617   0.007  -0.030   0.008   0.001   0.006   0.266   0.000
  0.005   0.039   0.031  -0.010  -1.714  -0.004   0.094  -0.020   0.007   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.030   0.001   2.415  -0.502   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.006  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.256   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.418   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.116   0.035   0.062  -0.114  -0.017  -0.072  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.007   0.035   0.003  -0.019  -0.033   0.004  -0.022  -0.001  -0.004  -0.001   0.002   0.002  -0.001   0.000
  0.116  -0.007   0.185  -0.010   0.065  -0.078   0.004  -0.108   0.006  -0.044   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.035   0.035  -0.010   0.100   0.030  -0.023  -0.022   0.006  -0.058  -0.020  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.003   0.065   0.030   0.108  -0.043  -0.001  -0.040  -0.018  -0.065   0.008  -0.002  -0.000  -0.002  -0.002   0.000
 -0.114  -0.019  -0.078  -0.023  -0.043   0.066   0.011   0.047   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.004  -0.022  -0.001   0.011   0.014  -0.003   0.014   0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.072   0.004  -0.108   0.006  -0.040   0.047  -0.003   0.057  -0.004   0.027  -0.014  -0.000   0.001   0.005   0.003  -0.000
 -0.021  -0.022   0.006  -0.058  -0.018   0.013   0.014  -0.004   0.030   0.012   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.043  -0.001  -0.044  -0.020  -0.065   0.029   0.000   0.027   0.012   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.000   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.095        -0.065
    CHARGE:  cpu time      0.4062: real time      0.4062
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7217: real time      2.7220
    STRESS:  cpu time      4.5614: real time      4.5620
    FORCOR:  cpu time      0.0609: real time      0.0609
    FORHAR:  cpu time      0.0138: real time      0.0137
    MIXING:  cpu time      0.1024: real time      0.1024
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35602.67776 35523.99134-42270.88543    -1.63487     0.16058    16.16352
  Hartree 37608.16228 37593.00730-36867.72295    -0.44925     0.07376     0.74141
  E(xc)    -562.83927  -563.20379  -568.86498    -0.01368    -0.00667     0.07735
  Local  -75424.31970-75354.06255 76808.53513     1.68693    -0.34277   -11.60828
  n-local    19.47284    19.62687    19.51190    -0.05339    -0.00871    -0.34838
  augment   623.16880   624.84700   665.77005     0.13979     0.05831     0.04099
  Kinetic  1843.45443  1866.00955  1952.67510     0.37440     0.10172    -4.85437
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.10019   -18.66162    10.14149     0.04993     0.03622     0.21224
  in kB     -56.01472   -54.72853    29.74173     0.14643     0.10623     0.62244
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.247E-01 0.138E-02 0.187E+04   -.794E-01 -.226E-01 -.187E+04   0.332E-01 0.154E-01 -.118E+01   -.213E-02 -.569E-03 0.621E-02
   -.486E-01 -.183E-01 0.187E+04   0.792E-01 -.253E-01 -.187E+04   -.204E-01 0.300E-01 -.117E+01   0.210E-02 -.107E-02 0.677E-02
   -.365E-01 -.157E-01 0.187E+04   -.212E-02 0.697E-01 -.187E+04   0.246E-01 -.346E-01 -.123E+01   -.453E-03 0.203E-02 0.594E-02
   -.501E-02 0.119E-01 0.187E+04   0.389E-02 -.218E-01 -.187E+04   0.816E-03 0.698E-02 -.232E+01   0.438E-03 -.392E-03 0.827E-02
   -.859E-01 0.117E+01 0.117E+03   0.725E-01 -.155E+01 -.117E+03   0.257E-01 0.394E+00 0.906E+00   0.673E-05 -.707E-03 -.544E-02
   -.358E+00 -.424E+00 0.117E+03   0.369E+00 0.413E+00 -.117E+03   0.601E-03 0.250E-01 0.989E+00   0.621E-05 -.397E-04 -.617E-02
   -.149E+01 -.400E+00 0.118E+03   0.176E+01 0.585E+00 -.117E+03   -.278E+00 -.203E+00 0.810E+00   0.567E-03 0.369E-03 -.566E-02
   0.128E+01 -.337E+00 0.118E+03   -.164E+01 0.545E+00 -.118E+03   0.359E+00 -.220E+00 0.854E+00   -.608E-03 0.389E-03 -.525E-02
   -.864E+01 0.199E+00 -.148E+04   0.880E+01 -.194E+00 0.148E+04   -.176E+00 -.587E-02 -.227E+01   -.184E-02 0.131E-02 -.546E-02
   0.170E+01 -.145E+01 -.160E+04   -.188E+01 0.136E+01 0.160E+04   0.211E+00 0.863E-01 0.724E+00   -.583E-02 -.197E-02 -.291E-02
   -.679E+00 0.158E+01 -.161E+04   0.611E+00 -.164E+01 0.161E+04   0.345E-01 0.966E-01 0.102E+01   -.763E-02 0.838E-03 0.939E-04
   0.197E+01 -.212E+00 -.161E+04   -.190E+01 0.364E+00 0.161E+04   -.110E+00 -.193E+00 0.102E+01   -.445E-02 0.873E-03 -.416E-02
   0.492E+02 -.193E+00 -.139E+04   -.883E+02 0.337E+00 0.140E+04   0.393E+02 -.138E+00 -.942E+01   0.322E-02 -.101E-02 -.782E-02
   -.748E+02 0.202E+00 -.251E+03   0.821E+02 -.223E+00 0.255E+03   -.742E+01 0.204E-01 -.314E+01   0.130E-03 -.561E-04 -.532E-03
 -----------------------------------------------------------------------------------------------
   -.320E+02 0.118E+00 0.144E+02   0.000E+00 0.858E-14 -.284E-12   0.320E+02 -.119E+00 -.144E+02   -.165E-01 -.219E-05 -.161E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.023717     -0.006417     -0.941544
      4.15779      0.80017      8.00000         0.012166     -0.014638     -0.936878
      2.77186      3.20067      8.00000        -0.014573      0.021513     -0.984246
      5.54372      3.20067      8.00000         0.000018     -0.003239     -1.574246
      5.54372      1.60033     10.26321         0.012260      0.008253      1.135270
      2.77186      1.60033     10.26321         0.010799      0.013871      0.978043
      6.92965      4.00083     10.26321        -0.002953     -0.017187      1.091929
      4.15779      4.00083     10.26321        -0.000267     -0.011295      1.140846
      2.78680      4.80090     12.72253        -0.018089      0.000603      0.016900
      5.55418      4.79928     12.65829         0.030223     -0.000986      0.006869
      1.40203      2.39835     12.66346        -0.041750      0.044395      0.006796
      4.17708      2.40453     12.66396        -0.045776     -0.038918      0.008249
      5.38158      0.00244     14.70185         0.152914      0.005160      0.098235
      3.52255      4.80084     15.06250        -0.071257     -0.001115     -0.046222
 -----------------------------------------------------------------------------------
    total drift:                                0.001540     -0.000028     -0.001428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26138109 eV

  energy  without entropy=      -80.23597248  energy(sigma->0) =      -80.24867679
 d Force = 0.1621636E-04[-0.557E-06, 0.330E-04]  d Energy = 0.1386878E-04 0.235E-05
 d Force = 0.2601025E+01[ 0.260E+01, 0.260E+01]  d Ewald  = 0.2601025E+01 0.223E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0360: real time      3.0369


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3249: real time      0.3250
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3655: real time      0.3656
     LOOP+:  cpu time     31.7308: real time     31.7385


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1335: real time      0.1336
    SETDIJ:  cpu time      2.9043: real time      2.9046
     EDDAV:  cpu time      2.3473: real time      2.3477
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3443: real time      0.3443
    MIXING:  cpu time      0.1018: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time      5.8320: real time      5.8328

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2226971E-03  (-0.2801077E-02)
 number of electron     127.0000015 magnetization       1.1579174
 augmentation part       37.9325945 magnetization       0.6022609

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024792 electrons x Angstroem
 Tr[quadrupol]      -638.603830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.307830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35753E-02    rms(broyden)= 0.35661E-02
  rms(prec ) = 0.36451E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81473467
  Ewald energy   TEWEN  =     28850.48074743
  -Hartree energ DENC   =    -38328.26137140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01788885
  PAW double counting   =     11055.31871604   -10749.15679946
  entropy T*S    EENTRO =        -0.02540778
  eigenvalues    EBANDS =      -440.66808545
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26160426 eV

  energy without entropy =      -80.23619649  energy(sigma->0) =      -80.24890038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1125
    SETDIJ:  cpu time      2.9020: real time      2.9026
     EDDAV:  cpu time      2.4006: real time      2.4011
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3355: real time      0.3355
    MIXING:  cpu time      0.1025: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      5.8536: real time      5.8550

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2607639E-04  (-0.3844982E-04)
 number of electron     127.0000015 magnetization       1.1577960
 augmentation part       37.9326678 magnetization       0.6016518

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025054 electrons x Angstroem
 Tr[quadrupol]      -638.602771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.311084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25931E-02    rms(broyden)= 0.25923E-02
  rms(prec ) = 0.28230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81147914
  Ewald energy   TEWEN  =     28850.48074743
  -Hartree energ DENC   =    -38328.23789055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01839075
  PAW double counting   =     11054.82182794   -10748.65732104
  entropy T*S    EENTRO =        -0.02538274
  eigenvalues    EBANDS =      -440.69145411
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26163034 eV

  energy without entropy =      -80.23624760  energy(sigma->0) =      -80.24893897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.9031: real time      2.9041
     EDDAV:  cpu time      2.3619: real time      2.3624
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3337
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8159: real time      5.8175

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4726593E-05  (-0.3065609E-05)
 number of electron     127.0000015 magnetization       1.1575846
 augmentation part       37.9327308 magnetization       0.6023233

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024219 electrons x Angstroem
 Tr[quadrupol]      -638.603903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000097 eV
 added-field ion interaction         -0.300725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28889E-02    rms(broyden)= 0.28888E-02
  rms(prec ) = 0.38572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  1.1927  0.3388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82184488
  Ewald energy   TEWEN  =     28850.48074743
  -Hartree energ DENC   =    -38328.25754783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01828517
  PAW double counting   =     11054.71323864   -10748.54782407
  entropy T*S    EENTRO =        -0.02543381
  eigenvalues    EBANDS =      -440.68291833
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26163507 eV

  energy without entropy =      -80.23620126  energy(sigma->0) =      -80.24891816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1101
    SETDIJ:  cpu time      2.8994: real time      2.9000
     EDDAV:  cpu time      2.3243: real time      2.3247
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3337
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.7728: real time      5.7740

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8443276E-05  (-0.2886952E-05)
 number of electron     127.0000015 magnetization       1.1573205
 augmentation part       37.9324759 magnetization       0.6016465

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025316 electrons x Angstroem
 Tr[quadrupol]      -638.603685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000106 eV
 added-field ion interaction         -0.314338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25755E-02    rms(broyden)= 0.25755E-02
  rms(prec ) = 0.32510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  1.7521  0.3862  0.1900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80822267
  Ewald energy   TEWEN  =     28850.48074743
  -Hartree energ DENC   =    -38328.26762364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01849291
  PAW double counting   =     11054.61705320   -10748.45075232
  entropy T*S    EENTRO =        -0.02535671
  eigenvalues    EBANDS =      -440.66038300
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26162662 eV

  energy without entropy =      -80.23626992  energy(sigma->0) =      -80.24894827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9220: real time      2.9226
     EDDAV:  cpu time      2.3253: real time      2.3257
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3492: real time      0.3495
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      5.8070: real time      5.8085

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.9911564E-05  (-0.1007806E-05)
 number of electron     127.0000015 magnetization       1.1571132
 augmentation part       37.9327146 magnetization       0.6011184

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024832 electrons x Angstroem
 Tr[quadrupol]      -638.603038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000102 eV
 added-field ion interaction         -0.308336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96824E-03    rms(broyden)= 0.96822E-03
  rms(prec ) = 0.10204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9020
  2.2621  0.8247  0.3378  0.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81422873
  Ewald energy   TEWEN  =     28850.48074743
  -Hartree energ DENC   =    -38328.24588410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01868027
  PAW double counting   =     11054.48734807   -10748.32031338
  entropy T*S    EENTRO =        -0.02541194
  eigenvalues    EBANDS =      -440.68898464
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26161671 eV

  energy without entropy =      -80.23620478  energy(sigma->0) =      -80.24891074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1282
    SETDIJ:  cpu time      2.9219: real time      2.9227
     EDDAV:  cpu time      2.0589: real time      2.0593
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3348: real time      0.3348
    MIXING:  cpu time      0.1068: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time      5.5512: real time      5.5527

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1209140E-05  (-0.2014212E-06)
 number of electron     127.0000015 magnetization       1.1570146
 augmentation part       37.9326962 magnetization       0.6014346

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024883 electrons x Angstroem
 Tr[quadrupol]      -638.603028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -0.308969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50550E-03    rms(broyden)= 0.50548E-03
  rms(prec ) = 0.53426E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8316
  2.3279  0.8998  0.1851  0.3726  0.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81359509
  Ewald energy   TEWEN  =     28850.48074743
  -Hartree energ DENC   =    -38328.24787338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01883041
  PAW double counting   =     11054.43382558   -10748.26625932
  entropy T*S    EENTRO =        -0.02538332
  eigenvalues    EBANDS =      -440.68707326
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26161792 eV

  energy without entropy =      -80.23623460  energy(sigma->0) =      -80.24892626


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.8999: real time      2.9004
     EDDAV:  cpu time      1.8564: real time      1.8569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8691: real time      4.8701

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.6216869E-06  (-0.3754058E-07)
 number of electron     127.0000015 magnetization       1.1570146
 augmentation part       37.9326962 magnetization       0.6014346

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024908 electrons x Angstroem
 Tr[quadrupol]      -638.602999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -0.309279 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81328461
  Ewald energy   TEWEN  =     28850.48074743
  -Hartree energ DENC   =    -38328.24806072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01884785
  PAW double counting   =     11054.42860718   -10748.26097866
  entropy T*S    EENTRO =        -0.02540095
  eigenvalues    EBANDS =      -440.68663812
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26161854 eV

  energy without entropy =      -80.23621759  energy(sigma->0) =      -80.24891807


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7273       2 -73.7220       3 -73.7293       4 -73.7537       5 -74.1070
       6 -73.9272       7 -74.1007       8 -74.1038       9 -74.6300      10 -73.6201
      11 -73.6103      12 -73.6133      13 -75.2031      14 -38.9582
 
 
 
 E-fermi :   0.0837     XC(G=0):  -5.6214     alpha+bet : -5.6936

 val. band max:        0.0620689463   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0843866508   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0223177045
 Fermi energy:         0.0836698098

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8454      1.00000
      2      -9.1633      1.00000
      3      -7.5802      1.00000
      4      -7.0616      1.00000
      5      -6.8149      1.00000
      6      -6.5782      1.00000
      7      -6.5635      1.00000
      8      -6.4842      1.00000
      9      -6.3449      1.00000
     10      -6.3414      1.00000
     11      -6.2911      1.00000
     12      -5.9062      1.00000
     13      -5.9018      1.00000
     14      -5.8325      1.00000
     15      -5.7639      1.00000
     16      -5.7498      1.00000
     17      -5.6597      1.00000
     18      -4.6383      1.00000
     19      -4.5395      1.00000
     20      -4.1166      1.00000
     21      -3.9941      1.00000
     22      -3.9512      1.00000
     23      -3.8761      1.00000
     24      -3.7584      1.00000
     25      -3.6240      1.00000
     26      -3.6223      1.00000
     27      -3.5280      1.00000
     28      -3.3098      1.00000
     29      -3.3057      1.00000
     30      -3.1836      1.00000
     31      -3.1826      1.00000
     32      -2.9670      1.00000
     33      -2.9165      1.00000
     34      -2.8586      1.00000
     35      -2.8355      1.00000
     36      -2.4145      1.00000
     37      -2.2465      1.00000
     38      -2.2085      1.00000
     39      -1.8939      1.00000
     40      -1.5458      1.00000
     41      -1.4342      1.00000
     42      -1.3970      1.00000
     43      -1.3853      1.00000
     44      -1.3356      1.00000
     45      -1.3274      1.00000
     46      -1.3020      1.00000
     47      -0.9214      1.00000
     48      -0.7539      1.00000
     49      -0.6746      1.00000
     50      -0.6022      1.00000
     51      -0.3562      1.00000
     52      -0.3207      1.00000
     53      -0.2456      1.00000
     54      -0.1897      1.00000
     55      -0.1791      1.00000
     56      -0.0997      1.00000
     57      -0.0886      1.00000
     58       0.0537      0.80150
     59       0.0844      0.49191
     60       0.0860      0.47406
     61       0.2350      0.00001
     62       0.2703      0.00000
     63       0.2741      0.00000
     64       0.4000      0.00000
     65       0.4012      0.00000
     66       0.4015      0.00000
     67       0.4864      0.00000
     68       0.9952      0.00000
     69       1.1523      0.00000
     70       1.2881      0.00000
     71       1.6304      0.00000
     72       2.7203      0.00000
     73       2.7730      0.00000
     74       2.7948      0.00000
     75       2.8042      0.00000
     76       2.8254      0.00000
     77       2.8706      0.00000
     78       5.2715      0.00000
     79       5.6826      0.00000
     80       5.8597      0.00000
     81       5.8984      0.00000
     82       5.9590      0.00000
     83       6.0854      0.00000
     84       6.1161      0.00000
     85       6.4525      0.00000
     86       6.5312      0.00000
     87       6.8310      0.00000
     88       6.8692      0.00000
     89       7.7745      0.00000
     90       8.0253      0.00000
     91       8.5922      0.00000
     92       9.1879      0.00000
     93       9.4501      0.00000
     94       9.8198      0.00000
     95      10.1802      0.00000
     96      10.6302      0.00000
     97      10.8075      0.00000
     98      10.9405      0.00000
     99      11.0570      0.00000
    100      11.0671      0.00000
    101      11.1129      0.00000
    102      11.1536      0.00000
    103      11.2834      0.00000
    104      11.4928      0.00000
    105      12.0129      0.00000
    106      12.0985      0.00000
    107      12.1503      0.00000
    108      12.2989      0.00000
    109      12.5147      0.00000
    110      12.5383      0.00000
    111      12.6191      0.00000
    112      12.8149      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8440      1.00000
      2      -7.4091      1.00000
      3      -7.3115      1.00000
      4      -6.7060      1.00000
      5      -6.0722      1.00000
      6      -6.0058      1.00000
      7      -5.7017      1.00000
      8      -5.6327      1.00000
      9      -5.5146      1.00000
     10      -5.5099      1.00000
     11      -5.3623      1.00000
     12      -5.3237      1.00000
     13      -5.0431      1.00000
     14      -5.0008      1.00000
     15      -4.8154      1.00000
     16      -4.7088      1.00000
     17      -4.6391      1.00000
     18      -4.6169      1.00000
     19      -4.3917      1.00000
     20      -4.3020      1.00000
     21      -4.2150      1.00000
     22      -4.1658      1.00000
     23      -4.1355      1.00000
     24      -4.1042      1.00000
     25      -3.9368      1.00000
     26      -3.7151      1.00000
     27      -3.6070      1.00000
     28      -3.5831      1.00000
     29      -3.4711      1.00000
     30      -3.3623      1.00000
     31      -3.3327      1.00000
     32      -3.2927      1.00000
     33      -3.1747      1.00000
     34      -3.0444      1.00000
     35      -3.0063      1.00000
     36      -2.9676      1.00000
     37      -2.9311      1.00000
     38      -2.8996      1.00000
     39      -2.8228      1.00000
     40      -2.6520      1.00000
     41      -2.6091      1.00000
     42      -2.5160      1.00000
     43      -2.4292      1.00000
     44      -2.1724      1.00000
     45      -2.1478      1.00000
     46      -2.0615      1.00000
     47      -1.8402      1.00000
     48      -1.8279      1.00000
     49      -1.7428      1.00000
     50      -1.7256      1.00000
     51      -1.6212      1.00000
     52      -1.5774      1.00000
     53      -1.5283      1.00000
     54      -1.4497      1.00000
     55      -1.4469      1.00000
     56      -1.2875      1.00000
     57      -0.9060      1.00000
     58      -0.8654      1.00000
     59      -0.8099      1.00000
     60      -0.7270      1.00000
     61      -0.5163      1.00000
     62      -0.4524      1.00000
     63      -0.2012      1.00000
     64      -0.1222      1.00000
     65      -0.0338      0.99955
     66       0.0474      0.84727
     67       0.1403      0.05472
     68       0.5103      0.00000
     69       1.5353      0.00000
     70       2.0539      0.00000
     71       2.1391      0.00000
     72       2.2062      0.00000
     73       3.0212      0.00000
     74       3.0420      0.00000
     75       4.5820      0.00000
     76       4.7038      0.00000
     77       4.8439      0.00000
     78       5.4566      0.00000
     79       6.3682      0.00000
     80       6.8676      0.00000
     81       7.3262      0.00000
     82       7.4396      0.00000
     83       7.5216      0.00000
     84       7.5913      0.00000
     85       7.8691      0.00000
     86       7.9930      0.00000
     87       8.0101      0.00000
     88       8.0351      0.00000
     89       8.3035      0.00000
     90       8.6004      0.00000
     91       9.2016      0.00000
     92       9.4483      0.00000
     93       9.4655      0.00000
     94       9.6677      0.00000
     95       9.7274      0.00000
     96       9.8912      0.00000
     97      10.0372      0.00000
     98      10.1085      0.00000
     99      10.5199      0.00000
    100      10.7129      0.00000
    101      11.0349      0.00000
    102      11.1749      0.00000
    103      11.4882      0.00000
    104      11.5675      0.00000
    105      11.9091      0.00000
    106      12.1427      0.00000
    107      12.2967      0.00000
    108      12.5696      0.00000
    109      12.6028      0.00000
    110      12.7426      0.00000
    111      12.8191      0.00000
    112      12.9039      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8440      1.00000
      2      -7.4184      1.00000
      3      -7.3153      1.00000
      4      -6.6843      1.00000
      5      -6.0653      1.00000
      6      -6.0437      1.00000
      7      -5.6854      1.00000
      8      -5.6114      1.00000
      9      -5.5216      1.00000
     10      -5.4953      1.00000
     11      -5.3671      1.00000
     12      -5.3199      1.00000
     13      -5.0549      1.00000
     14      -4.9997      1.00000
     15      -4.8974      1.00000
     16      -4.7220      1.00000
     17      -4.6332      1.00000
     18      -4.6021      1.00000
     19      -4.4210      1.00000
     20      -4.3200      1.00000
     21      -4.2016      1.00000
     22      -4.1699      1.00000
     23      -4.1205      1.00000
     24      -4.0829      1.00000
     25      -3.8534      1.00000
     26      -3.6994      1.00000
     27      -3.6286      1.00000
     28      -3.5769      1.00000
     29      -3.4610      1.00000
     30      -3.3542      1.00000
     31      -3.3181      1.00000
     32      -3.2941      1.00000
     33      -3.1720      1.00000
     34      -3.0380      1.00000
     35      -3.0050      1.00000
     36      -2.9647      1.00000
     37      -2.9330      1.00000
     38      -2.8935      1.00000
     39      -2.7960      1.00000
     40      -2.6484      1.00000
     41      -2.6211      1.00000
     42      -2.5218      1.00000
     43      -2.5132      1.00000
     44      -2.1674      1.00000
     45      -2.1479      1.00000
     46      -2.0596      1.00000
     47      -1.8445      1.00000
     48      -1.8116      1.00000
     49      -1.7390      1.00000
     50      -1.7263      1.00000
     51      -1.6194      1.00000
     52      -1.5822      1.00000
     53      -1.5257      1.00000
     54      -1.4498      1.00000
     55      -1.4470      1.00000
     56      -1.2825      1.00000
     57      -0.9115      1.00000
     58      -0.8556      1.00000
     59      -0.8138      1.00000
     60      -0.7245      1.00000
     61      -0.5259      1.00000
     62      -0.4465      1.00000
     63      -0.2018      1.00000
     64      -0.1239      1.00000
     65      -0.0288      0.99926
     66       0.0542      0.79753
     67       0.1379      0.06270
     68       0.4873      0.00000
     69       1.5301      0.00000
     70       2.0526      0.00000
     71       2.1379      0.00000
     72       2.1970      0.00000
     73       3.0229      0.00000
     74       3.0438      0.00000
     75       4.5314      0.00000
     76       4.7242      0.00000
     77       4.8448      0.00000
     78       5.4810      0.00000
     79       6.3821      0.00000
     80       6.8689      0.00000
     81       7.3222      0.00000
     82       7.4423      0.00000
     83       7.4955      0.00000
     84       7.5970      0.00000
     85       7.8661      0.00000
     86       8.0039      0.00000
     87       8.0161      0.00000
     88       8.0442      0.00000
     89       8.3456      0.00000
     90       8.5304      0.00000
     91       9.1540      0.00000
     92       9.4247      0.00000
     93       9.5498      0.00000
     94       9.6896      0.00000
     95       9.7532      0.00000
     96       9.9305      0.00000
     97      10.0586      0.00000
     98      10.0720      0.00000
     99      10.4733      0.00000
    100      10.6616      0.00000
    101      11.0320      0.00000
    102      11.1632      0.00000
    103      11.4174      0.00000
    104      11.6512      0.00000
    105      11.9508      0.00000
    106      12.1756      0.00000
    107      12.3291      0.00000
    108      12.5180      0.00000
    109      12.7321      0.00000
    110      12.7527      0.00000
    111      12.7878      0.00000
    112      12.8599      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8442      1.00000
      2      -7.4185      1.00000
      3      -7.3098      1.00000
      4      -6.6896      1.00000
      5      -6.0694      1.00000
      6      -6.0355      1.00000
      7      -5.6979      1.00000
      8      -5.6260      1.00000
      9      -5.5153      1.00000
     10      -5.4974      1.00000
     11      -5.3777      1.00000
     12      -5.2859      1.00000
     13      -5.0456      1.00000
     14      -4.9939      1.00000
     15      -4.8625      1.00000
     16      -4.7298      1.00000
     17      -4.6405      1.00000
     18      -4.5931      1.00000
     19      -4.4117      1.00000
     20      -4.2542      1.00000
     21      -4.2322      1.00000
     22      -4.1683      1.00000
     23      -4.1138      1.00000
     24      -4.0211      1.00000
     25      -3.9587      1.00000
     26      -3.7842      1.00000
     27      -3.5913      1.00000
     28      -3.5614      1.00000
     29      -3.4561      1.00000
     30      -3.3568      1.00000
     31      -3.3238      1.00000
     32      -3.2912      1.00000
     33      -3.1658      1.00000
     34      -3.0371      1.00000
     35      -3.0122      1.00000
     36      -2.9831      1.00000
     37      -2.9333      1.00000
     38      -2.9015      1.00000
     39      -2.7884      1.00000
     40      -2.6535      1.00000
     41      -2.6399      1.00000
     42      -2.5654      1.00000
     43      -2.5156      1.00000
     44      -2.2020      1.00000
     45      -2.1590      1.00000
     46      -2.1349      1.00000
     47      -1.8406      1.00000
     48      -1.8063      1.00000
     49      -1.7440      1.00000
     50      -1.7265      1.00000
     51      -1.6152      1.00000
     52      -1.5770      1.00000
     53      -1.4499      1.00000
     54      -1.4469      1.00000
     55      -1.4145      1.00000
     56      -1.0448      1.00000
     57      -1.0385      1.00000
     58      -0.8890      1.00000
     59      -0.8334      1.00000
     60      -0.8044      1.00000
     61      -0.4914      1.00000
     62      -0.3569      1.00000
     63      -0.2013      1.00000
     64      -0.1624      1.00000
     65      -0.0326      0.99950
     66       0.0621      0.72939
     67       0.1402      0.05495
     68       0.4945      0.00000
     69       1.5656      0.00000
     70       2.0434      0.00000
     71       2.1215      0.00000
     72       2.1667      0.00000
     73       2.9890      0.00000
     74       3.0545      0.00000
     75       4.5386      0.00000
     76       4.6544      0.00000
     77       4.8480      0.00000
     78       5.4516      0.00000
     79       6.4606      0.00000
     80       6.7690      0.00000
     81       7.4322      0.00000
     82       7.4570      0.00000
     83       7.4724      0.00000
     84       7.5159      0.00000
     85       7.8050      0.00000
     86       7.9935      0.00000
     87       8.0281      0.00000
     88       8.0356      0.00000
     89       8.3411      0.00000
     90       8.6845      0.00000
     91       9.1894      0.00000
     92       9.4034      0.00000
     93       9.5785      0.00000
     94       9.7442      0.00000
     95       9.7863      0.00000
     96       9.8599      0.00000
     97      10.0284      0.00000
     98      10.2301      0.00000
     99      10.5260      0.00000
    100      10.7147      0.00000
    101      11.1266      0.00000
    102      11.2670      0.00000
    103      11.4660      0.00000
    104      11.6924      0.00000
    105      11.9133      0.00000
    106      12.1179      0.00000
    107      12.4015      0.00000
    108      12.4616      0.00000
    109      12.6256      0.00000
    110      12.7460      0.00000
    111      12.8601      0.00000
    112      12.8783      0.00000
 Fermi energy:         0.0836698098

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8329      1.00000
      2      -9.1467      1.00000
      3      -7.5730      1.00000
      4      -7.0155      1.00000
      5      -6.7845      1.00000
      6      -6.4975      1.00000
      7      -6.4727      1.00000
      8      -6.4132      1.00000
      9      -6.3121      1.00000
     10      -6.3088      1.00000
     11      -6.2530      1.00000
     12      -5.8878      1.00000
     13      -5.8838      1.00000
     14      -5.8149      1.00000
     15      -5.7062      1.00000
     16      -5.6915      1.00000
     17      -5.6022      1.00000
     18      -4.6136      1.00000
     19      -4.5187      1.00000
     20      -4.0922      1.00000
     21      -3.9454      1.00000
     22      -3.8883      1.00000
     23      -3.8077      1.00000
     24      -3.6843      1.00000
     25      -3.4994      1.00000
     26      -3.4989      1.00000
     27      -3.4631      1.00000
     28      -3.2570      1.00000
     29      -3.2508      1.00000
     30      -3.1566      1.00000
     31      -3.1552      1.00000
     32      -2.9433      1.00000
     33      -2.8491      1.00000
     34      -2.7861      1.00000
     35      -2.7806      1.00000
     36      -2.3781      1.00000
     37      -2.2232      1.00000
     38      -2.1834      1.00000
     39      -1.8232      1.00000
     40      -1.5137      1.00000
     41      -1.3879      1.00000
     42      -1.3265      1.00000
     43      -1.3145      1.00000
     44      -1.3050      1.00000
     45      -1.2566      1.00000
     46      -1.2278      1.00000
     47      -0.8773      1.00000
     48      -0.7223      1.00000
     49      -0.6450      1.00000
     50      -0.5562      1.00000
     51      -0.2871      1.00000
     52      -0.2550      1.00000
     53      -0.1904      1.00000
     54      -0.1407      1.00000
     55      -0.1294      1.00000
     56      -0.0347      0.99959
     57      -0.0223      0.99864
     58       0.2128      0.00013
     59       0.2232      0.00004
     60       0.2265      0.00003
     61       0.2846      0.00000
     62       0.3073      0.00000
     63       0.3114      0.00000
     64       0.4445      0.00000
     65       0.4815      0.00000
     66       0.4848      0.00000
     67       0.5100      0.00000
     68       1.0131      0.00000
     69       1.1598      0.00000
     70       1.2984      0.00000
     71       1.6466      0.00000
     72       2.7558      0.00000
     73       2.8104      0.00000
     74       2.8360      0.00000
     75       2.8465      0.00000
     76       2.8835      0.00000
     77       2.9110      0.00000
     78       5.2257      0.00000
     79       5.6426      0.00000
     80       5.8785      0.00000
     81       5.9257      0.00000
     82       6.0191      0.00000
     83       6.1085      0.00000
     84       6.1413      0.00000
     85       6.3804      0.00000
     86       6.5060      0.00000
     87       6.8737      0.00000
     88       6.9201      0.00000
     89       7.7931      0.00000
     90       7.9278      0.00000
     91       8.5462      0.00000
     92       9.1907      0.00000
     93       9.4624      0.00000
     94       9.8267      0.00000
     95      10.2012      0.00000
     96      10.6469      0.00000
     97      10.8066      0.00000
     98      10.9080      0.00000
     99      11.0450      0.00000
    100      11.0616      0.00000
    101      11.1040      0.00000
    102      11.1441      0.00000
    103      11.2279      0.00000
    104      11.4753      0.00000
    105      11.9633      0.00000
    106      12.0175      0.00000
    107      12.0729      0.00000
    108      12.1851      0.00000
    109      12.4110      0.00000
    110      12.4256      0.00000
    111      12.4995      0.00000
    112      12.7201      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8315      1.00000
      2      -7.3895      1.00000
      3      -7.2889      1.00000
      4      -6.6941      1.00000
      5      -6.0522      1.00000
      6      -5.9802      1.00000
      7      -5.6533      1.00000
      8      -5.5650      1.00000
      9      -5.4778      1.00000
     10      -5.4634      1.00000
     11      -5.3172      1.00000
     12      -5.2774      1.00000
     13      -4.9566      1.00000
     14      -4.8942      1.00000
     15      -4.7589      1.00000
     16      -4.6661      1.00000
     17      -4.5989      1.00000
     18      -4.5775      1.00000
     19      -4.3538      1.00000
     20      -4.2729      1.00000
     21      -4.1443      1.00000
     22      -4.1094      1.00000
     23      -4.0703      1.00000
     24      -4.0501      1.00000
     25      -3.8703      1.00000
     26      -3.6645      1.00000
     27      -3.5738      1.00000
     28      -3.5332      1.00000
     29      -3.4321      1.00000
     30      -3.3152      1.00000
     31      -3.3002      1.00000
     32      -3.2399      1.00000
     33      -3.1469      1.00000
     34      -3.0023      1.00000
     35      -2.9704      1.00000
     36      -2.9254      1.00000
     37      -2.8943      1.00000
     38      -2.8637      1.00000
     39      -2.7744      1.00000
     40      -2.6072      1.00000
     41      -2.5404      1.00000
     42      -2.4373      1.00000
     43      -2.4002      1.00000
     44      -2.0861      1.00000
     45      -2.0362      1.00000
     46      -1.9834      1.00000
     47      -1.8010      1.00000
     48      -1.7770      1.00000
     49      -1.7151      1.00000
     50      -1.6627      1.00000
     51      -1.5825      1.00000
     52      -1.5219      1.00000
     53      -1.4939      1.00000
     54      -1.3989      1.00000
     55      -1.3811      1.00000
     56      -1.2263      1.00000
     57      -0.8485      1.00000
     58      -0.7768      1.00000
     59      -0.7627      1.00000
     60      -0.6659      1.00000
     61      -0.4689      1.00000
     62      -0.3887      1.00000
     63      -0.1479      1.00000
     64      -0.0667      0.99999
     65       0.0368      0.90760
     66       0.1717      0.00640
     67       0.2309      0.00002
     68       0.5665      0.00000
     69       1.5856      0.00000
     70       2.1267      0.00000
     71       2.2017      0.00000
     72       2.2591      0.00000
     73       3.0480      0.00000
     74       3.0761      0.00000
     75       4.6038      0.00000
     76       4.7352      0.00000
     77       4.8812      0.00000
     78       5.4899      0.00000
     79       6.3626      0.00000
     80       6.8261      0.00000
     81       7.2740      0.00000
     82       7.4740      0.00000
     83       7.5476      0.00000
     84       7.5666      0.00000
     85       7.7372      0.00000
     86       7.8474      0.00000
     87       8.0071      0.00000
     88       8.0411      0.00000
     89       8.3208      0.00000
     90       8.5980      0.00000
     91       9.1680      0.00000
     92       9.4202      0.00000
     93       9.4625      0.00000
     94       9.6128      0.00000
     95       9.7081      0.00000
     96       9.8352      0.00000
     97       9.9653      0.00000
     98      10.0588      0.00000
     99      10.4975      0.00000
    100      10.6604      0.00000
    101      10.8863      0.00000
    102      11.0159      0.00000
    103      11.4623      0.00000
    104      11.5450      0.00000
    105      11.8579      0.00000
    106      12.1179      0.00000
    107      12.2634      0.00000
    108      12.5224      0.00000
    109      12.5545      0.00000
    110      12.6835      0.00000
    111      12.7854      0.00000
    112      12.8912      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8315      1.00000
      2      -7.3982      1.00000
      3      -7.2928      1.00000
      4      -6.6728      1.00000
      5      -6.0459      1.00000
      6      -6.0167      1.00000
      7      -5.6319      1.00000
      8      -5.5495      1.00000
      9      -5.4827      1.00000
     10      -5.4493      1.00000
     11      -5.3203      1.00000
     12      -5.2733      1.00000
     13      -4.9776      1.00000
     14      -4.8938      1.00000
     15      -4.8381      1.00000
     16      -4.6787      1.00000
     17      -4.5965      1.00000
     18      -4.5629      1.00000
     19      -4.3687      1.00000
     20      -4.2907      1.00000
     21      -4.1260      1.00000
     22      -4.1115      1.00000
     23      -4.0888      1.00000
     24      -4.0002      1.00000
     25      -3.7939      1.00000
     26      -3.6527      1.00000
     27      -3.5993      1.00000
     28      -3.5218      1.00000
     29      -3.4252      1.00000
     30      -3.3041      1.00000
     31      -3.2857      1.00000
     32      -3.2388      1.00000
     33      -3.1457      1.00000
     34      -2.9963      1.00000
     35      -2.9698      1.00000
     36      -2.9218      1.00000
     37      -2.8952      1.00000
     38      -2.8571      1.00000
     39      -2.7480      1.00000
     40      -2.6014      1.00000
     41      -2.5568      1.00000
     42      -2.4841      1.00000
     43      -2.4413      1.00000
     44      -2.0816      1.00000
     45      -2.0395      1.00000
     46      -1.9823      1.00000
     47      -1.7974      1.00000
     48      -1.7691      1.00000
     49      -1.7080      1.00000
     50      -1.6651      1.00000
     51      -1.5816      1.00000
     52      -1.5264      1.00000
     53      -1.4916      1.00000
     54      -1.3988      1.00000
     55      -1.3804      1.00000
     56      -1.2218      1.00000
     57      -0.8529      1.00000
     58      -0.7700      1.00000
     59      -0.7637      1.00000
     60      -0.6649      1.00000
     61      -0.4772      1.00000
     62      -0.3857      1.00000
     63      -0.1495      1.00000
     64      -0.0666      0.99999
     65       0.0432      0.87359
     66       0.1803      0.00313
     67       0.2296      0.00002
     68       0.5406      0.00000
     69       1.5808      0.00000
     70       2.1259      0.00000
     71       2.2015      0.00000
     72       2.2499      0.00000
     73       3.0474      0.00000
     74       3.0802      0.00000
     75       4.5542      0.00000
     76       4.7558      0.00000
     77       4.8824      0.00000
     78       5.5118      0.00000
     79       6.3781      0.00000
     80       6.8258      0.00000
     81       7.2780      0.00000
     82       7.4767      0.00000
     83       7.5292      0.00000
     84       7.5550      0.00000
     85       7.7286      0.00000
     86       7.8798      0.00000
     87       8.0021      0.00000
     88       8.0408      0.00000
     89       8.3662      0.00000
     90       8.5319      0.00000
     91       9.1380      0.00000
     92       9.3915      0.00000
     93       9.5284      0.00000
     94       9.6499      0.00000
     95       9.7076      0.00000
     96       9.8676      0.00000
     97       9.9918      0.00000
     98      10.0405      0.00000
     99      10.4487      0.00000
    100      10.6313      0.00000
    101      10.8855      0.00000
    102      10.9929      0.00000
    103      11.3689      0.00000
    104      11.6175      0.00000
    105      11.9285      0.00000
    106      12.1526      0.00000
    107      12.2916      0.00000
    108      12.4771      0.00000
    109      12.6715      0.00000
    110      12.6988      0.00000
    111      12.7424      0.00000
    112      12.8560      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8317      1.00000
      2      -7.3988      1.00000
      3      -7.2876      1.00000
      4      -6.6774      1.00000
      5      -6.0499      1.00000
      6      -6.0104      1.00000
      7      -5.6489      1.00000
      8      -5.5624      1.00000
      9      -5.4735      1.00000
     10      -5.4543      1.00000
     11      -5.3320      1.00000
     12      -5.2394      1.00000
     13      -4.9609      1.00000
     14      -4.8887      1.00000
     15      -4.8045      1.00000
     16      -4.6879      1.00000
     17      -4.6007      1.00000
     18      -4.5548      1.00000
     19      -4.3664      1.00000
     20      -4.2043      1.00000
     21      -4.1779      1.00000
     22      -4.1020      1.00000
     23      -4.0746      1.00000
     24      -3.9545      1.00000
     25      -3.9045      1.00000
     26      -3.7263      1.00000
     27      -3.5631      1.00000
     28      -3.5045      1.00000
     29      -3.4212      1.00000
     30      -3.3055      1.00000
     31      -3.2940      1.00000
     32      -3.2370      1.00000
     33      -3.1395      1.00000
     34      -2.9941      1.00000
     35      -2.9724      1.00000
     36      -2.9413      1.00000
     37      -2.8958      1.00000
     38      -2.8659      1.00000
     39      -2.7392      1.00000
     40      -2.6130      1.00000
     41      -2.5995      1.00000
     42      -2.5132      1.00000
     43      -2.4358      1.00000
     44      -2.1436      1.00000
     45      -2.0562      1.00000
     46      -2.0088      1.00000
     47      -1.7879      1.00000
     48      -1.7725      1.00000
     49      -1.7000      1.00000
     50      -1.6754      1.00000
     51      -1.5784      1.00000
     52      -1.5203      1.00000
     53      -1.3952      1.00000
     54      -1.3854      1.00000
     55      -1.3792      1.00000
     56      -0.9829      1.00000
     57      -0.9752      1.00000
     58      -0.8230      1.00000
     59      -0.7627      1.00000
     60      -0.7458      1.00000
     61      -0.4389      1.00000
     62      -0.3068      1.00000
     63      -0.1464      1.00000
     64      -0.1033      1.00000
     65       0.0393      0.89550
     66       0.1810      0.00297
     67       0.2318      0.00001
     68       0.5487      0.00000
     69       1.6151      0.00000
     70       2.1052      0.00000
     71       2.1853      0.00000
     72       2.2268      0.00000
     73       3.0124      0.00000
     74       3.0913      0.00000
     75       4.5658      0.00000
     76       4.6775      0.00000
     77       4.8863      0.00000
     78       5.4864      0.00000
     79       6.4544      0.00000
     80       6.7365      0.00000
     81       7.3990      0.00000
     82       7.4233      0.00000
     83       7.4972      0.00000
     84       7.5409      0.00000
     85       7.6635      0.00000
     86       7.8535      0.00000
     87       8.0104      0.00000
     88       8.0559      0.00000
     89       8.3598      0.00000
     90       8.6902      0.00000
     91       9.1437      0.00000
     92       9.3792      0.00000
     93       9.5674      0.00000
     94       9.6825      0.00000
     95       9.7465      0.00000
     96       9.7939      0.00000
     97       9.9755      0.00000
     98      10.1960      0.00000
     99      10.4836      0.00000
    100      10.6862      0.00000
    101      10.9469      0.00000
    102      11.1088      0.00000
    103      11.4621      0.00000
    104      11.6679      0.00000
    105      11.8681      0.00000
    106      12.0883      0.00000
    107      12.3809      0.00000
    108      12.4076      0.00000
    109      12.5987      0.00000
    110      12.6800      0.00000
    111      12.8114      0.00000
    112      12.8877      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.002  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.498   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.002   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.687  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.867   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.687
 -0.007  -0.001   0.006  -6.616   0.005  -0.006  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.670   0.006   0.001  -0.005   0.001  -6.768   0.006   0.001
  0.006  -6.498   0.003   0.001  -0.012   0.006  -6.601   0.003
  0.001   0.003  -6.477   0.006  -0.000   0.001   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.671   0.001  -0.012  -0.000
 -6.768   0.006   0.001  -0.005   0.001  -6.849   0.006   0.000
  0.006  -6.601   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.001   0.003  -6.580   0.006  -0.000   0.000   0.003  -6.667
 -0.005   0.001   0.006  -6.599   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.021  -0.070  -0.182  -0.008  -1.707  -0.015   0.046   0.007   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.021   4.627   0.071  -0.044  -0.210  -0.013  -2.690  -0.045   0.029   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.070   0.071   4.463   0.139  -0.044   0.049  -0.046  -2.921  -0.091   0.030   1.040  -0.174   0.006  -0.380   0.001   0.000
 -0.182  -0.044   0.139   4.575   0.017   0.021   0.029  -0.089  -2.656  -0.010   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.008  -0.210  -0.044   0.017   2.550   0.005   0.027   0.029  -0.012  -1.714  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.707  -0.013   0.049   0.021   0.005   2.466   0.009  -0.033   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.015  -2.690  -0.046   0.029   0.027   0.009   2.641   0.029  -0.019   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.045  -2.921  -0.089   0.029  -0.033   0.029   3.156   0.059  -0.020  -0.832   0.082  -0.004   0.418  -0.001   0.000
  0.007   0.029  -0.091  -2.656  -0.012   0.108  -0.019   0.059   2.617   0.007  -0.030   0.008   0.001   0.006   0.266   0.000
  0.005   0.039   0.030  -0.010  -1.714  -0.003   0.094  -0.020   0.007   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.030   0.001   2.416  -0.502   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.006  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.256   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.418   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.116   0.035   0.062  -0.114  -0.017  -0.072  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.007   0.035   0.003  -0.019  -0.033   0.004  -0.022  -0.001  -0.004  -0.001   0.002   0.002  -0.001   0.000
  0.116  -0.007   0.185  -0.010   0.066  -0.078   0.004  -0.108   0.006  -0.044   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.035   0.035  -0.010   0.099   0.030  -0.023  -0.022   0.006  -0.058  -0.020  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.003   0.066   0.030   0.108  -0.043  -0.001  -0.041  -0.018  -0.065   0.008  -0.002  -0.000  -0.002  -0.002   0.000
 -0.114  -0.019  -0.078  -0.023  -0.043   0.066   0.011   0.047   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.004  -0.022  -0.001   0.011   0.014  -0.003   0.014   0.000   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.072   0.004  -0.108   0.006  -0.041   0.047  -0.003   0.057  -0.004   0.027  -0.014  -0.000   0.001   0.005   0.003  -0.000
 -0.021  -0.022   0.006  -0.058  -0.018   0.013   0.014  -0.004   0.029   0.012   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.043  -0.001  -0.044  -0.020  -0.065   0.029   0.000   0.027   0.012   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.002   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.090        -0.081
    CHARGE:  cpu time      0.4260: real time      0.4263
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7220: real time      2.7230
    STRESS:  cpu time      4.4609: real time      4.4615
    FORCOR:  cpu time      0.0609: real time      0.0609
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35597.29280 35518.60746-42265.43317    -1.57894     0.15930    16.30465
  Hartree 37602.95381 37587.81054-36862.49482    -0.42337     0.07535     0.78950
  E(xc)    -562.83456  -563.19901  -568.86112    -0.01339    -0.00667     0.07805
  Local  -75413.70721-75343.46875 76797.84839     1.60955    -0.34382   -11.77529
  n-local    19.45701    19.61218    19.46795    -0.05224    -0.00887    -0.34814
  augment   623.16607   624.84433   665.78472     0.13655     0.05829     0.03280
  Kinetic  1843.43135  1865.99007  1952.68469     0.37080     0.10222    -4.87490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.11805   -18.68051    10.11931     0.04896     0.03582     0.20668
  in kB     -56.06710   -54.78394    29.67668     0.14357     0.10504     0.60612
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.228E-01 -.429E-04 0.187E+04   -.797E-01 -.222E-01 -.187E+04   0.330E-01 0.153E-01 -.118E+01   0.642E-03 0.591E-03 0.474E-03
   -.459E-01 -.197E-01 0.187E+04   0.796E-01 -.257E-01 -.187E+04   -.206E-01 0.301E-01 -.117E+01   -.642E-03 0.518E-03 0.490E-03
   -.360E-01 -.130E-01 0.187E+04   -.287E-02 0.699E-01 -.187E+04   0.245E-01 -.345E-01 -.123E+01   -.591E-04 -.918E-03 0.324E-03
   -.480E-02 0.120E-01 0.187E+04   0.452E-02 -.220E-01 -.187E+04   0.667E-03 0.702E-02 -.232E+01   0.609E-04 -.183E-03 -.279E-03
   -.937E-01 0.117E+01 0.117E+03   0.805E-01 -.156E+01 -.117E+03   0.254E-01 0.394E+00 0.909E+00   0.653E-04 0.299E-03 0.525E-02
   -.325E+00 -.427E+00 0.117E+03   0.336E+00 0.416E+00 -.117E+03   -.191E-03 0.252E-01 0.992E+00   -.199E-03 0.797E-04 0.531E-02
   -.149E+01 -.396E+00 0.117E+03   0.177E+01 0.582E+00 -.117E+03   -.279E+00 -.203E+00 0.813E+00   -.161E-03 -.226E-03 0.522E-02
   0.129E+01 -.342E+00 0.118E+03   -.164E+01 0.550E+00 -.117E+03   0.358E+00 -.219E+00 0.857E+00   0.170E-03 -.146E-03 0.506E-02
   -.851E+01 0.205E+00 -.148E+04   0.867E+01 -.199E+00 0.148E+04   -.180E+00 -.609E-02 -.227E+01   0.118E-02 -.136E-03 -.974E-03
   0.167E+01 -.146E+01 -.160E+04   -.185E+01 0.137E+01 0.160E+04   0.207E+00 0.870E-01 0.722E+00   0.684E-03 0.842E-03 -.712E-03
   -.715E+00 0.159E+01 -.161E+04   0.636E+00 -.164E+01 0.161E+04   0.371E-01 0.921E-01 0.101E+01   0.257E-02 -.132E-02 -.251E-02
   0.193E+01 -.209E+00 -.161E+04   -.186E+01 0.361E+00 0.161E+04   -.106E+00 -.188E+00 0.102E+01   0.193E-02 0.284E-03 -.531E-03
   0.491E+02 -.207E+00 -.139E+04   -.883E+02 0.359E+00 0.140E+04   0.393E+02 -.147E+00 -.944E+01   0.340E-02 0.175E-03 0.617E-02
   -.748E+02 0.218E+00 -.251E+03   0.822E+02 -.240E+00 0.255E+03   -.742E+01 0.219E-01 -.314E+01   -.265E-03 -.330E-05 0.972E-04
 -----------------------------------------------------------------------------------------------
   -.320E+02 0.126E+00 0.144E+02   0.000E+00 0.713E-14 -.142E-11   0.320E+02 -.126E+00 -.144E+02   0.937E-02 -.140E-03 0.234E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.023267     -0.006296     -0.941840
      4.15779      0.80017      8.00000         0.012504     -0.014715     -0.936893
      2.77186      3.20067      8.00000        -0.014315      0.021484     -0.984664
      5.54372      3.20067      8.00000         0.000489     -0.003240     -1.574361
      5.54372      1.60033     10.26321         0.012220      0.008452      1.138557
      2.77186      1.60033     10.26321         0.010204      0.013940      0.981448
      6.92965      4.00083     10.26321        -0.002987     -0.017366      1.095670
      4.15779      4.00083     10.26321        -0.000193     -0.011388      1.143194
      2.78653      4.80097     12.72323        -0.020332      0.000414      0.016676
      5.55378      4.79926     12.65885         0.027861     -0.000224      0.004440
      1.40123      2.39862     12.66423        -0.039288      0.041297      0.002692
      4.17621      2.40433     12.66446        -0.042649     -0.036301      0.006354
      5.38272      0.00259     14.70273         0.147889      0.005042      0.094755
      3.52384      4.80081     15.06290        -0.068136     -0.001098     -0.046028
 -----------------------------------------------------------------------------------
    total drift:                               -0.000505      0.000030      0.000399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26161854 eV

  energy  without entropy=      -80.23621759  energy(sigma->0) =      -80.24891807
 d Force = 0.2563697E-03[ 0.249E-03, 0.264E-03]  d Energy = 0.2374564E-03 0.189E-04
 d Force = 0.5316581E+01[ 0.532E+01, 0.532E+01]  d Ewald  = 0.5316581E+01 0.560E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0366: real time      3.0368


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000237  1 .order   -0.000256   -0.000264   -0.000249
  (g-gl).g = 0.149E-02      g.g   = 0.143E-02  gl.gl    = 0.700E-03
 g(Force)  = 0.143E-02   g(Stress)= 0.000E+00 ortho     =-0.239E-05
 gamma     =   2.13416
 trial     =   0.18559
 opt step  =   0.74235  (harmonic =   3.28475) maximal distance =0.00513699
 next E    =   -80.263716   (d E  =  -0.00233)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0014
    WAVPRE:  cpu time      0.2921: real time      0.2921
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3418: real time      0.3419
     LOOP+:  cpu time     54.0755: real time     54.0891


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9006: real time      2.9009
     EDDAV:  cpu time      2.2651: real time      2.2655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3435: real time      0.3435
    MIXING:  cpu time      0.1027: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.7235: real time      5.7242

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3963306E-03  (-0.2517652E-01)
 number of electron     127.0000014 magnetization       1.1558905
 augmentation part       37.9326672 magnetization       0.6033010

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.024915 electrons x Angstroem
 Tr[quadrupol]      -638.879310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000103 eV
 added-field ion interaction         -0.310126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10303E-01    rms(broyden)= 0.10274E-01
  rms(prec ) = 0.10541E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81243747
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.37187154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00356976
  PAW double counting   =     11054.42645807   -10748.25880142
  entropy T*S    EENTRO =        -0.02530262
  eigenvalues    EBANDS =      -440.60006597
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26201425 eV

  energy without entropy =      -80.23671163  energy(sigma->0) =      -80.24936294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1135
    SETDIJ:  cpu time      2.9181: real time      2.9185
     EDDAV:  cpu time      2.3760: real time      2.3765
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3423: real time      0.3423
    MIXING:  cpu time      0.1035: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      5.8541: real time      5.8551

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3011234E-03  (-0.3545610E-03)
 number of electron     127.0000014 magnetization       1.1560117
 augmentation part       37.9331298 magnetization       0.5985807

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026166 electrons x Angstroem
 Tr[quadrupol]      -638.874379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000113 eV
 added-field ion interaction         -0.325699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94386E-02    rms(broyden)= 0.94365E-02
  rms(prec ) = 0.10590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4604
  0.4604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79685438
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.26000180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00525261
  PAW double counting   =     11053.10534338   -10746.93105171
  entropy T*S    EENTRO =        -0.02535706
  eigenvalues    EBANDS =      -440.70491717
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26231538 eV

  energy without entropy =      -80.23695831  energy(sigma->0) =      -80.24963685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1195: real time      0.1196
    SETDIJ:  cpu time      2.9193: real time      2.9199
     EDDAV:  cpu time      2.3126: real time      2.3134
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3587: real time      0.3587
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      5.8147: real time      5.8162

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2492199E-04  (-0.3074313E-04)
 number of electron     127.0000014 magnetization       1.1555016
 augmentation part       37.9332194 magnetization       0.6036999

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.023577 electrons x Angstroem
 Tr[quadrupol]      -638.878332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000092 eV
 added-field ion interaction         -0.293471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78432E-02    rms(broyden)= 0.78429E-02
  rms(prec ) = 0.10228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.9396  0.3161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.82910363
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.33253677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00486611
  PAW double counting   =     11052.96048974   -10746.78465435
  entropy T*S    EENTRO =        -0.02534901
  eigenvalues    EBANDS =      -440.66582163
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26234030 eV

  energy without entropy =      -80.23699128  energy(sigma->0) =      -80.24966579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1197: real time      0.1198
    SETDIJ:  cpu time      2.9073: real time      2.9086
     EDDAV:  cpu time      2.2712: real time      2.2716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3336
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      5.7368: real time      5.7387

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3042613E-04  (-0.2101327E-04)
 number of electron     127.0000014 magnetization       1.1548066
 augmentation part       37.9324161 magnetization       0.6019811

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026558 electrons x Angstroem
 Tr[quadrupol]      -638.878394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000117 eV
 added-field ion interaction         -0.330582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82532E-02    rms(broyden)= 0.82531E-02
  rms(prec ) = 0.10156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  1.5377  0.3288  0.1943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79196806
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.37774930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00531459
  PAW double counting   =     11052.73352991   -10746.55535261
  entropy T*S    EENTRO =        -0.02514429
  eigenvalues    EBANDS =      -440.58643822
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26230987 eV

  energy without entropy =      -80.23716558  energy(sigma->0) =      -80.24973772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.9023: real time      2.9030
     EDDAV:  cpu time      2.3088: real time      2.3091
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3334
    MIXING:  cpu time      0.1058: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time      5.7649: real time      5.7661

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.7432963E-04  (-0.8375277E-05)
 number of electron     127.0000014 magnetization       1.1541107
 augmentation part       37.9330360 magnetization       0.5996980

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025103 electrons x Angstroem
 Tr[quadrupol]      -638.877004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000104 eV
 added-field ion interaction         -0.312466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21701E-02    rms(broyden)= 0.21700E-02
  rms(prec ) = 0.23149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8715
  2.1805  0.8002  0.3191  0.1862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.81009579
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.32630281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00567862
  PAW double counting   =     11052.40477795   -10746.22461708
  entropy T*S    EENTRO =        -0.02536195
  eigenvalues    EBANDS =      -440.65806805
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26223554 eV

  energy without entropy =      -80.23687359  energy(sigma->0) =      -80.24955457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9031: real time      2.9035
     EDDAV:  cpu time      2.3754: real time      2.3758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1065: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time      5.8290: real time      5.8299

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.9277501E-06  (-0.2396922E-05)
 number of electron     127.0000014 magnetization       1.1538664
 augmentation part       37.9331287 magnetization       0.6002231

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025383 electrons x Angstroem
 Tr[quadrupol]      -638.876005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.315955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18332E-02    rms(broyden)= 0.18331E-02
  rms(prec ) = 0.19294E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.3031  0.9013  0.1855  0.3499  0.3499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80660535
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.30827873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00631248
  PAW double counting   =     11052.18926824   -10746.00711555
  entropy T*S    EENTRO =        -0.02527349
  eigenvalues    EBANDS =      -440.67531676
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26223647 eV

  energy without entropy =      -80.23696298  energy(sigma->0) =      -80.24959972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9066: real time      2.9071
     EDDAV:  cpu time      2.3400: real time      2.3405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3338: real time      0.3338
    MIXING:  cpu time      0.1079: real time      0.1079
    --------------------------------------------
      LOOP:  cpu time      5.8000: real time      5.8010

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1538589E-05  (-0.4235105E-06)
 number of electron     127.0000014 magnetization       1.1536049
 augmentation part       37.9330481 magnetization       0.5994298

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025400 electrons x Angstroem
 Tr[quadrupol]      -638.876080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.316168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71938E-03    rms(broyden)= 0.71936E-03
  rms(prec ) = 0.77148E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.2813  0.8836  0.8836  0.1859  0.3219  0.3673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80639213
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31281937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00637365
  PAW double counting   =     11052.17556378   -10745.99318874
  entropy T*S    EENTRO =        -0.02532614
  eigenvalues    EBANDS =      -440.67079531
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26223801 eV

  energy without entropy =      -80.23691187  energy(sigma->0) =      -80.24957494


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9109: real time      2.9114
     EDDAV:  cpu time      1.9346: real time      1.9349
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3339
    MIXING:  cpu time      0.1096: real time      0.1097
    --------------------------------------------
      LOOP:  cpu time      5.3995: real time      5.4007

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1275042E-04  (-0.1013578E-06)
 number of electron     127.0000014 magnetization       1.1532236
 augmentation part       37.9329520 magnetization       0.5996568

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025411 electrons x Angstroem
 Tr[quadrupol]      -638.876200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.316304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55151E-03    rms(broyden)= 0.55150E-03
  rms(prec ) = 0.60635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8757
  2.3549  1.1820  1.1820  0.5181  0.1857  0.3944  0.3129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80625583
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31782429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00633207
  PAW double counting   =     11052.16685912   -10745.98436076
  entropy T*S    EENTRO =        -0.02530211
  eigenvalues    EBANDS =      -440.66577262
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26225076 eV

  energy without entropy =      -80.23694865  energy(sigma->0) =      -80.24959970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1129
    SETDIJ:  cpu time      2.9127: real time      2.9136
     EDDAV:  cpu time      1.9017: real time      1.9022
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3503: real time      0.3503
    MIXING:  cpu time      0.1151: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time      5.3935: real time      5.3950

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1065960E-04  (-0.5268993E-07)
 number of electron     127.0000014 magnetization       1.1529387
 augmentation part       37.9329519 magnetization       0.5992733

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025392 electrons x Angstroem
 Tr[quadrupol]      -638.876120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.316066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31113E-03    rms(broyden)= 0.31112E-03
  rms(prec ) = 0.33380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8782
  2.4117  1.3064  1.3064  0.6269  0.1858  0.4922  0.3153  0.3812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80649399
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31669968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00635144
  PAW double counting   =     11052.15166632   -10745.96913158
  entropy T*S    EENTRO =        -0.02530517
  eigenvalues    EBANDS =      -440.66719874
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26226142 eV

  energy without entropy =      -80.23695625  energy(sigma->0) =      -80.24960883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9050: real time      2.9055
     EDDAV:  cpu time      1.9025: real time      1.9028
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3324
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      5.3652: real time      5.3661

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.8420051E-05  (-0.2027600E-07)
 number of electron     127.0000014 magnetization       1.1526595
 augmentation part       37.9329733 magnetization       0.5990164

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025397 electrons x Angstroem
 Tr[quadrupol]      -638.876052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.316133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18979E-03    rms(broyden)= 0.18979E-03
  rms(prec ) = 0.19980E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8827
  2.4570  1.5298  1.1994  0.9151  0.5945  0.1858  0.3976  0.3151  0.3503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80642641
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31603721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00638766
  PAW double counting   =     11052.14577054   -10745.96327728
  entropy T*S    EENTRO =        -0.02530826
  eigenvalues    EBANDS =      -440.66779369
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26226984 eV

  energy without entropy =      -80.23696158  energy(sigma->0) =      -80.24961571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9016: real time      2.9019
     EDDAV:  cpu time      1.8953: real time      1.8955
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3544: real time      0.3546
    MIXING:  cpu time      0.1137: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time      5.3775: real time      5.3783

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.7827846E-05  (-0.6452305E-08)
 number of electron     127.0000014 magnetization       1.1523465
 augmentation part       37.9329755 magnetization       0.5987296

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025405 electrons x Angstroem
 Tr[quadrupol]      -638.876063

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.316226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13069E-03    rms(broyden)= 0.13068E-03
  rms(prec ) = 0.13465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9089
  2.5411  1.8355  1.1497  1.1497  0.6837  0.1858  0.4905  0.3954  0.3146  0.3426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80633403
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31719758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00638996
  PAW double counting   =     11052.14294118   -10745.96048963
  entropy T*S    EENTRO =        -0.02530910
  eigenvalues    EBANDS =      -440.66650853
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26227767 eV

  energy without entropy =      -80.23696857  energy(sigma->0) =      -80.24962312


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1187: real time      0.1188
    SETDIJ:  cpu time      2.9091: real time      2.9095
     EDDAV:  cpu time      1.8943: real time      1.8947
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3376: real time      0.3376
    MIXING:  cpu time      0.1101: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time      5.3705: real time      5.3715

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.8139257E-05  (-0.2374439E-08)
 number of electron     127.0000014 magnetization       1.1518744
 augmentation part       37.9329708 magnetization       0.5982898

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025413 electrons x Angstroem
 Tr[quadrupol]      -638.876091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.316328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10008E-03    rms(broyden)= 0.10008E-03
  rms(prec ) = 0.10119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9802
  2.8828  2.1545  1.2877  1.2877  0.8276  0.6333  0.1858  0.4901  0.3817  0.3142
  0.3366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80623203
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31860544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00636948
  PAW double counting   =     11052.13973149   -10745.95729662
  entropy T*S    EENTRO =        -0.02530860
  eigenvalues    EBANDS =      -440.66497014
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26228581 eV

  energy without entropy =      -80.23697720  energy(sigma->0) =      -80.24963151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.9030: real time      2.9032
     EDDAV:  cpu time      1.9159: real time      1.9161
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3318
    MIXING:  cpu time      0.1179: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      5.3694: real time      5.3700

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1120521E-04  (-0.2757097E-08)
 number of electron     127.0000014 magnetization       1.1514163
 augmentation part       37.9329719 magnetization       0.5979243

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025446 electrons x Angstroem
 Tr[quadrupol]      -638.876027

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.316736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89650E-04    rms(broyden)= 0.89649E-04
  rms(prec ) = 0.95213E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0839
  3.9381  2.3486  1.3973  1.3973  0.8850  0.8054  0.1858  0.5643  0.4551  0.3791
  0.3146  0.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80582305
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31832600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00635961
  PAW double counting   =     11052.13374262   -10745.95132189
  entropy T*S    EENTRO =        -0.02530658
  eigenvalues    EBANDS =      -440.66482982
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26229701 eV

  energy without entropy =      -80.23699043  energy(sigma->0) =      -80.24964372


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1110
    SETDIJ:  cpu time      2.9030: real time      2.9034
     EDDAV:  cpu time      1.9302: real time      1.9305
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3356: real time      0.3362
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      5.3993: real time      5.4009

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.8728748E-05  (-0.2491757E-08)
 number of electron     127.0000014 magnetization       1.1510371
 augmentation part       37.9329761 magnetization       0.5975969

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025474 electrons x Angstroem
 Tr[quadrupol]      -638.875937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000107 eV
 added-field ion interaction         -0.317082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53973E-04    rms(broyden)= 0.53972E-04
  rms(prec ) = 0.59337E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2531
  6.1133  2.4872  1.6119  1.1819  1.1819  0.8764  0.1858  0.6394  0.5335  0.4484
  0.3786  0.3145  0.3370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80547698
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31744226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00635886
  PAW double counting   =     11052.13056305   -10745.94815687
  entropy T*S    EENTRO =        -0.02530582
  eigenvalues    EBANDS =      -440.66536168
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26230574 eV

  energy without entropy =      -80.23699992  energy(sigma->0) =      -80.24965283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1040: real time      0.1041
    SETDIJ:  cpu time      2.9070: real time      2.9076
     EDDAV:  cpu time      1.9370: real time      1.9374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3398: real time      0.3398
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      5.4103: real time      5.4114

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4961403E-05  (-0.2613159E-08)
 number of electron     127.0000014 magnetization       1.1509374
 augmentation part       37.9329757 magnetization       0.5975466

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025488 electrons x Angstroem
 Tr[quadrupol]      -638.875862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000108 eV
 added-field ion interaction         -0.317262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33660E-04    rms(broyden)= 0.33660E-04
  rms(prec ) = 0.36835E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  7.2751  2.5354  1.7557  1.2113  1.2113  0.8304  0.7636  0.1858  0.5705  0.4763
  0.3145  0.3359  0.3812  0.3812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80529683
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31658832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00635173
  PAW double counting   =     11052.13026285   -10745.94785283
  entropy T*S    EENTRO =        -0.02530654
  eigenvalues    EBANDS =      -440.66603641
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26231070 eV

  energy without entropy =      -80.23700416  energy(sigma->0) =      -80.24965743


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1188: real time      0.1189
    SETDIJ:  cpu time      2.9085: real time      2.9093
     EDDAV:  cpu time      1.9040: real time      1.9044
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9321: real time      4.9334

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6595656E-06  (-0.5770490E-09)
 number of electron     127.0000014 magnetization       1.1509374
 augmentation part       37.9329757 magnetization       0.5975466

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025493 electrons x Angstroem
 Tr[quadrupol]      -638.875833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000108 eV
 added-field ion interaction         -0.317328 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80523130
  Ewald energy   TEWEN  =     28834.53358916
  -Hartree energ DENC   =    -38312.31619654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00634866
  PAW double counting   =     11052.13048097   -10745.94806465
  entropy T*S    EENTRO =        -0.02530628
  eigenvalues    EBANDS =      -440.66636682
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26231136 eV

  energy without entropy =      -80.23700508  energy(sigma->0) =      -80.24965822


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7280       2 -73.7227       3 -73.7300       4 -73.7544       5 -74.1080
       6 -73.9284       7 -74.1020       8 -74.1047       9 -74.6298      10 -73.6193
      11 -73.6090      12 -73.6125      13 -75.2031      14 -38.9600
 
 
 
 E-fermi :   0.0824     XC(G=0):  -5.6307     alpha+bet : -5.6936

 val. band max:        0.0604761001   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0839168834   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0234407833
 Fermi energy:         0.0823640421

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8456      1.00000
      2      -9.1618      1.00000
      3      -7.5793      1.00000
      4      -7.0613      1.00000
      5      -6.8134      1.00000
      6      -6.5776      1.00000
      7      -6.5628      1.00000
      8      -6.4839      1.00000
      9      -6.3438      1.00000
     10      -6.3404      1.00000
     11      -6.2904      1.00000
     12      -5.9054      1.00000
     13      -5.9011      1.00000
     14      -5.8315      1.00000
     15      -5.7621      1.00000
     16      -5.7480      1.00000
     17      -5.6589      1.00000
     18      -4.6387      1.00000
     19      -4.5387      1.00000
     20      -4.1151      1.00000
     21      -3.9938      1.00000
     22      -3.9518      1.00000
     23      -3.8776      1.00000
     24      -3.7585      1.00000
     25      -3.6241      1.00000
     26      -3.6225      1.00000
     27      -3.5267      1.00000
     28      -3.3093      1.00000
     29      -3.3053      1.00000
     30      -3.1831      1.00000
     31      -3.1819      1.00000
     32      -2.9672      1.00000
     33      -2.9143      1.00000
     34      -2.8566      1.00000
     35      -2.8340      1.00000
     36      -2.4136      1.00000
     37      -2.2451      1.00000
     38      -2.2074      1.00000
     39      -1.8944      1.00000
     40      -1.5449      1.00000
     41      -1.4337      1.00000
     42      -1.3958      1.00000
     43      -1.3861      1.00000
     44      -1.3370      1.00000
     45      -1.3262      1.00000
     46      -1.3023      1.00000
     47      -0.9219      1.00000
     48      -0.7529      1.00000
     49      -0.6739      1.00000
     50      -0.6033      1.00000
     51      -0.3575      1.00000
     52      -0.3222      1.00000
     53      -0.2470      1.00000
     54      -0.1909      1.00000
     55      -0.1806      1.00000
     56      -0.1000      1.00000
     57      -0.0903      1.00000
     58       0.0528      0.79871
     59       0.0839      0.48248
     60       0.0852      0.46782
     61       0.2332      0.00001
     62       0.2710      0.00000
     63       0.2747      0.00000
     64       0.3993      0.00000
     65       0.4006      0.00000
     66       0.4008      0.00000
     67       0.4873      0.00000
     68       0.9954      0.00000
     69       1.1528      0.00000
     70       1.2880      0.00000
     71       1.6292      0.00000
     72       2.7206      0.00000
     73       2.7708      0.00000
     74       2.7934      0.00000
     75       2.8031      0.00000
     76       2.8244      0.00000
     77       2.8683      0.00000
     78       5.2425      0.00000
     79       5.6520      0.00000
     80       5.8570      0.00000
     81       5.8966      0.00000
     82       5.9575      0.00000
     83       6.0830      0.00000
     84       6.1154      0.00000
     85       6.4362      0.00000
     86       6.4615      0.00000
     87       6.8227      0.00000
     88       6.8665      0.00000
     89       7.7656      0.00000
     90       7.9583      0.00000
     91       8.5565      0.00000
     92       9.1799      0.00000
     93       9.4466      0.00000
     94       9.8154      0.00000
     95      10.1736      0.00000
     96      10.6249      0.00000
     97      10.7951      0.00000
     98      10.9126      0.00000
     99      11.0437      0.00000
    100      11.0581      0.00000
    101      11.1020      0.00000
    102      11.1452      0.00000
    103      11.2452      0.00000
    104      11.4809      0.00000
    105      11.9809      0.00000
    106      12.0514      0.00000
    107      12.1056      0.00000
    108      12.2321      0.00000
    109      12.4517      0.00000
    110      12.4759      0.00000
    111      12.5509      0.00000
    112      12.7775      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8442      1.00000
      2      -7.4075      1.00000
      3      -7.3102      1.00000
      4      -6.7050      1.00000
      5      -6.0709      1.00000
      6      -6.0050      1.00000
      7      -5.7014      1.00000
      8      -5.6328      1.00000
      9      -5.5134      1.00000
     10      -5.5093      1.00000
     11      -5.3598      1.00000
     12      -5.3211      1.00000
     13      -5.0425      1.00000
     14      -5.0006      1.00000
     15      -4.8141      1.00000
     16      -4.7078      1.00000
     17      -4.6372      1.00000
     18      -4.6155      1.00000
     19      -4.3901      1.00000
     20      -4.3010      1.00000
     21      -4.2143      1.00000
     22      -4.1649      1.00000
     23      -4.1340      1.00000
     24      -4.1034      1.00000
     25      -3.9352      1.00000
     26      -3.7143      1.00000
     27      -3.6066      1.00000
     28      -3.5836      1.00000
     29      -3.4725      1.00000
     30      -3.3624      1.00000
     31      -3.3319      1.00000
     32      -3.2921      1.00000
     33      -3.1745      1.00000
     34      -3.0447      1.00000
     35      -3.0069      1.00000
     36      -2.9677      1.00000
     37      -2.9311      1.00000
     38      -2.8993      1.00000
     39      -2.8223      1.00000
     40      -2.6516      1.00000
     41      -2.6080      1.00000
     42      -2.5153      1.00000
     43      -2.4282      1.00000
     44      -2.1716      1.00000
     45      -2.1475      1.00000
     46      -2.0621      1.00000
     47      -1.8406      1.00000
     48      -1.8278      1.00000
     49      -1.7427      1.00000
     50      -1.7261      1.00000
     51      -1.6210      1.00000
     52      -1.5776      1.00000
     53      -1.5282      1.00000
     54      -1.4499      1.00000
     55      -1.4465      1.00000
     56      -1.2876      1.00000
     57      -0.9068      1.00000
     58      -0.8667      1.00000
     59      -0.8101      1.00000
     60      -0.7281      1.00000
     61      -0.5180      1.00000
     62      -0.4541      1.00000
     63      -0.2025      1.00000
     64      -0.1234      1.00000
     65      -0.0346      0.99953
     66       0.0460      0.84806
     67       0.1383      0.05697
     68       0.5079      0.00000
     69       1.5318      0.00000
     70       2.0535      0.00000
     71       2.1387      0.00000
     72       2.2032      0.00000
     73       3.0212      0.00000
     74       3.0402      0.00000
     75       4.5788      0.00000
     76       4.7016      0.00000
     77       4.8408      0.00000
     78       5.4538      0.00000
     79       6.3593      0.00000
     80       6.8377      0.00000
     81       7.2894      0.00000
     82       7.4371      0.00000
     83       7.5186      0.00000
     84       7.5629      0.00000
     85       7.8013      0.00000
     86       7.9130      0.00000
     87       7.9975      0.00000
     88       8.0199      0.00000
     89       8.2980      0.00000
     90       8.5851      0.00000
     91       9.1743      0.00000
     92       9.4253      0.00000
     93       9.4556      0.00000
     94       9.6337      0.00000
     95       9.7091      0.00000
     96       9.8507      0.00000
     97       9.9871      0.00000
     98      10.0723      0.00000
     99      10.4993      0.00000
    100      10.6742      0.00000
    101      10.9527      0.00000
    102      11.0861      0.00000
    103      11.4645      0.00000
    104      11.5431      0.00000
    105      11.8729      0.00000
    106      12.1192      0.00000
    107      12.2690      0.00000
    108      12.5422      0.00000
    109      12.5666      0.00000
    110      12.7030      0.00000
    111      12.7967      0.00000
    112      12.8840      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8442      1.00000
      2      -7.4167      1.00000
      3      -7.3137      1.00000
      4      -6.6837      1.00000
      5      -6.0638      1.00000
      6      -6.0425      1.00000
      7      -5.6846      1.00000
      8      -5.6106      1.00000
      9      -5.5201      1.00000
     10      -5.4946      1.00000
     11      -5.3645      1.00000
     12      -5.3171      1.00000
     13      -5.0541      1.00000
     14      -4.9993      1.00000
     15      -4.8966      1.00000
     16      -4.7213      1.00000
     17      -4.6319      1.00000
     18      -4.6003      1.00000
     19      -4.4204      1.00000
     20      -4.3189      1.00000
     21      -4.2003      1.00000
     22      -4.1685      1.00000
     23      -4.1196      1.00000
     24      -4.0816      1.00000
     25      -3.8531      1.00000
     26      -3.6998      1.00000
     27      -3.6283      1.00000
     28      -3.5773      1.00000
     29      -3.4609      1.00000
     30      -3.3544      1.00000
     31      -3.3194      1.00000
     32      -3.2944      1.00000
     33      -3.1716      1.00000
     34      -3.0381      1.00000
     35      -3.0047      1.00000
     36      -2.9652      1.00000
     37      -2.9332      1.00000
     38      -2.8938      1.00000
     39      -2.7966      1.00000
     40      -2.6483      1.00000
     41      -2.6196      1.00000
     42      -2.5202      1.00000
     43      -2.5126      1.00000
     44      -2.1671      1.00000
     45      -2.1478      1.00000
     46      -2.0599      1.00000
     47      -1.8446      1.00000
     48      -1.8129      1.00000
     49      -1.7388      1.00000
     50      -1.7263      1.00000
     51      -1.6192      1.00000
     52      -1.5826      1.00000
     53      -1.5247      1.00000
     54      -1.4498      1.00000
     55      -1.4476      1.00000
     56      -1.2831      1.00000
     57      -0.9119      1.00000
     58      -0.8568      1.00000
     59      -0.8132      1.00000
     60      -0.7259      1.00000
     61      -0.5270      1.00000
     62      -0.4477      1.00000
     63      -0.2033      1.00000
     64      -0.1255      1.00000
     65      -0.0304      0.99929
     66       0.0526      0.79987
     67       0.1368      0.06187
     68       0.4860      0.00000
     69       1.5275      0.00000
     70       2.0523      0.00000
     71       2.1376      0.00000
     72       2.1946      0.00000
     73       3.0227      0.00000
     74       3.0421      0.00000
     75       4.5298      0.00000
     76       4.7222      0.00000
     77       4.8420      0.00000
     78       5.4780      0.00000
     79       6.3725      0.00000
     80       6.8387      0.00000
     81       7.2886      0.00000
     82       7.4407      0.00000
     83       7.4959      0.00000
     84       7.5661      0.00000
     85       7.7928      0.00000
     86       7.9468      0.00000
     87       7.9906      0.00000
     88       8.0186      0.00000
     89       8.3400      0.00000
     90       8.5187      0.00000
     91       9.1330      0.00000
     92       9.4001      0.00000
     93       9.5280      0.00000
     94       9.6593      0.00000
     95       9.7221      0.00000
     96       9.8870      0.00000
     97      10.0096      0.00000
     98      10.0441      0.00000
     99      10.4529      0.00000
    100      10.6348      0.00000
    101      10.9525      0.00000
    102      11.0692      0.00000
    103      11.3794      0.00000
    104      11.6200      0.00000
    105      11.9293      0.00000
    106      12.1540      0.00000
    107      12.3032      0.00000
    108      12.4905      0.00000
    109      12.6929      0.00000
    110      12.7162      0.00000
    111      12.7579      0.00000
    112      12.8448      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8444      1.00000
      2      -7.4167      1.00000
      3      -7.3082      1.00000
      4      -6.6886      1.00000
      5      -6.0687      1.00000
      6      -6.0345      1.00000
      7      -5.6971      1.00000
      8      -5.6255      1.00000
      9      -5.5144      1.00000
     10      -5.4966      1.00000
     11      -5.3751      1.00000
     12      -5.2838      1.00000
     13      -5.0449      1.00000
     14      -4.9938      1.00000
     15      -4.8610      1.00000
     16      -4.7290      1.00000
     17      -4.6386      1.00000
     18      -4.5919      1.00000
     19      -4.4105      1.00000
     20      -4.2533      1.00000
     21      -4.2310      1.00000
     22      -4.1676      1.00000
     23      -4.1129      1.00000
     24      -4.0191      1.00000
     25      -3.9569      1.00000
     26      -3.7841      1.00000
     27      -3.5911      1.00000
     28      -3.5617      1.00000
     29      -3.4572      1.00000
     30      -3.3569      1.00000
     31      -3.3237      1.00000
     32      -3.2913      1.00000
     33      -3.1655      1.00000
     34      -3.0373      1.00000
     35      -3.0125      1.00000
     36      -2.9830      1.00000
     37      -2.9334      1.00000
     38      -2.9016      1.00000
     39      -2.7885      1.00000
     40      -2.6520      1.00000
     41      -2.6403      1.00000
     42      -2.5641      1.00000
     43      -2.5145      1.00000
     44      -2.2034      1.00000
     45      -2.1586      1.00000
     46      -2.1345      1.00000
     47      -1.8409      1.00000
     48      -1.8067      1.00000
     49      -1.7447      1.00000
     50      -1.7261      1.00000
     51      -1.6148      1.00000
     52      -1.5772      1.00000
     53      -1.4502      1.00000
     54      -1.4470      1.00000
     55      -1.4139      1.00000
     56      -1.0455      1.00000
     57      -1.0389      1.00000
     58      -0.8900      1.00000
     59      -0.8345      1.00000
     60      -0.8045      1.00000
     61      -0.4929      1.00000
     62      -0.3584      1.00000
     63      -0.2026      1.00000
     64      -0.1638      1.00000
     65      -0.0339      0.99949
     66       0.0605      0.73207
     67       0.1387      0.05549
     68       0.4926      0.00000
     69       1.5629      0.00000
     70       2.0429      0.00000
     71       2.1213      0.00000
     72       2.1642      0.00000
     73       2.9895      0.00000
     74       3.0521      0.00000
     75       4.5369      0.00000
     76       4.6522      0.00000
     77       4.8450      0.00000
     78       5.4483      0.00000
     79       6.4488      0.00000
     80       6.7450      0.00000
     81       7.4080      0.00000
     82       7.4303      0.00000
     83       7.4621      0.00000
     84       7.5089      0.00000
     85       7.7265      0.00000
     86       7.9305      0.00000
     87       7.9944      0.00000
     88       8.0311      0.00000
     89       8.3350      0.00000
     90       8.6735      0.00000
     91       9.1563      0.00000
     92       9.3807      0.00000
     93       9.5613      0.00000
     94       9.7094      0.00000
     95       9.7669      0.00000
     96       9.7955      0.00000
     97       9.9901      0.00000
     98      10.2078      0.00000
     99      10.4952      0.00000
    100      10.6878      0.00000
    101      11.0281      0.00000
    102      11.1782      0.00000
    103      11.4535      0.00000
    104      11.6686      0.00000
    105      11.8786      0.00000
    106      12.0933      0.00000
    107      12.3846      0.00000
    108      12.4225      0.00000
    109      12.6004      0.00000
    110      12.7044      0.00000
    111      12.8298      0.00000
    112      12.8715      0.00000
 Fermi energy:         0.0823640421

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8331      1.00000
      2      -9.1454      1.00000
      3      -7.5721      1.00000
      4      -7.0156      1.00000
      5      -6.7831      1.00000
      6      -6.4972      1.00000
      7      -6.4724      1.00000
      8      -6.4133      1.00000
      9      -6.3111      1.00000
     10      -6.3079      1.00000
     11      -6.2526      1.00000
     12      -5.8873      1.00000
     13      -5.8834      1.00000
     14      -5.8141      1.00000
     15      -5.7046      1.00000
     16      -5.6901      1.00000
     17      -5.6017      1.00000
     18      -4.6141      1.00000
     19      -4.5181      1.00000
     20      -4.0910      1.00000
     21      -3.9451      1.00000
     22      -3.8891      1.00000
     23      -3.8095      1.00000
     24      -3.6844      1.00000
     25      -3.5001      1.00000
     26      -3.4996      1.00000
     27      -3.4622      1.00000
     28      -3.2565      1.00000
     29      -3.2505      1.00000
     30      -3.1565      1.00000
     31      -3.1551      1.00000
     32      -2.9435      1.00000
     33      -2.8473      1.00000
     34      -2.7846      1.00000
     35      -2.7794      1.00000
     36      -2.3773      1.00000
     37      -2.2219      1.00000
     38      -2.1825      1.00000
     39      -1.8235      1.00000
     40      -1.5130      1.00000
     41      -1.3875      1.00000
     42      -1.3256      1.00000
     43      -1.3155      1.00000
     44      -1.3042      1.00000
     45      -1.2584      1.00000
     46      -1.2282      1.00000
     47      -0.8780      1.00000
     48      -0.7216      1.00000
     49      -0.6446      1.00000
     50      -0.5574      1.00000
     51      -0.2887      1.00000
     52      -0.2566      1.00000
     53      -0.1923      1.00000
     54      -0.1421      1.00000
     55      -0.1311      1.00000
     56      -0.0354      0.99957
     57      -0.0247      0.99877
     58       0.2115      0.00013
     59       0.2224      0.00004
     60       0.2257      0.00003
     61       0.2827      0.00000
     62       0.3069      0.00000
     63       0.3109      0.00000
     64       0.4440      0.00000
     65       0.4804      0.00000
     66       0.4837      0.00000
     67       0.5102      0.00000
     68       1.0132      0.00000
     69       1.1603      0.00000
     70       1.2982      0.00000
     71       1.6453      0.00000
     72       2.7557      0.00000
     73       2.8090      0.00000
     74       2.8325      0.00000
     75       2.8453      0.00000
     76       2.8820      0.00000
     77       2.9090      0.00000
     78       5.2447      0.00000
     79       5.6580      0.00000
     80       5.8795      0.00000
     81       5.9242      0.00000
     82       6.0179      0.00000
     83       6.1094      0.00000
     84       6.1406      0.00000
     85       6.4318      0.00000
     86       6.5032      0.00000
     87       6.8717      0.00000
     88       6.9171      0.00000
     89       7.7948      0.00000
     90       7.9574      0.00000
     91       8.5671      0.00000
     92       9.1907      0.00000
     93       9.4591      0.00000
     94       9.8275      0.00000
     95      10.1993      0.00000
     96      10.6444      0.00000
     97      10.8113      0.00000
     98      10.9202      0.00000
     99      11.0511      0.00000
    100      11.0649      0.00000
    101      11.1086      0.00000
    102      11.1481      0.00000
    103      11.2465      0.00000
    104      11.4837      0.00000
    105      11.9832      0.00000
    106      12.0466      0.00000
    107      12.1015      0.00000
    108      12.2234      0.00000
    109      12.4482      0.00000
    110      12.4680      0.00000
    111      12.5428      0.00000
    112      12.7660      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8316      1.00000
      2      -7.3881      1.00000
      3      -7.2878      1.00000
      4      -6.6932      1.00000
      5      -6.0510      1.00000
      6      -5.9796      1.00000
      7      -5.6531      1.00000
      8      -5.5655      1.00000
      9      -5.4767      1.00000
     10      -5.4631      1.00000
     11      -5.3150      1.00000
     12      -5.2750      1.00000
     13      -4.9565      1.00000
     14      -4.8946      1.00000
     15      -4.7579      1.00000
     16      -4.6651      1.00000
     17      -4.5972      1.00000
     18      -4.5765      1.00000
     19      -4.3526      1.00000
     20      -4.2721      1.00000
     21      -4.1438      1.00000
     22      -4.1085      1.00000
     23      -4.0702      1.00000
     24      -4.0493      1.00000
     25      -3.8689      1.00000
     26      -3.6637      1.00000
     27      -3.5735      1.00000
     28      -3.5341      1.00000
     29      -3.4338      1.00000
     30      -3.3151      1.00000
     31      -3.2999      1.00000
     32      -3.2397      1.00000
     33      -3.1471      1.00000
     34      -3.0027      1.00000
     35      -2.9713      1.00000
     36      -2.9255      1.00000
     37      -2.8947      1.00000
     38      -2.8635      1.00000
     39      -2.7742      1.00000
     40      -2.6070      1.00000
     41      -2.5395      1.00000
     42      -2.4369      1.00000
     43      -2.3994      1.00000
     44      -2.0861      1.00000
     45      -2.0366      1.00000
     46      -1.9841      1.00000
     47      -1.8013      1.00000
     48      -1.7779      1.00000
     49      -1.7152      1.00000
     50      -1.6640      1.00000
     51      -1.5825      1.00000
     52      -1.5224      1.00000
     53      -1.4941      1.00000
     54      -1.3993      1.00000
     55      -1.3810      1.00000
     56      -1.2267      1.00000
     57      -0.8496      1.00000
     58      -0.7783      1.00000
     59      -0.7634      1.00000
     60      -0.6674      1.00000
     61      -0.4708      1.00000
     62      -0.3908      1.00000
     63      -0.1493      1.00000
     64      -0.0681      0.99999
     65       0.0354      0.90779
     66       0.1700      0.00658
     67       0.2287      0.00002
     68       0.5639      0.00000
     69       1.5819      0.00000
     70       2.1258      0.00000
     71       2.2011      0.00000
     72       2.2561      0.00000
     73       3.0479      0.00000
     74       3.0741      0.00000
     75       4.6008      0.00000
     76       4.7330      0.00000
     77       4.8780      0.00000
     78       5.4879      0.00000
     79       6.3685      0.00000
     80       6.8434      0.00000
     81       7.2952      0.00000
     82       7.4740      0.00000
     83       7.5499      0.00000
     84       7.5737      0.00000
     85       7.7865      0.00000
     86       7.9002      0.00000
     87       8.0120      0.00000
     88       8.0420      0.00000
     89       8.3218      0.00000
     90       8.6052      0.00000
     91       9.1828      0.00000
     92       9.4341      0.00000
     93       9.4689      0.00000
     94       9.6355      0.00000
     95       9.7203      0.00000
     96       9.8558      0.00000
     97       9.9891      0.00000
     98      10.0748      0.00000
     99      10.5060      0.00000
    100      10.6845      0.00000
    101      10.9358      0.00000
    102      11.0691      0.00000
    103      11.4726      0.00000
    104      11.5539      0.00000
    105      11.8784      0.00000
    106      12.1321      0.00000
    107      12.2797      0.00000
    108      12.5435      0.00000
    109      12.5708      0.00000
    110      12.7042      0.00000
    111      12.8051      0.00000
    112      12.8968      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8316      1.00000
      2      -7.3966      1.00000
      3      -7.2914      1.00000
      4      -6.6722      1.00000
      5      -6.0447      1.00000
      6      -6.0156      1.00000
      7      -5.6314      1.00000
      8      -5.5491      1.00000
      9      -5.4813      1.00000
     10      -5.4490      1.00000
     11      -5.3182      1.00000
     12      -5.2707      1.00000
     13      -4.9770      1.00000
     14      -4.8940      1.00000
     15      -4.8377      1.00000
     16      -4.6782      1.00000
     17      -4.5953      1.00000
     18      -4.5613      1.00000
     19      -4.3683      1.00000
     20      -4.2898      1.00000
     21      -4.1248      1.00000
     22      -4.1106      1.00000
     23      -4.0883      1.00000
     24      -3.9995      1.00000
     25      -3.7937      1.00000
     26      -3.6531      1.00000
     27      -3.5994      1.00000
     28      -3.5224      1.00000
     29      -3.4252      1.00000
     30      -3.3045      1.00000
     31      -3.2872      1.00000
     32      -3.2391      1.00000
     33      -3.1455      1.00000
     34      -2.9967      1.00000
     35      -2.9698      1.00000
     36      -2.9224      1.00000
     37      -2.8958      1.00000
     38      -2.8578      1.00000
     39      -2.7487      1.00000
     40      -2.6017      1.00000
     41      -2.5556      1.00000
     42      -2.4835      1.00000
     43      -2.4404      1.00000
     44      -2.0819      1.00000
     45      -2.0399      1.00000
     46      -1.9827      1.00000
     47      -1.7977      1.00000
     48      -1.7705      1.00000
     49      -1.7075      1.00000
     50      -1.6664      1.00000
     51      -1.5814      1.00000
     52      -1.5272      1.00000
     53      -1.4912      1.00000
     54      -1.3989      1.00000
     55      -1.3811      1.00000
     56      -1.2226      1.00000
     57      -0.8536      1.00000
     58      -0.7703      1.00000
     59      -0.7648      1.00000
     60      -0.6665      1.00000
     61      -0.4786      1.00000
     62      -0.3870      1.00000
     63      -0.1514      1.00000
     64      -0.0684      0.99999
     65       0.0407      0.88049
     66       0.1783      0.00332
     67       0.2281      0.00002
     68       0.5392      0.00000
     69       1.5781      0.00000
     70       2.1249      0.00000
     71       2.2009      0.00000
     72       2.2475      0.00000
     73       3.0470      0.00000
     74       3.0784      0.00000
     75       4.5528      0.00000
     76       4.7539      0.00000
     77       4.8794      0.00000
     78       5.5096      0.00000
     79       6.3842      0.00000
     80       6.8427      0.00000
     81       7.2975      0.00000
     82       7.4778      0.00000
     83       7.5301      0.00000
     84       7.5700      0.00000
     85       7.7781      0.00000
     86       7.9338      0.00000
     87       8.0056      0.00000
     88       8.0403      0.00000
     89       8.3647      0.00000
     90       8.5381      0.00000
     91       9.1468      0.00000
     92       9.4074      0.00000
     93       9.5392      0.00000
     94       9.6664      0.00000
     95       9.7257      0.00000
     96       9.8893      0.00000
     97      10.0122      0.00000
     98      10.0508      0.00000
     99      10.4598      0.00000
    100      10.6476      0.00000
    101      10.9342      0.00000
    102      11.0516      0.00000
    103      11.3854      0.00000
    104      11.6302      0.00000
    105      11.9395      0.00000
    106      12.1671      0.00000
    107      12.3092      0.00000
    108      12.4948      0.00000
    109      12.6940      0.00000
    110      12.7175      0.00000
    111      12.7642      0.00000
    112      12.8617      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8318      1.00000
      2      -7.3971      1.00000
      3      -7.2863      1.00000
      4      -6.6765      1.00000
      5      -6.0494      1.00000
      6      -6.0094      1.00000
      7      -5.6483      1.00000
      8      -5.5623      1.00000
      9      -5.4728      1.00000
     10      -5.4538      1.00000
     11      -5.3297      1.00000
     12      -5.2374      1.00000
     13      -4.9605      1.00000
     14      -4.8891      1.00000
     15      -4.8033      1.00000
     16      -4.6872      1.00000
     17      -4.5989      1.00000
     18      -4.5538      1.00000
     19      -4.3655      1.00000
     20      -4.2042      1.00000
     21      -4.1763      1.00000
     22      -4.1014      1.00000
     23      -4.0745      1.00000
     24      -3.9528      1.00000
     25      -3.9030      1.00000
     26      -3.7262      1.00000
     27      -3.5630      1.00000
     28      -3.5051      1.00000
     29      -3.4225      1.00000
     30      -3.3056      1.00000
     31      -3.2944      1.00000
     32      -3.2372      1.00000
     33      -3.1394      1.00000
     34      -2.9945      1.00000
     35      -2.9730      1.00000
     36      -2.9413      1.00000
     37      -2.8962      1.00000
     38      -2.8664      1.00000
     39      -2.7395      1.00000
     40      -2.6119      1.00000
     41      -2.5999      1.00000
     42      -2.5120      1.00000
     43      -2.4351      1.00000
     44      -2.1452      1.00000
     45      -2.0564      1.00000
     46      -2.0091      1.00000
     47      -1.7885      1.00000
     48      -1.7733      1.00000
     49      -1.6999      1.00000
     50      -1.6767      1.00000
     51      -1.5781      1.00000
     52      -1.5210      1.00000
     53      -1.3954      1.00000
     54      -1.3860      1.00000
     55      -1.3788      1.00000
     56      -0.9834      1.00000
     57      -0.9762      1.00000
     58      -0.8243      1.00000
     59      -0.7623      1.00000
     60      -0.7483      1.00000
     61      -0.4405      1.00000
     62      -0.3086      1.00000
     63      -0.1480      1.00000
     64      -0.1049      1.00000
     65       0.0374      0.89849
     66       0.1791      0.00311
     67       0.2300      0.00001
     68       0.5466      0.00000
     69       1.6123      0.00000
     70       2.1040      0.00000
     71       2.1850      0.00000
     72       2.2242      0.00000
     73       3.0125      0.00000
     74       3.0889      0.00000
     75       4.5642      0.00000
     76       4.6756      0.00000
     77       4.8832      0.00000
     78       5.4835      0.00000
     79       6.4607      0.00000
     80       6.7503      0.00000
     81       7.4183      0.00000
     82       7.4369      0.00000
     83       7.4981      0.00000
     84       7.5419      0.00000
     85       7.7107      0.00000
     86       7.9127      0.00000
     87       8.0124      0.00000
     88       8.0546      0.00000
     89       8.3590      0.00000
     90       8.6958      0.00000
     91       9.1622      0.00000
     92       9.3907      0.00000
     93       9.5758      0.00000
     94       9.7087      0.00000
     95       9.7697      0.00000
     96       9.8045      0.00000
     97       9.9942      0.00000
     98      10.2118      0.00000
     99      10.4985      0.00000
    100      10.6995      0.00000
    101      11.0082      0.00000
    102      11.1624      0.00000
    103      11.4647      0.00000
    104      11.6781      0.00000
    105      11.8854      0.00000
    106      12.1049      0.00000
    107      12.3936      0.00000
    108      12.4263      0.00000
    109      12.6101      0.00000
    110      12.7034      0.00000
    111      12.8347      0.00000
    112      12.8897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.689   0.005  -0.004  -0.007  -0.001  -6.786   0.005  -0.004
  0.005  -6.513   0.003  -0.002  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.499   0.006  -0.003  -0.004   0.003  -6.601
 -0.007  -0.002   0.006  -6.514   0.005  -0.007  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.688  -0.001  -0.012  -0.003
 -6.786   0.005  -0.004  -0.007  -0.001  -6.867   0.005  -0.004
  0.005  -6.615   0.003  -0.001  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.601   0.006  -0.003  -0.004   0.003  -6.688
 -0.007  -0.001   0.006  -6.616   0.005  -0.006  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.671   0.006   0.001  -0.005   0.001  -6.768   0.006   0.001
  0.006  -6.498   0.003   0.001  -0.012   0.006  -6.601   0.003
  0.001   0.003  -6.477   0.006  -0.000   0.001   0.003  -6.580
 -0.005   0.001   0.006  -6.497   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.672   0.001  -0.012  -0.000
 -6.768   0.006   0.001  -0.005   0.001  -6.850   0.006   0.001
  0.006  -6.601   0.003   0.001  -0.012   0.006  -6.687   0.003
  0.001   0.003  -6.580   0.006  -0.000   0.001   0.003  -6.667
 -0.005   0.001   0.006  -6.599   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.000   0.006  -6.769   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.021  -0.069  -0.182  -0.008  -1.707  -0.015   0.046   0.006   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.021   4.627   0.070  -0.045  -0.210  -0.013  -2.691  -0.044   0.029   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.069   0.070   4.462   0.138  -0.043   0.049  -0.046  -2.920  -0.090   0.030   1.040  -0.174   0.005  -0.380   0.001   0.000
 -0.182  -0.045   0.138   4.576   0.016   0.021   0.030  -0.088  -2.657  -0.009   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.008  -0.210  -0.043   0.016   2.550   0.005   0.027   0.028  -0.012  -1.714  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.707  -0.013   0.049   0.021   0.005   2.467   0.009  -0.033   0.108  -0.004   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.015  -2.691  -0.046   0.030   0.027   0.009   2.641   0.029  -0.020   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.044  -2.920  -0.088   0.028  -0.033   0.029   3.156   0.058  -0.020  -0.832   0.082  -0.004   0.418  -0.001   0.000
  0.006   0.029  -0.090  -2.657  -0.012   0.108  -0.020   0.058   2.618   0.007  -0.029   0.008   0.001   0.006   0.266   0.000
  0.005   0.038   0.030  -0.009  -1.714  -0.004   0.095  -0.020   0.007   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.415  -0.502   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.256   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.010  -0.001   0.000   0.002   0.418   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.117   0.034   0.062  -0.114  -0.017  -0.072  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.006   0.035   0.003  -0.019  -0.033   0.004  -0.022  -0.002  -0.004  -0.001   0.002   0.002  -0.001   0.000
  0.117  -0.006   0.186  -0.010   0.066  -0.079   0.004  -0.108   0.006  -0.045   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.035  -0.010   0.098   0.030  -0.023  -0.022   0.006  -0.057  -0.020  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.003   0.066   0.030   0.108  -0.043  -0.002  -0.041  -0.018  -0.065   0.008  -0.002  -0.000  -0.003  -0.002   0.000
 -0.114  -0.019  -0.079  -0.023  -0.043   0.066   0.011   0.047   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.004  -0.022  -0.002   0.011   0.014  -0.003   0.014   0.001   0.002   0.001  -0.002  -0.002   0.000  -0.000
 -0.072   0.004  -0.108   0.006  -0.041   0.047  -0.003   0.058  -0.004   0.027  -0.014  -0.000   0.001   0.005   0.003  -0.000
 -0.021  -0.022   0.006  -0.057  -0.018   0.013   0.014  -0.004   0.029   0.012   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.002  -0.045  -0.020  -0.065   0.029   0.001   0.027   0.012   0.033  -0.005   0.001  -0.000   0.002   0.001  -0.000
  0.015  -0.004   0.022  -0.006   0.008  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001  -0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.003   0.003  -0.002   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.001  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.092        -0.080
    CHARGE:  cpu time      0.4220: real time      0.4222
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7256: real time      2.7259
    STRESS:  cpu time      4.4775: real time      4.4780
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35581.14191 35502.46005-42249.08201    -1.41209     0.15587    16.72731
  Hartree 37586.88491 37571.77784-36846.34869    -0.34741     0.08034     0.93187
  E(xc)    -562.81913  -563.18367  -568.85118    -0.01246    -0.00665     0.08031
  Local  -75381.39635-75311.21853 76765.25923     1.38308    -0.34708   -12.26651
  n-local    19.40321    19.56049    19.32936    -0.04923    -0.00936    -0.34728
  augment   623.14759   624.82533   665.83861     0.12681     0.05813     0.00845
  Kinetic  1843.34796  1865.91733  1952.75268     0.35956     0.10323    -4.93865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.16723   -18.73848    10.02067     0.04827     0.03448     0.19551
  in kB     -56.21133   -54.95395    29.38740     0.14156     0.10111     0.57336
  external pressure =      -27.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.259E-01 -.385E-03 0.187E+04   -.808E-01 -.207E-01 -.187E+04   0.324E-01 0.150E-01 -.118E+01   -.285E-04 0.762E-04 -.529E-03
   -.464E-01 -.186E-01 0.187E+04   0.808E-01 -.269E-01 -.187E+04   -.213E-01 0.305E-01 -.117E+01   0.279E-04 0.253E-04 -.487E-03
   -.332E-01 -.144E-01 0.187E+04   -.512E-02 0.705E-01 -.187E+04   0.244E-01 -.345E-01 -.124E+01   -.443E-04 -.338E-04 -.569E-03
   -.533E-02 0.125E-01 0.187E+04   0.643E-02 -.228E-01 -.187E+04   0.273E-03 0.716E-02 -.232E+01   0.454E-04 -.665E-04 -.553E-03
   -.117E+00 0.118E+01 0.117E+03   0.104E+00 -.156E+01 -.117E+03   0.243E-01 0.394E+00 0.919E+00   -.327E-04 0.173E-04 -.141E-02
   -.227E+00 -.436E+00 0.117E+03   0.237E+00 0.425E+00 -.117E+03   -.252E-02 0.258E-01 0.100E+01   0.566E-05 -.115E-04 -.140E-02
   -.152E+01 -.383E+00 0.117E+03   0.179E+01 0.570E+00 -.117E+03   -.281E+00 -.204E+00 0.823E+00   -.200E-04 0.150E-04 -.141E-02
   0.131E+01 -.359E+00 0.117E+03   -.166E+01 0.565E+00 -.117E+03   0.354E+00 -.218E+00 0.867E+00   0.165E-04 -.191E-04 -.142E-02
   -.811E+01 0.221E+00 -.148E+04   0.828E+01 -.214E+00 0.148E+04   -.190E+00 -.726E-02 -.228E+01   -.788E-05 0.359E-04 -.101E-02
   0.158E+01 -.147E+01 -.160E+04   -.175E+01 0.138E+01 0.160E+04   0.198E+00 0.895E-01 0.711E+00   0.795E-04 0.473E-04 -.903E-03
   -.792E+00 0.160E+01 -.161E+04   0.712E+00 -.164E+01 0.161E+04   0.492E-01 0.784E-01 0.101E+01   0.772E-04 -.638E-04 -.107E-02
   0.181E+01 -.202E+00 -.161E+04   -.176E+01 0.350E+00 0.161E+04   -.906E-01 -.176E+00 0.102E+01   0.149E-03 -.342E-04 -.890E-03
   0.490E+02 -.247E+00 -.139E+04   -.882E+02 0.426E+00 0.140E+04   0.393E+02 -.174E+00 -.951E+01   0.146E-03 0.198E-04 0.445E-03
   -.749E+02 0.265E+00 -.251E+03   0.822E+02 -.293E+00 0.254E+03   -.743E+01 0.265E-01 -.313E+01   0.667E-05 0.206E-07 0.510E-04
 -----------------------------------------------------------------------------------------------
   -.320E+02 0.147E+00 0.145E+02   -.284E-13 -.161E-14 -.455E-12   0.320E+02 -.147E+00 -.145E+02   0.420E-03 0.822E-05 -.112E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.022481     -0.005983     -0.943096
      4.15779      0.80017      8.00000         0.013149     -0.014964     -0.937536
      2.77186      3.20067      8.00000        -0.013984      0.021525     -0.986253
      5.54372      3.20067      8.00000         0.001430     -0.003215     -1.574612
      5.54372      1.60033     10.26321         0.011641      0.008982      1.148826
      2.77186      1.60033     10.26321         0.007883      0.014139      0.992570
      6.92965      4.00083     10.26321        -0.003519     -0.017870      1.107390
      4.15779      4.00083     10.26321        -0.000538     -0.011582      1.150680
      0.01388      0.00017     12.72536        -0.027734     -0.000343      0.012223
      5.55259      4.79919     12.66052         0.022056      0.002019     -0.003066
      1.39883      2.39942     12.66653        -0.030954      0.032171     -0.009491
      4.17361      2.40373     12.66596        -0.032003     -0.028495      0.000441
      5.38617      0.00306     14.70538         0.136190      0.004724      0.087749
      3.52769      4.80071     15.06409        -0.061136     -0.001107     -0.045825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000141      0.000012     -0.000257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26231136 eV

  energy  without entropy=      -80.23700508  energy(sigma->0) =      -80.24965822
 d Force = 0.6778387E-03[ 0.609E-03, 0.747E-03]  d Energy = 0.6928170E-03-0.150E-04
 d Force = 0.1594716E+02[ 0.159E+02, 0.159E+02]  d Ewald  = 0.1594716E+02 0.869E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0432: real time      3.0438


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3000: real time      0.3001
    FEWALD:  cpu time      0.0114: real time      0.0114
    ORTHCH:  cpu time      0.3329: real time      0.3330
     LOOP+:  cpu time    103.1319: real time    103.1541


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.9060: real time      2.9064
     EDDAV:  cpu time      2.2716: real time      2.2723
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3316
    MIXING:  cpu time      0.1009: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      5.7005: real time      5.7019

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1820824E-03  (-0.1007609E+00)
 number of electron     127.0000012 magnetization       1.1492145
 augmentation part       37.9329864 magnetization       0.6016014

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025499 electrons x Angstroem
 Tr[quadrupol]      -639.363753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000108 eV
 added-field ion interaction         -0.318971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20337E-01    rms(broyden)= 0.20279E-01
  rms(prec ) = 0.20820E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.80358799
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.57066440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97587756
  PAW double counting   =     11052.13080310   -10745.94837899
  entropy T*S    EENTRO =        -0.02512094
  eigenvalues    EBANDS =      -440.49709446
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26212862 eV

  energy without entropy =      -80.23700768  energy(sigma->0) =      -80.24956815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1003
    SETDIJ:  cpu time      2.9028: real time      2.9032
     EDDAV:  cpu time      2.3739: real time      2.3743
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3309: real time      0.3309
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.8108: real time      5.8117

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1284300E-02  (-0.1409133E-02)
 number of electron     127.0000012 magnetization       1.1495405
 augmentation part       37.9338936 magnetization       0.5928827

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028180 electrons x Angstroem
 Tr[quadrupol]      -639.354056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000132 eV
 added-field ion interaction         -0.352509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18552E-01    rms(broyden)= 0.18548E-01
  rms(prec ) = 0.21034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4672
  0.4672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.77002627
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.35032251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97901830
  PAW double counting   =     11049.57152116   -10743.37596911
  entropy T*S    EENTRO =        -0.02520950
  eigenvalues    EBANDS =      -440.70133905
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26341292 eV

  energy without entropy =      -80.23820342  energy(sigma->0) =      -80.25080817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9095: real time      2.9100
     EDDAV:  cpu time      2.3072: real time      2.3077
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3349: real time      0.3349
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.7661: real time      5.7672

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1079126E-03  (-0.1237750E-03)
 number of electron     127.0000012 magnetization       1.1487910
 augmentation part       37.9342097 magnetization       0.6023445

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.022693 electrons x Angstroem
 Tr[quadrupol]      -639.361572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000085 eV
 added-field ion interaction         -0.283875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15739E-01    rms(broyden)= 0.15738E-01
  rms(prec ) = 0.20875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.9063  0.3153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.83870595
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.48164005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97833430
  PAW double counting   =     11049.27116441   -10743.07260532
  entropy T*S    EENTRO =        -0.02524776
  eigenvalues    EBANDS =      -440.64109387
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26352083 eV

  energy without entropy =      -80.23827307  energy(sigma->0) =      -80.25089695


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1095
    SETDIJ:  cpu time      2.9063: real time      2.9069
     EDDAV:  cpu time      2.3160: real time      2.3164
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3412: real time      0.3413
    MIXING:  cpu time      0.1167: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time      5.7905: real time      5.7917

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1597943E-03  (-0.8089629E-04)
 number of electron     127.0000012 magnetization       1.1476055
 augmentation part       37.9325470 magnetization       0.5998649

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028664 electrons x Angstroem
 Tr[quadrupol]      -639.361954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000136 eV
 added-field ion interaction         -0.358564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16224E-01    rms(broyden)= 0.16224E-01
  rms(prec ) = 0.19720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  1.5486  0.3328  0.1921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76396617
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.58070401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97930048
  PAW double counting   =     11048.82679997   -10742.62356766
  entropy T*S    EENTRO =        -0.02479160
  eigenvalues    EBANDS =      -440.47322592
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26336104 eV

  energy without entropy =      -80.23856944  energy(sigma->0) =      -80.25096524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1195: real time      0.1196
    SETDIJ:  cpu time      2.9059: real time      2.9065
     EDDAV:  cpu time      2.3166: real time      2.3170
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3336
    MIXING:  cpu time      0.1057: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.7820: real time      5.7832

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2491413E-03  (-0.3222857E-04)
 number of electron     127.0000012 magnetization       1.1465830
 augmentation part       37.9337315 magnetization       0.5953546

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.025969 electrons x Angstroem
 Tr[quadrupol]      -639.359001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000112 eV
 added-field ion interaction         -0.324846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42886E-02    rms(broyden)= 0.42885E-02
  rms(prec ) = 0.45197E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8712
  2.1769  0.7999  0.3212  0.1868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79770870
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.47717236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98015070
  PAW double counting   =     11048.14304782   -10741.93569198
  entropy T*S    EENTRO =        -0.02524026
  eigenvalues    EBANDS =      -440.61477603
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26311190 eV

  energy without entropy =      -80.23787164  energy(sigma->0) =      -80.25049177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.9051: real time      2.9057
     EDDAV:  cpu time      2.3995: real time      2.3999
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3335
    MIXING:  cpu time      0.1067: real time      0.1073
    --------------------------------------------
      LOOP:  cpu time      5.8552: real time      5.8569

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1712127E-05  (-0.8980099E-05)
 number of electron     127.0000012 magnetization       1.1461977
 augmentation part       37.9338965 magnetization       0.5965563

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026424 electrons x Angstroem
 Tr[quadrupol]      -639.357119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.330544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35555E-02    rms(broyden)= 0.35553E-02
  rms(prec ) = 0.37353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8177
  2.2941  0.9023  0.1864  0.3528  0.3528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79200662
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.44128803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98129653
  PAW double counting   =     11047.71618037   -10741.50489151
  entropy T*S    EENTRO =        -0.02506898
  eigenvalues    EBANDS =      -440.65021013
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26311361 eV

  energy without entropy =      -80.23804463  energy(sigma->0) =      -80.25057912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9051: real time      2.9055
     EDDAV:  cpu time      2.3900: real time      2.3903
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3320
    MIXING:  cpu time      0.1074: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time      5.8479: real time      5.8488

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1544322E-05  (-0.1561204E-05)
 number of electron     127.0000012 magnetization       1.1457970
 augmentation part       37.9337490 magnetization       0.5950965

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026476 electrons x Angstroem
 Tr[quadrupol]      -639.357240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.331188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13894E-02    rms(broyden)= 0.13894E-02
  rms(prec ) = 0.14852E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8270
  2.2790  0.9028  0.9028  0.1868  0.3240  0.3663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79136274
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.44939007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98141616
  PAW double counting   =     11047.68824252   -10741.47653970
  entropy T*S    EENTRO =        -0.02516959
  eigenvalues    EBANDS =      -440.64189564
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26311206 eV

  energy without entropy =      -80.23794247  energy(sigma->0) =      -80.25052727


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9067: real time      2.9071
     EDDAV:  cpu time      2.3702: real time      2.3708
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3332
    MIXING:  cpu time      0.1091: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time      5.8322: real time      5.8333

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2374761E-04  (-0.4182438E-06)
 number of electron     127.0000012 magnetization       1.1452258
 augmentation part       37.9335673 magnetization       0.5957016

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026506 electrons x Angstroem
 Tr[quadrupol]      -639.357444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.331567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10761E-02    rms(broyden)= 0.10761E-02
  rms(prec ) = 0.11900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8783
  2.3551  1.1868  1.1868  0.5261  0.1866  0.3930  0.3138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79098314
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45887260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98137452
  PAW double counting   =     11047.66899733   -10741.45704801
  entropy T*S    EENTRO =        -0.02511963
  eigenvalues    EBANDS =      -440.63231208
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26313581 eV

  energy without entropy =      -80.23801618  energy(sigma->0) =      -80.25057599


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1130
    SETDIJ:  cpu time      2.9113: real time      2.9118
     EDDAV:  cpu time      2.0282: real time      2.0286
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3392: real time      0.3394
    MIXING:  cpu time      0.1107: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time      5.5032: real time      5.5044

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1707112E-04  (-0.1586614E-06)
 number of electron     127.0000012 magnetization       1.1447701
 augmentation part       37.9335701 magnetization       0.5949770

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026457 electrons x Angstroem
 Tr[quadrupol]      -639.357280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.330958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54022E-03    rms(broyden)= 0.54021E-03
  rms(prec ) = 0.58308E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8855
  2.4103  1.3119  1.3119  0.6558  0.1867  0.5084  0.3160  0.3831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79159296
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45601942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98141280
  PAW double counting   =     11047.64454781   -10741.43253050
  entropy T*S    EENTRO =        -0.02512914
  eigenvalues    EBANDS =      -440.63588890
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26315288 eV

  energy without entropy =      -80.23802374  energy(sigma->0) =      -80.25058831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1118
    SETDIJ:  cpu time      2.9070: real time      2.9076
     EDDAV:  cpu time      1.9174: real time      1.9177
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3504: real time      0.3505
    MIXING:  cpu time      0.1169: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      5.4043: real time      5.4054

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1591046E-04  (-0.6425909E-07)
 number of electron     127.0000012 magnetization       1.1443876
 augmentation part       37.9336136 magnetization       0.5946331

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026468 electrons x Angstroem
 Tr[quadrupol]      -639.357149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.331088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32216E-03    rms(broyden)= 0.32216E-03
  rms(prec ) = 0.34231E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8828
  2.4497  1.5458  1.1952  0.8970  0.5969  0.1867  0.3159  0.4009  0.3566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79146252
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45450041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98146385
  PAW double counting   =     11047.63365045   -10741.42170760
  entropy T*S    EENTRO =        -0.02513531
  eigenvalues    EBANDS =      -440.63726382
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26316879 eV

  energy without entropy =      -80.23803348  energy(sigma->0) =      -80.25060114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.9002: real time      2.9008
     EDDAV:  cpu time      1.9038: real time      1.9041
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3532: real time      0.3532
    MIXING:  cpu time      0.1049: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.3753: real time      5.3764

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1272563E-04  (-0.1924846E-07)
 number of electron     127.0000012 magnetization       1.1439533
 augmentation part       37.9336141 magnetization       0.5942311

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026479 electrons x Angstroem
 Tr[quadrupol]      -639.357170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.331224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21082E-03    rms(broyden)= 0.21082E-03
  rms(prec ) = 0.21887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9026
  2.5240  1.8115  1.1294  1.1294  0.6995  0.1867  0.4903  0.3948  0.3157  0.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79132672
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45637280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98145895
  PAW double counting   =     11047.62851943   -10741.41664358
  entropy T*S    EENTRO =        -0.02513645
  eigenvalues    EBANDS =      -440.63519532
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26318152 eV

  energy without entropy =      -80.23804507  energy(sigma->0) =      -80.25061330


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1217: real time      0.1218
    SETDIJ:  cpu time      2.9063: real time      2.9075
     EDDAV:  cpu time      1.9019: real time      1.9021
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3378: real time      0.3380
    MIXING:  cpu time      0.1160: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time      5.3845: real time      5.3861

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1363564E-04  (-0.6020506E-08)
 number of electron     127.0000012 magnetization       1.1433565
 augmentation part       37.9336076 magnetization       0.5936818

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026492 electrons x Angstroem
 Tr[quadrupol]      -639.357206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000116 eV
 added-field ion interaction         -0.331392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16343E-03    rms(broyden)= 0.16343E-03
  rms(prec ) = 0.16585E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9535
  2.7264  2.0702  1.2651  1.2651  0.8226  0.6246  0.1867  0.4953  0.3809  0.3152
  0.3362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79115828
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45847934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98142548
  PAW double counting   =     11047.62185731   -10741.41000761
  entropy T*S    EENTRO =        -0.02513564
  eigenvalues    EBANDS =      -440.63287516
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26319515 eV

  energy without entropy =      -80.23805952  energy(sigma->0) =      -80.25062734


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9052: real time      2.9058
     EDDAV:  cpu time      1.9161: real time      1.9165
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3322
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      5.3835: real time      5.3846

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1758178E-04  (-0.4816016E-08)
 number of electron     127.0000012 magnetization       1.1426492
 augmentation part       37.9336109 magnetization       0.5930861

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026539 electrons x Angstroem
 Tr[quadrupol]      -639.357098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000117 eV
 added-field ion interaction         -0.331980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14275E-03    rms(broyden)= 0.14275E-03
  rms(prec ) = 0.15149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0398
  3.4202  2.3188  1.4011  1.4011  0.8517  0.8517  0.1867  0.5582  0.4583  0.3786
  0.3156  0.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.79057046
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45778662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98141208
  PAW double counting   =     11047.61175704   -10741.39992785
  entropy T*S    EENTRO =        -0.02513343
  eigenvalues    EBANDS =      -440.63296595
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26321274 eV

  energy without entropy =      -80.23807931  energy(sigma->0) =      -80.25064602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9044: real time      2.9049
     EDDAV:  cpu time      1.9300: real time      1.9303
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3337
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      5.4003: real time      5.4013

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1748969E-04  (-0.4708835E-08)
 number of electron     127.0000012 magnetization       1.1419895
 augmentation part       37.9336179 magnetization       0.5925007

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026589 electrons x Angstroem
 Tr[quadrupol]      -639.356927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000117 eV
 added-field ion interaction         -0.332609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85527E-04    rms(broyden)= 0.85525E-04
  rms(prec ) = 0.96041E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2201
  5.6133  2.4997  1.6659  1.1755  1.1755  0.8804  0.1867  0.6350  0.5470  0.4515
  0.3790  0.3155  0.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78994016
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45609280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98141140
  PAW double counting   =     11047.60443930   -10741.39263534
  entropy T*S    EENTRO =        -0.02513224
  eigenvalues    EBANDS =      -440.63402222
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26323023 eV

  energy without entropy =      -80.23809798  energy(sigma->0) =      -80.25066410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9030: real time      2.9036
     EDDAV:  cpu time      1.9278: real time      1.9282
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3372: real time      0.3372
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      5.4019: real time      5.4029

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1198100E-04  (-0.6092756E-08)
 number of electron     127.0000012 magnetization       1.1417978
 augmentation part       37.9336159 magnetization       0.5924042

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026621 electrons x Angstroem
 Tr[quadrupol]      -639.356775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000117 eV
 added-field ion interaction         -0.333009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50013E-04    rms(broyden)= 0.50013E-04
  rms(prec ) = 0.53768E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2799
  6.8595  2.5415  1.7802  1.2137  1.2137  0.8071  0.8071  0.1867  0.5773  0.4904
  0.3155  0.3358  0.3809  0.4088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78953994
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45453762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98139598
  PAW double counting   =     11047.60223329   -10741.39042596
  entropy T*S    EENTRO =        -0.02513301
  eigenvalues    EBANDS =      -440.63517634
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26324221 eV

  energy without entropy =      -80.23810919  energy(sigma->0) =      -80.25067570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      2.9065: real time      2.9071
     EDDAV:  cpu time      1.9279: real time      1.9283
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3360: real time      0.3360
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      5.4041: real time      5.4052

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1977940E-05  (-0.1543109E-08)
 number of electron     127.0000012 magnetization       1.1416681
 augmentation part       37.9336143 magnetization       0.5923053

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026633 electrons x Angstroem
 Tr[quadrupol]      -639.356714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000117 eV
 added-field ion interaction         -0.333160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39365E-04    rms(broyden)= 0.39365E-04
  rms(prec ) = 0.45092E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3190
  7.7364  2.5514  1.8891  1.3204  1.3204  0.9022  0.9022  0.1867  0.5916  0.5473
  0.4509  0.3155  0.3813  0.3368  0.3527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78938939
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45374018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98138817
  PAW double counting   =     11047.60255108   -10741.39073358
  entropy T*S    EENTRO =        -0.02513256
  eigenvalues    EBANDS =      -440.63582803
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26324418 eV

  energy without entropy =      -80.23811163  energy(sigma->0) =      -80.25067791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1119
    SETDIJ:  cpu time      2.9069: real time      2.9074
     EDDAV:  cpu time      1.8664: real time      1.8667
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8858: real time      4.8868

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.3964378E-06  (-0.6214223E-09)
 number of electron     127.0000012 magnetization       1.1416681
 augmentation part       37.9336143 magnetization       0.5923053

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026645 electrons x Angstroem
 Tr[quadrupol]      -639.356658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000118 eV
 added-field ion interaction         -0.333300 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78924881
  Ewald energy   TEWEN  =     28802.65088869
  -Hartree energ DENC   =    -38280.45303026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98138556
  PAW double counting   =     11047.60330760   -10741.39147966
  entropy T*S    EENTRO =        -0.02513214
  eigenvalues    EBANDS =      -440.63640602
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26324458 eV

  energy without entropy =      -80.23811244  energy(sigma->0) =      -80.25067851


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7294       2 -73.7243       3 -73.7315       4 -73.7561       5 -74.1102
       6 -73.9308       7 -74.1047       8 -74.1068       9 -74.6295      10 -73.6178
      11 -73.6064      12 -73.6107      13 -75.2028      14 -38.9624
 
 
 
 E-fermi :   0.0796     XC(G=0):  -5.6307     alpha+bet : -5.6938

 val. band max:        0.0571358643   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0827328890   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0255970246
 Fermi energy:         0.0796032263

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8457      1.00000
      2      -9.1591      1.00000
      3      -7.5775      1.00000
      4      -7.0611      1.00000
      5      -6.8104      1.00000
      6      -6.5765      1.00000
      7      -6.5617      1.00000
      8      -6.4835      1.00000
      9      -6.3418      1.00000
     10      -6.3384      1.00000
     11      -6.2892      1.00000
     12      -5.9040      1.00000
     13      -5.8997      1.00000
     14      -5.8294      1.00000
     15      -5.7586      1.00000
     16      -5.7445      1.00000
     17      -5.6576      1.00000
     18      -4.6396      1.00000
     19      -4.5373      1.00000
     20      -4.1124      1.00000
     21      -3.9935      1.00000
     22      -3.9532      1.00000
     23      -3.8808      1.00000
     24      -3.7587      1.00000
     25      -3.6245      1.00000
     26      -3.6231      1.00000
     27      -3.5240      1.00000
     28      -3.3085      1.00000
     29      -3.3047      1.00000
     30      -3.1820      1.00000
     31      -3.1807      1.00000
     32      -2.9676      1.00000
     33      -2.9103      1.00000
     34      -2.8527      1.00000
     35      -2.8312      1.00000
     36      -2.4118      1.00000
     37      -2.2425      1.00000
     38      -2.2054      1.00000
     39      -1.8954      1.00000
     40      -1.5431      1.00000
     41      -1.4328      1.00000
     42      -1.3936      1.00000
     43      -1.3877      1.00000
     44      -1.3401      1.00000
     45      -1.3238      1.00000
     46      -1.3031      1.00000
     47      -0.9229      1.00000
     48      -0.7509      1.00000
     49      -0.6727      1.00000
     50      -0.6056      1.00000
     51      -0.3603      1.00000
     52      -0.3252      1.00000
     53      -0.2502      1.00000
     54      -0.1934      1.00000
     55      -0.1838      1.00000
     56      -0.1007      1.00000
     57      -0.0938      1.00000
     58       0.0506      0.79371
     59       0.0827      0.46473
     60       0.0835      0.45566
     61       0.2294      0.00001
     62       0.2722      0.00000
     63       0.2761      0.00000
     64       0.3977      0.00000
     65       0.3990      0.00000
     66       0.3994      0.00000
     67       0.4892      0.00000
     68       0.9954      0.00000
     69       1.1536      0.00000
     70       1.2876      0.00000
     71       1.6269      0.00000
     72       2.7207      0.00000
     73       2.7660      0.00000
     74       2.7905      0.00000
     75       2.8006      0.00000
     76       2.8223      0.00000
     77       2.8638      0.00000
     78       5.2388      0.00000
     79       5.6491      0.00000
     80       5.8561      0.00000
     81       5.8935      0.00000
     82       5.9549      0.00000
     83       6.0812      0.00000
     84       6.1139      0.00000
     85       6.4214      0.00000
     86       6.4505      0.00000
     87       6.8146      0.00000
     88       6.8612      0.00000
     89       7.7585      0.00000
     90       7.9515      0.00000
     91       8.5445      0.00000
     92       9.1747      0.00000
     93       9.4400      0.00000
     94       9.8125      0.00000
     95      10.1662      0.00000
     96      10.6178      0.00000
     97      10.7868      0.00000
     98      10.9042      0.00000
     99      11.0399      0.00000
    100      11.0549      0.00000
    101      11.0984      0.00000
    102      11.1428      0.00000
    103      11.2389      0.00000
    104      11.4846      0.00000
    105      11.9750      0.00000
    106      12.0431      0.00000
    107      12.0997      0.00000
    108      12.2221      0.00000
    109      12.4380      0.00000
    110      12.4653      0.00000
    111      12.5403      0.00000
    112      12.7698      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8443      1.00000
      2      -7.4046      1.00000
      3      -7.3079      1.00000
      4      -6.7030      1.00000
      5      -6.0684      1.00000
      6      -6.0035      1.00000
      7      -5.7009      1.00000
      8      -5.6332      1.00000
      9      -5.5115      1.00000
     10      -5.5082      1.00000
     11      -5.3550      1.00000
     12      -5.3161      1.00000
     13      -5.0416      1.00000
     14      -5.0005      1.00000
     15      -4.8117      1.00000
     16      -4.7059      1.00000
     17      -4.6335      1.00000
     18      -4.6129      1.00000
     19      -4.3869      1.00000
     20      -4.2990      1.00000
     21      -4.2132      1.00000
     22      -4.1633      1.00000
     23      -4.1313      1.00000
     24      -4.1020      1.00000
     25      -3.9321      1.00000
     26      -3.7131      1.00000
     27      -3.6060      1.00000
     28      -3.5848      1.00000
     29      -3.4755      1.00000
     30      -3.3628      1.00000
     31      -3.3305      1.00000
     32      -3.2911      1.00000
     33      -3.1743      1.00000
     34      -3.0455      1.00000
     35      -3.0082      1.00000
     36      -2.9679      1.00000
     37      -2.9313      1.00000
     38      -2.8990      1.00000
     39      -2.8216      1.00000
     40      -2.6511      1.00000
     41      -2.6060      1.00000
     42      -2.5141      1.00000
     43      -2.4261      1.00000
     44      -2.1702      1.00000
     45      -2.1471      1.00000
     46      -2.0635      1.00000
     47      -1.8417      1.00000
     48      -1.8278      1.00000
     49      -1.7426      1.00000
     50      -1.7270      1.00000
     51      -1.6206      1.00000
     52      -1.5781      1.00000
     53      -1.5279      1.00000
     54      -1.4506      1.00000
     55      -1.4459      1.00000
     56      -1.2881      1.00000
     57      -0.9085      1.00000
     58      -0.8693      1.00000
     59      -0.8106      1.00000
     60      -0.7303      1.00000
     61      -0.5215      1.00000
     62      -0.4578      1.00000
     63      -0.2052      1.00000
     64      -0.1258      1.00000
     65      -0.0365      0.99949
     66       0.0430      0.84974
     67       0.1341      0.06177
     68       0.5032      0.00000
     69       1.5245      0.00000
     70       2.0527      0.00000
     71       2.1378      0.00000
     72       2.1971      0.00000
     73       3.0209      0.00000
     74       3.0366      0.00000
     75       4.5728      0.00000
     76       4.6972      0.00000
     77       4.8344      0.00000
     78       5.4492      0.00000
     79       6.3588      0.00000
     80       6.8322      0.00000
     81       7.2836      0.00000
     82       7.4341      0.00000
     83       7.5149      0.00000
     84       7.5608      0.00000
     85       7.7872      0.00000
     86       7.8951      0.00000
     87       7.9953      0.00000
     88       8.0176      0.00000
     89       8.2955      0.00000
     90       8.5815      0.00000
     91       9.1702      0.00000
     92       9.4186      0.00000
     93       9.4552      0.00000
     94       9.6258      0.00000
     95       9.7050      0.00000
     96       9.8466      0.00000
     97       9.9808      0.00000
     98      10.0678      0.00000
     99      10.4965      0.00000
    100      10.6639      0.00000
    101      10.9380      0.00000
    102      11.0697      0.00000
    103      11.4568      0.00000
    104      11.5406      0.00000
    105      11.8663      0.00000
    106      12.1152      0.00000
    107      12.2625      0.00000
    108      12.5328      0.00000
    109      12.5604      0.00000
    110      12.6950      0.00000
    111      12.7889      0.00000
    112      12.8759      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8443      1.00000
      2      -7.4133      1.00000
      3      -7.3108      1.00000
      4      -6.6823      1.00000
      5      -6.0611      1.00000
      6      -6.0403      1.00000
      7      -5.6831      1.00000
      8      -5.6091      1.00000
      9      -5.5173      1.00000
     10      -5.4936      1.00000
     11      -5.3596      1.00000
     12      -5.3116      1.00000
     13      -5.0528      1.00000
     14      -4.9989      1.00000
     15      -4.8952      1.00000
     16      -4.7202      1.00000
     17      -4.6295      1.00000
     18      -4.5968      1.00000
     19      -4.4193      1.00000
     20      -4.3169      1.00000
     21      -4.1978      1.00000
     22      -4.1656      1.00000
     23      -4.1180      1.00000
     24      -4.0792      1.00000
     25      -3.8526      1.00000
     26      -3.7008      1.00000
     27      -3.6278      1.00000
     28      -3.5782      1.00000
     29      -3.4611      1.00000
     30      -3.3549      1.00000
     31      -3.3221      1.00000
     32      -3.2952      1.00000
     33      -3.1710      1.00000
     34      -3.0387      1.00000
     35      -3.0042      1.00000
     36      -2.9664      1.00000
     37      -2.9337      1.00000
     38      -2.8947      1.00000
     39      -2.7978      1.00000
     40      -2.6486      1.00000
     41      -2.6169      1.00000
     42      -2.5173      1.00000
     43      -2.5116      1.00000
     44      -2.1669      1.00000
     45      -2.1476      1.00000
     46      -2.0605      1.00000
     47      -1.8448      1.00000
     48      -1.8155      1.00000
     49      -1.7389      1.00000
     50      -1.7262      1.00000
     51      -1.6188      1.00000
     52      -1.5837      1.00000
     53      -1.5228      1.00000
     54      -1.4499      1.00000
     55      -1.4490      1.00000
     56      -1.2844      1.00000
     57      -0.9129      1.00000
     58      -0.8594      1.00000
     59      -0.8121      1.00000
     60      -0.7288      1.00000
     61      -0.5293      1.00000
     62      -0.4504      1.00000
     63      -0.2065      1.00000
     64      -0.1290      1.00000
     65      -0.0339      0.99934
     66       0.0492      0.80474
     67       0.1345      0.06033
     68       0.4834      0.00000
     69       1.5223      0.00000
     70       2.0516      0.00000
     71       2.1367      0.00000
     72       2.1897      0.00000
     73       3.0222      0.00000
     74       3.0386      0.00000
     75       4.5268      0.00000
     76       4.7183      0.00000
     77       4.8361      0.00000
     78       5.4730      0.00000
     79       6.3716      0.00000
     80       6.8327      0.00000
     81       7.2840      0.00000
     82       7.4409      0.00000
     83       7.4970      0.00000
     84       7.5640      0.00000
     85       7.7774      0.00000
     86       7.9278      0.00000
     87       7.9877      0.00000
     88       8.0146      0.00000
     89       8.3343      0.00000
     90       8.5168      0.00000
     91       9.1280      0.00000
     92       9.3922      0.00000
     93       9.5231      0.00000
     94       9.6504      0.00000
     95       9.7117      0.00000
     96       9.8819      0.00000
     97      10.0015      0.00000
     98      10.0372      0.00000
     99      10.4520      0.00000
    100      10.6305      0.00000
    101      10.9385      0.00000
    102      11.0513      0.00000
    103      11.3730      0.00000
    104      11.6146      0.00000
    105      11.9235      0.00000
    106      12.1495      0.00000
    107      12.2980      0.00000
    108      12.4844      0.00000
    109      12.6837      0.00000
    110      12.7067      0.00000
    111      12.7508      0.00000
    112      12.8404      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8445      1.00000
      2      -7.4133      1.00000
      3      -7.3054      1.00000
      4      -6.6865      1.00000
      5      -6.0672      1.00000
      6      -6.0326      1.00000
      7      -5.6958      1.00000
      8      -5.6247      1.00000
      9      -5.5130      1.00000
     10      -5.4954      1.00000
     11      -5.3700      1.00000
     12      -5.2796      1.00000
     13      -5.0438      1.00000
     14      -4.9938      1.00000
     15      -4.8580      1.00000
     16      -4.7275      1.00000
     17      -4.6351      1.00000
     18      -4.5895      1.00000
     19      -4.4083      1.00000
     20      -4.2520      1.00000
     21      -4.2286      1.00000
     22      -4.1663      1.00000
     23      -4.1113      1.00000
     24      -4.0154      1.00000
     25      -3.9534      1.00000
     26      -3.7841      1.00000
     27      -3.5907      1.00000
     28      -3.5625      1.00000
     29      -3.4596      1.00000
     30      -3.3573      1.00000
     31      -3.3238      1.00000
     32      -3.2917      1.00000
     33      -3.1650      1.00000
     34      -3.0379      1.00000
     35      -3.0133      1.00000
     36      -2.9829      1.00000
     37      -2.9338      1.00000
     38      -2.9022      1.00000
     39      -2.7888      1.00000
     40      -2.6492      1.00000
     41      -2.6412      1.00000
     42      -2.5615      1.00000
     43      -2.5124      1.00000
     44      -2.2063      1.00000
     45      -2.1581      1.00000
     46      -2.1339      1.00000
     47      -1.8419      1.00000
     48      -1.8074      1.00000
     49      -1.7463      1.00000
     50      -1.7254      1.00000
     51      -1.6140      1.00000
     52      -1.5779      1.00000
     53      -1.4509      1.00000
     54      -1.4473      1.00000
     55      -1.4127      1.00000
     56      -1.0473      1.00000
     57      -1.0396      1.00000
     58      -0.8919      1.00000
     59      -0.8371      1.00000
     60      -0.8044      1.00000
     61      -0.4960      1.00000
     62      -0.3615      1.00000
     63      -0.2056      1.00000
     64      -0.1668      1.00000
     65      -0.0366      0.99949
     66       0.0571      0.73744
     67       0.1356      0.05673
     68       0.4889      0.00000
     69       1.5573      0.00000
     70       2.0418      0.00000
     71       2.1207      0.00000
     72       2.1590      0.00000
     73       2.9902      0.00000
     74       3.0472      0.00000
     75       4.5338      0.00000
     76       4.6482      0.00000
     77       4.8390      0.00000
     78       5.4422      0.00000
     79       6.4459      0.00000
     80       6.7407      0.00000
     81       7.4041      0.00000
     82       7.4276      0.00000
     83       7.4612      0.00000
     84       7.5064      0.00000
     85       7.7123      0.00000
     86       7.9109      0.00000
     87       7.9948      0.00000
     88       8.0277      0.00000
     89       8.3294      0.00000
     90       8.6689      0.00000
     91       9.1521      0.00000
     92       9.3726      0.00000
     93       9.5575      0.00000
     94       9.6975      0.00000
     95       9.7634      0.00000
     96       9.7888      0.00000
     97       9.9831      0.00000
     98      10.2057      0.00000
     99      10.4898      0.00000
    100      10.6830      0.00000
    101      11.0089      0.00000
    102      11.1618      0.00000
    103      11.4485      0.00000
    104      11.6657      0.00000
    105      11.8729      0.00000
    106      12.0883      0.00000
    107      12.3789      0.00000
    108      12.4159      0.00000
    109      12.5939      0.00000
    110      12.6948      0.00000
    111      12.8211      0.00000
    112      12.8678      0.00000
 Fermi energy:         0.0796032263

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8329      1.00000
      2      -9.1428      1.00000
      3      -7.5704      1.00000
      4      -7.0156      1.00000
      5      -6.7803      1.00000
      6      -6.4968      1.00000
      7      -6.4720      1.00000
      8      -6.4137      1.00000
      9      -6.3092      1.00000
     10      -6.3060      1.00000
     11      -6.2518      1.00000
     12      -5.8862      1.00000
     13      -5.8823      1.00000
     14      -5.8123      1.00000
     15      -5.7016      1.00000
     16      -5.6872      1.00000
     17      -5.6007      1.00000
     18      -4.6152      1.00000
     19      -4.5169      1.00000
     20      -4.0887      1.00000
     21      -3.9447      1.00000
     22      -3.8909      1.00000
     23      -3.8132      1.00000
     24      -3.6847      1.00000
     25      -3.5016      1.00000
     26      -3.5011      1.00000
     27      -3.4603      1.00000
     28      -3.2557      1.00000
     29      -3.2501      1.00000
     30      -3.1563      1.00000
     31      -3.1548      1.00000
     32      -2.9438      1.00000
     33      -2.8439      1.00000
     34      -2.7816      1.00000
     35      -2.7771      1.00000
     36      -2.3757      1.00000
     37      -2.2193      1.00000
     38      -2.1806      1.00000
     39      -1.8241      1.00000
     40      -1.5116      1.00000
     41      -1.3867      1.00000
     42      -1.3242      1.00000
     43      -1.3177      1.00000
     44      -1.3023      1.00000
     45      -1.2620      1.00000
     46      -1.2291      1.00000
     47      -0.8794      1.00000
     48      -0.7201      1.00000
     49      -0.6437      1.00000
     50      -0.5598      1.00000
     51      -0.2919      1.00000
     52      -0.2600      1.00000
     53      -0.1961      1.00000
     54      -0.1448      1.00000
     55      -0.1347      1.00000
     56      -0.0368      0.99950
     57      -0.0296      0.99900
     58       0.2088      0.00013
     59       0.2207      0.00003
     60       0.2238      0.00002
     61       0.2791      0.00000
     62       0.3062      0.00000
     63       0.3101      0.00000
     64       0.4430      0.00000
     65       0.4782      0.00000
     66       0.4815      0.00000
     67       0.5108      0.00000
     68       1.0134      0.00000
     69       1.1611      0.00000
     70       1.2979      0.00000
     71       1.6429      0.00000
     72       2.7553      0.00000
     73       2.8065      0.00000
     74       2.8256      0.00000
     75       2.8430      0.00000
     76       2.8793      0.00000
     77       2.9051      0.00000
     78       5.2517      0.00000
     79       5.6637      0.00000
     80       5.8789      0.00000
     81       5.9210      0.00000
     82       6.0154      0.00000
     83       6.1083      0.00000
     84       6.1390      0.00000
     85       6.4513      0.00000
     86       6.4965      0.00000
     87       6.8650      0.00000
     88       6.9114      0.00000
     89       7.7899      0.00000
     90       7.9732      0.00000
     91       8.5681      0.00000
     92       9.1871      0.00000
     93       9.4525      0.00000
     94       9.8258      0.00000
     95      10.1929      0.00000
     96      10.6377      0.00000
     97      10.8063      0.00000
     98      10.9191      0.00000
     99      11.0516      0.00000
    100      11.0639      0.00000
    101      11.1081      0.00000
    102      11.1483      0.00000
    103      11.2564      0.00000
    104      11.4907      0.00000
    105      11.9899      0.00000
    106      12.0560      0.00000
    107      12.1121      0.00000
    108      12.2390      0.00000
    109      12.4587      0.00000
    110      12.4829      0.00000
    111      12.5600      0.00000
    112      12.7860      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8314      1.00000
      2      -7.3852      1.00000
      3      -7.2856      1.00000
      4      -6.6912      1.00000
      5      -6.0485      1.00000
      6      -5.9782      1.00000
      7      -5.6528      1.00000
      8      -5.5665      1.00000
      9      -5.4744      1.00000
     10      -5.4626      1.00000
     11      -5.3106      1.00000
     12      -5.2702      1.00000
     13      -4.9563      1.00000
     14      -4.8956      1.00000
     15      -4.7560      1.00000
     16      -4.6633      1.00000
     17      -4.5937      1.00000
     18      -4.5744      1.00000
     19      -4.3501      1.00000
     20      -4.2705      1.00000
     21      -4.1427      1.00000
     22      -4.1067      1.00000
     23      -4.0699      1.00000
     24      -4.0477      1.00000
     25      -3.8661      1.00000
     26      -3.6623      1.00000
     27      -3.5728      1.00000
     28      -3.5359      1.00000
     29      -3.4371      1.00000
     30      -3.3150      1.00000
     31      -3.2991      1.00000
     32      -3.2392      1.00000
     33      -3.1474      1.00000
     34      -3.0038      1.00000
     35      -2.9731      1.00000
     36      -2.9259      1.00000
     37      -2.8956      1.00000
     38      -2.8634      1.00000
     39      -2.7737      1.00000
     40      -2.6067      1.00000
     41      -2.5378      1.00000
     42      -2.4362      1.00000
     43      -2.3976      1.00000
     44      -2.0861      1.00000
     45      -2.0376      1.00000
     46      -1.9857      1.00000
     47      -1.8022      1.00000
     48      -1.7796      1.00000
     49      -1.7151      1.00000
     50      -1.6664      1.00000
     51      -1.5824      1.00000
     52      -1.5234      1.00000
     53      -1.4944      1.00000
     54      -1.4003      1.00000
     55      -1.3808      1.00000
     56      -1.2277      1.00000
     57      -0.8518      1.00000
     58      -0.7813      1.00000
     59      -0.7647      1.00000
     60      -0.6704      1.00000
     61      -0.4746      1.00000
     62      -0.3950      1.00000
     63      -0.1523      1.00000
     64      -0.0711      0.99999
     65       0.0327      0.90768
     66       0.1667      0.00691
     67       0.2243      0.00002
     68       0.5586      0.00000
     69       1.5745      0.00000
     70       2.1239      0.00000
     71       2.2000      0.00000
     72       2.2500      0.00000
     73       3.0477      0.00000
     74       3.0701      0.00000
     75       4.5947      0.00000
     76       4.7284      0.00000
     77       4.8714      0.00000
     78       5.4833      0.00000
     79       6.3707      0.00000
     80       6.8483      0.00000
     81       7.3019      0.00000
     82       7.4713      0.00000
     83       7.5471      0.00000
     84       7.5755      0.00000
     85       7.8041      0.00000
     86       7.9221      0.00000
     87       8.0143      0.00000
     88       8.0418      0.00000
     89       8.3209      0.00000
     90       8.6074      0.00000
     91       9.1890      0.00000
     92       9.4396      0.00000
     93       9.4719      0.00000
     94       9.6428      0.00000
     95       9.7245      0.00000
     96       9.8641      0.00000
     97       9.9968      0.00000
     98      10.0818      0.00000
     99      10.5073      0.00000
    100      10.6899      0.00000
    101      10.9548      0.00000
    102      11.0912      0.00000
    103      11.4736      0.00000
    104      11.5577      0.00000
    105      11.8844      0.00000
    106      12.1365      0.00000
    107      12.2845      0.00000
    108      12.5481      0.00000
    109      12.5764      0.00000
    110      12.7109      0.00000
    111      12.8115      0.00000
    112      12.8960      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8314      1.00000
      2      -7.3934      1.00000
      3      -7.2888      1.00000
      4      -6.6708      1.00000
      5      -6.0422      1.00000
      6      -6.0135      1.00000
      7      -5.6303      1.00000
      8      -5.5482      1.00000
      9      -5.4787      1.00000
     10      -5.4484      1.00000
     11      -5.3139      1.00000
     12      -5.2655      1.00000
     13      -4.9758      1.00000
     14      -4.8944      1.00000
     15      -4.8369      1.00000
     16      -4.6773      1.00000
     17      -4.5930      1.00000
     18      -4.5582      1.00000
     19      -4.3675      1.00000
     20      -4.2881      1.00000
     21      -4.1224      1.00000
     22      -4.1088      1.00000
     23      -4.0875      1.00000
     24      -3.9981      1.00000
     25      -3.7933      1.00000
     26      -3.6540      1.00000
     27      -3.5995      1.00000
     28      -3.5237      1.00000
     29      -3.4255      1.00000
     30      -3.3053      1.00000
     31      -3.2901      1.00000
     32      -3.2397      1.00000
     33      -3.1453      1.00000
     34      -2.9975      1.00000
     35      -2.9697      1.00000
     36      -2.9238      1.00000
     37      -2.8968      1.00000
     38      -2.8591      1.00000
     39      -2.7500      1.00000
     40      -2.6025      1.00000
     41      -2.5532      1.00000
     42      -2.4824      1.00000
     43      -2.4386      1.00000
     44      -2.0825      1.00000
     45      -2.0409      1.00000
     46      -1.9836      1.00000
     47      -1.7984      1.00000
     48      -1.7734      1.00000
     49      -1.7065      1.00000
     50      -1.6689      1.00000
     51      -1.5810      1.00000
     52      -1.5288      1.00000
     53      -1.4902      1.00000
     54      -1.3993      1.00000
     55      -1.3827      1.00000
     56      -1.2244      1.00000
     57      -0.8552      1.00000
     58      -0.7717      1.00000
     59      -0.7662      1.00000
     60      -0.6698      1.00000
     61      -0.4814      1.00000
     62      -0.3897      1.00000
     63      -0.1551      1.00000
     64      -0.0722      0.99999
     65       0.0357      0.89270
     66       0.1743      0.00370
     67       0.2251      0.00002
     68       0.5363      0.00000
     69       1.5728      0.00000
     70       2.1230      0.00000
     71       2.1994      0.00000
     72       2.2426      0.00000
     73       3.0462      0.00000
     74       3.0747      0.00000
     75       4.5497      0.00000
     76       4.7500      0.00000
     77       4.8733      0.00000
     78       5.5045      0.00000
     79       6.3863      0.00000
     80       6.8472      0.00000
     81       7.3040      0.00000
     82       7.4781      0.00000
     83       7.5312      0.00000
     84       7.5746      0.00000
     85       7.7967      0.00000
     86       7.9550      0.00000
     87       8.0067      0.00000
     88       8.0376      0.00000
     89       8.3597      0.00000
     90       8.5406      0.00000
     91       9.1487      0.00000
     92       9.4120      0.00000
     93       9.5434      0.00000
     94       9.6691      0.00000
     95       9.7288      0.00000
     96       9.8976      0.00000
     97      10.0171      0.00000
     98      10.0518      0.00000
     99      10.4643      0.00000
    100      10.6529      0.00000
    101      10.9525      0.00000
    102      11.0761      0.00000
    103      11.3923      0.00000
    104      11.6331      0.00000
    105      11.9405      0.00000
    106      12.1705      0.00000
    107      12.3159      0.00000
    108      12.5008      0.00000
    109      12.7007      0.00000
    110      12.7210      0.00000
    111      12.7739      0.00000
    112      12.8617      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8316      1.00000
      2      -7.3938      1.00000
      3      -7.2836      1.00000
      4      -6.6744      1.00000
      5      -6.0482      1.00000
      6      -6.0075      1.00000
      7      -5.6472      1.00000
      8      -5.5622      1.00000
      9      -5.4716      1.00000
     10      -5.4530      1.00000
     11      -5.3251      1.00000
     12      -5.2334      1.00000
     13      -4.9599      1.00000
     14      -4.8900      1.00000
     15      -4.8010      1.00000
     16      -4.6859      1.00000
     17      -4.5955      1.00000
     18      -4.5519      1.00000
     19      -4.3639      1.00000
     20      -4.2042      1.00000
     21      -4.1732      1.00000
     22      -4.1003      1.00000
     23      -4.0743      1.00000
     24      -3.9494      1.00000
     25      -3.9002      1.00000
     26      -3.7262      1.00000
     27      -3.5629      1.00000
     28      -3.5063      1.00000
     29      -3.4253      1.00000
     30      -3.3058      1.00000
     31      -3.2951      1.00000
     32      -3.2377      1.00000
     33      -3.1392      1.00000
     34      -2.9952      1.00000
     35      -2.9742      1.00000
     36      -2.9415      1.00000
     37      -2.8972      1.00000
     38      -2.8673      1.00000
     39      -2.7401      1.00000
     40      -2.6101      1.00000
     41      -2.6004      1.00000
     42      -2.5097      1.00000
     43      -2.4339      1.00000
     44      -2.1485      1.00000
     45      -2.0568      1.00000
     46      -2.0097      1.00000
     47      -1.7903      1.00000
     48      -1.7744      1.00000
     49      -1.6996      1.00000
     50      -1.6794      1.00000
     51      -1.5774      1.00000
     52      -1.5224      1.00000
     53      -1.3958      1.00000
     54      -1.3873      1.00000
     55      -1.3781      1.00000
     56      -0.9850      1.00000
     57      -0.9778      1.00000
     58      -0.8268      1.00000
     59      -0.7618      1.00000
     60      -0.7531      1.00000
     61      -0.4438      1.00000
     62      -0.3121      1.00000
     63      -0.1514      1.00000
     64      -0.1083      1.00000
     65       0.0335      0.90374
     66       0.1754      0.00337
     67       0.2263      0.00002
     68       0.5426      0.00000
     69       1.6066      0.00000
     70       2.1015      0.00000
     71       2.1844      0.00000
     72       2.2189      0.00000
     73       3.0126      0.00000
     74       3.0841      0.00000
     75       4.5609      0.00000
     76       4.6716      0.00000
     77       4.8769      0.00000
     78       5.4774      0.00000
     79       6.4615      0.00000
     80       6.7542      0.00000
     81       7.4248      0.00000
     82       7.4412      0.00000
     83       7.4977      0.00000
     84       7.5405      0.00000
     85       7.7292      0.00000
     86       7.9366      0.00000
     87       8.0141      0.00000
     88       8.0515      0.00000
     89       8.3547      0.00000
     90       8.6957      0.00000
     91       9.1723      0.00000
     92       9.3932      0.00000
     93       9.5770      0.00000
     94       9.7131      0.00000
     95       9.7787      0.00000
     96       9.8105      0.00000
     97       9.9982      0.00000
     98      10.2188      0.00000
     99      10.5018      0.00000
    100      10.7026      0.00000
    101      11.0329      0.00000
    102      11.1859      0.00000
    103      11.4625      0.00000
    104      11.6804      0.00000
    105      11.8894      0.00000
    106      12.1085      0.00000
    107      12.3964      0.00000
    108      12.4354      0.00000
    109      12.6113      0.00000
    110      12.7104      0.00000
    111      12.8444      0.00000
    112      12.8882      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.690   0.005  -0.004  -0.007  -0.001  -6.787   0.005  -0.004
  0.005  -6.513   0.003  -0.002  -0.012   0.005  -6.615   0.003
 -0.004   0.003  -6.499   0.006  -0.003  -0.004   0.003  -6.602
 -0.007  -0.002   0.006  -6.514   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.688  -0.001  -0.012  -0.003
 -6.787   0.005  -0.004  -0.007  -0.001  -6.868   0.005  -0.004
  0.005  -6.615   0.003  -0.002  -0.012   0.005  -6.701   0.003
 -0.004   0.003  -6.602   0.006  -0.003  -0.004   0.003  -6.688
 -0.007  -0.002   0.006  -6.616   0.005  -0.006  -0.001   0.006
 -0.001  -0.012  -0.003   0.005  -6.785  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.005  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.671   0.006   0.001  -0.005   0.001  -6.769   0.006   0.001
  0.006  -6.499   0.003   0.001  -0.012   0.006  -6.601   0.003
  0.001   0.003  -6.477   0.006  -0.000   0.001   0.003  -6.581
 -0.005   0.001   0.006  -6.498   0.006  -0.005   0.001   0.006
  0.001  -0.012  -0.000   0.006  -6.672   0.001  -0.012  -0.000
 -6.769   0.006   0.001  -0.005   0.001  -6.850   0.006   0.001
  0.006  -6.601   0.003   0.001  -0.012   0.006  -6.688   0.003
  0.001   0.003  -6.581   0.006  -0.000   0.001   0.003  -6.668
 -0.005   0.001   0.006  -6.600   0.006  -0.005   0.001   0.005
  0.001  -0.012  -0.000   0.006  -6.770   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.000   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.021  -0.069  -0.181  -0.009  -1.707  -0.015   0.046   0.006   0.006  -0.006   0.000   0.001  -0.001  -0.057  -0.000
  0.021   4.628   0.070  -0.045  -0.209  -0.012  -2.691  -0.044   0.030   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.069   0.070   4.460   0.137  -0.042   0.049  -0.045  -2.919  -0.089   0.029   1.040  -0.174   0.005  -0.379   0.001   0.000
 -0.181  -0.045   0.137   4.579   0.016   0.020   0.030  -0.087  -2.658  -0.009   0.055  -0.021  -0.001  -0.010  -0.278   0.000
 -0.009  -0.209  -0.042   0.016   2.550   0.006   0.026   0.028  -0.012  -1.714  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.707  -0.012   0.049   0.020   0.006   2.467   0.009  -0.033   0.108  -0.004   0.005  -0.001  -0.001   0.000   0.055   0.000
 -0.015  -2.691  -0.045   0.030   0.026   0.009   2.642   0.029  -0.020   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.044  -2.919  -0.087   0.028  -0.033   0.029   3.155   0.057  -0.019  -0.831   0.082  -0.004   0.418  -0.001   0.000
  0.006   0.030  -0.089  -2.658  -0.012   0.108  -0.020   0.057   2.619   0.007  -0.029   0.008   0.001   0.006   0.266   0.000
  0.006   0.038   0.029  -0.009  -1.714  -0.004   0.095  -0.019   0.007   2.471   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.006   0.029   1.040   0.055  -0.001   0.005  -0.015  -0.831  -0.029   0.001   2.416  -0.502   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.256   0.000  -0.002  -0.014
 -0.001  -0.003  -0.379  -0.010  -0.001   0.000   0.002   0.418   0.006   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.278   0.000   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.117   0.034   0.062  -0.114  -0.017  -0.072  -0.020  -0.042   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.005   0.034   0.004  -0.019  -0.032   0.003  -0.022  -0.002  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.117  -0.005   0.187  -0.011   0.068  -0.079   0.003  -0.109   0.007  -0.046   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.034  -0.011   0.096   0.029  -0.023  -0.022   0.007  -0.056  -0.020  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.004   0.068   0.029   0.108  -0.042  -0.002  -0.042  -0.018  -0.065   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.114  -0.019  -0.079  -0.023  -0.042   0.066   0.011   0.047   0.013   0.028  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.032   0.003  -0.022  -0.002   0.011   0.013  -0.002   0.014   0.001   0.002   0.001  -0.002  -0.001   0.000  -0.000
 -0.072   0.003  -0.109   0.007  -0.042   0.047  -0.002   0.058  -0.004   0.028  -0.014   0.000   0.001   0.005   0.003  -0.000
 -0.020  -0.022   0.007  -0.056  -0.018   0.013   0.014  -0.004   0.028   0.012   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.042  -0.002  -0.046  -0.020  -0.065   0.028   0.001   0.028   0.012   0.033  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.004  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.089        -0.087
    CHARGE:  cpu time      0.4123: real time      0.4131
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7739: real time      2.7746
    STRESS:  cpu time      4.4676: real time      4.4682
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1269: real time      0.1269
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35548.85807 35470.18433-42216.40515    -1.08256     0.15073    17.56918
  Hartree 37554.79902 37539.76366-36814.11221    -0.19552     0.09053     1.21722
  E(xc)    -562.78848  -563.15323  -568.83081    -0.01072    -0.00663     0.08476
  Local  -75316.85118-75246.79399 76700.17754     0.93105    -0.35549   -13.24928
  n-local    19.29708    19.45889    19.05576    -0.04366    -0.01035    -0.34609
  augment   623.11389   624.79002   665.94272     0.10847     0.05789    -0.03950
  Kinetic  1843.18701  1865.77669  1952.87927     0.33928     0.10533    -5.06419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.26192   -18.85095     9.82979     0.04633     0.03201     0.17211
  in kB     -56.48902   -55.28378    28.82761     0.13588     0.09388     0.50473
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.307E-01 -.197E-02 0.187E+04   -.829E-01 -.178E-01 -.187E+04   0.313E-01 0.145E-01 -.119E+01   0.495E-04 -.240E-04 -.455E-03
   -.462E-01 -.174E-01 0.187E+04   0.832E-01 -.293E-01 -.187E+04   -.226E-01 0.313E-01 -.117E+01   -.504E-04 -.119E-04 -.490E-03
   -.279E-01 -.157E-01 0.187E+04   -.959E-02 0.716E-01 -.187E+04   0.242E-01 -.344E-01 -.124E+01   0.104E-04 -.113E-04 -.417E-03
   -.633E-02 0.138E-01 0.187E+04   0.102E-01 -.245E-01 -.187E+04   -.585E-03 0.746E-02 -.232E+01   -.798E-05 0.462E-04 -.461E-03
   -.164E+00 0.119E+01 0.116E+03   0.152E+00 -.158E+01 -.116E+03   0.222E-01 0.395E+00 0.940E+00   -.236E-04 -.752E-04 -.946E-03
   -.322E-01 -.454E+00 0.116E+03   0.429E-01 0.442E+00 -.116E+03   -.715E-02 0.268E-01 0.102E+01   0.814E-05 -.249E-04 -.993E-03
   -.156E+01 -.358E+00 0.117E+03   0.184E+01 0.546E+00 -.116E+03   -.285E+00 -.206E+00 0.843E+00   0.436E-04 0.620E-04 -.927E-03
   0.135E+01 -.391E+00 0.117E+03   -.170E+01 0.595E+00 -.117E+03   0.347E+00 -.216E+00 0.886E+00   -.458E-04 0.372E-04 -.921E-03
   -.733E+01 0.251E+00 -.148E+04   0.749E+01 -.244E+00 0.148E+04   -.210E+00 -.947E-02 -.230E+01   0.728E-04 -.610E-04 -.865E-03
   0.140E+01 -.149E+01 -.160E+04   -.157E+01 0.141E+01 0.160E+04   0.180E+00 0.943E-01 0.692E+00   0.585E-04 0.283E-04 -.828E-03
   -.950E+00 0.162E+01 -.161E+04   0.863E+00 -.166E+01 0.161E+04   0.723E-01 0.512E-01 0.997E+00   0.193E-03 -.451E-04 -.853E-03
   0.159E+01 -.190E+00 -.161E+04   -.154E+01 0.329E+00 0.160E+04   -.602E-01 -.152E+00 0.100E+01   0.123E-03 0.580E-04 -.750E-03
   0.488E+02 -.328E+00 -.139E+04   -.880E+02 0.558E+00 0.140E+04   0.393E+02 -.226E+00 -.963E+01   0.195E-03 0.263E-04 0.359E-03
   -.750E+02 0.360E+00 -.251E+03   0.824E+02 -.397E+00 0.254E+03   -.744E+01 0.358E-01 -.311E+01   0.109E-04 0.975E-06 0.407E-04
 -----------------------------------------------------------------------------------------------
   -.319E+02 0.188E+00 0.146E+02   -.142E-13 -.222E-14 0.568E-13   0.319E+02 -.188E+00 -.146E+02   0.638E-03 0.556E-05 -.851E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.020841     -0.005340     -0.945486
      4.15779      0.80017      8.00000         0.014399     -0.015436     -0.938619
      2.77186      3.20067      8.00000        -0.013305      0.021517     -0.989216
      5.54372      3.20067      8.00000         0.003308     -0.003176     -1.575132
      5.54372      1.60033     10.26321         0.010574      0.010049      1.169156
      2.77186      1.60033     10.26321         0.003473      0.014493      1.014389
      6.92965      4.00083     10.26321        -0.004520     -0.018870      1.130627
      4.15779      4.00083     10.26321        -0.001127     -0.011974      1.165530
      0.01228      0.00057     12.72960        -0.042515     -0.001863      0.003812
      5.55020      4.79904     12.66386         0.010339      0.006559     -0.017824
      1.39405      2.40102     12.67114        -0.014437      0.013943     -0.033315
      4.16840      2.40253     12.66896        -0.010933     -0.012883     -0.011064
      5.39305      0.00399     14.71067         0.112680      0.004141      0.072734
      3.53540      4.80051     15.06647        -0.047095     -0.001159     -0.045593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000111      0.000026     -0.000219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26324458 eV

  energy  without entropy=      -80.23811244  energy(sigma->0) =      -80.25067851
 d Force = 0.9433994E-03[ 0.669E-03, 0.122E-02]  d Energy = 0.9332206E-03 0.102E-04
 d Force = 0.3188270E+02[ 0.319E+02, 0.319E+02]  d Ewald  = 0.3188270E+02 0.179E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0427: real time      3.0433


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2993: real time      0.2995
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3348: real time      0.3348
     LOOP+:  cpu time    109.1677: real time    109.1924


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0898
    SETDIJ:  cpu time      2.9031: real time      2.9037
     EDDAV:  cpu time      2.2689: real time      2.2693
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3326
    MIXING:  cpu time      0.1005: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time      5.6954: real time      5.6966

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4222638E-02  (-0.4033371E+00)
 number of electron     127.0000010 magnetization       1.1386205
 augmentation part       37.9335235 magnetization       0.5996511

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026649 electrons x Angstroem
 Tr[quadrupol]      -640.012783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000118 eV
 added-field ion interaction         -0.336638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40284E-01    rms(broyden)= 0.40166E-01
  rms(prec ) = 0.41246E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78591087
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38217.00815253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.92077055
  PAW double counting   =     11047.60439320   -10741.39256203
  entropy T*S    EENTRO =        -0.02475094
  eigenvalues    EBANDS =      -440.29451695
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.25902155 eV

  energy without entropy =      -80.23427061  energy(sigma->0) =      -80.24664608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.9014: real time      2.9021
     EDDAV:  cpu time      2.3644: real time      2.3648
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3323
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8037: real time      5.8049

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.5243728E-02  (-0.5594805E-02)
 number of electron     127.0000010 magnetization       1.1393214
 augmentation part       37.9355387 magnetization       0.5832090

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031998 electrons x Angstroem
 Tr[quadrupol]      -639.993373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000170 eV
 added-field ion interaction         -0.404210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36347E-01    rms(broyden)= 0.36338E-01
  rms(prec ) = 0.41217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4716
  0.4716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71828685
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.55566214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.92633957
  PAW double counting   =     11042.77353503   -10736.53615025
  entropy T*S    EENTRO =        -0.02495071
  eigenvalues    EBANDS =      -440.71554990
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26426527 eV

  energy without entropy =      -80.23931456  energy(sigma->0) =      -80.25178992


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.8992: real time      2.8996
     EDDAV:  cpu time      2.3131: real time      2.3139
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.7593: real time      5.7607

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.4098110E-03  (-0.4670954E-03)
 number of electron     127.0000010 magnetization       1.1380698
 augmentation part       37.9361714 magnetization       0.6007284

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.021095 electrons x Angstroem
 Tr[quadrupol]      -640.008184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000074 eV
 added-field ion interaction         -0.266483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30958E-01    rms(broyden)= 0.30957E-01
  rms(prec ) = 0.41112E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.9103  0.3209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.85610959
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.81855667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.92530313
  PAW double counting   =     11042.13302878   -10735.88963566
  entropy T*S    EENTRO =        -0.02504658
  eigenvalues    EBANDS =      -440.59576396
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26467509 eV

  energy without entropy =      -80.23962851  energy(sigma->0) =      -80.25215180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1103
    SETDIJ:  cpu time      2.9107: real time      2.9112
     EDDAV:  cpu time      2.3077: real time      2.3081
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3513: real time      0.3513
    MIXING:  cpu time      0.1045: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      5.7852: real time      5.7863

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.5858493E-03  (-0.3005653E-03)
 number of electron     127.0000010 magnetization       1.1359400
 augmentation part       37.9328606 magnetization       0.5971231

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032951 electrons x Angstroem
 Tr[quadrupol]      -640.008880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000180 eV
 added-field ion interaction         -0.416252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31938E-01    rms(broyden)= 0.31937E-01
  rms(prec ) = 0.38743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  1.5588  0.3344  0.1943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70623518
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38217.02081770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.92759155
  PAW double counting   =     11041.21444806   -10734.96169525
  entropy T*S    EENTRO =        -0.02406869
  eigenvalues    EBANDS =      -440.25566866
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26408924 eV

  energy without entropy =      -80.24002054  energy(sigma->0) =      -80.25205489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1211: real time      0.1212
    SETDIJ:  cpu time      2.9076: real time      2.9081
     EDDAV:  cpu time      2.3369: real time      2.3372
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3341
    MIXING:  cpu time      0.1054: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.8057: real time      5.8068

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.9157759E-03  (-0.1306908E-03)
 number of electron     127.0000010 magnetization       1.1341960
 augmentation part       37.9351270 magnetization       0.5883787

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027593 electrons x Angstroem
 Tr[quadrupol]      -640.003106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000126 eV
 added-field ion interaction         -0.348567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85148E-02    rms(broyden)= 0.85145E-02
  rms(prec ) = 0.89954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8677
  2.1690  0.7891  0.3246  0.1882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.77397402
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.82104132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.92951510
  PAW double counting   =     11039.81215961   -10733.55114672
  entropy T*S    EENTRO =        -0.02501927
  eigenvalues    EBANDS =      -440.53150116
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26317346 eV

  energy without entropy =      -80.23815419  energy(sigma->0) =      -80.25066383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1120
    SETDIJ:  cpu time      2.9047: real time      2.9053
     EDDAV:  cpu time      2.3970: real time      2.3974
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3317
    MIXING:  cpu time      0.1069: real time      0.1069
    --------------------------------------------
      LOOP:  cpu time      5.8529: real time      5.8541

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3142645E-04  (-0.3495862E-04)
 number of electron     127.0000010 magnetization       1.1334955
 augmentation part       37.9353420 magnetization       0.5907025

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028451 electrons x Angstroem
 Tr[quadrupol]      -639.999702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000134 eV
 added-field ion interaction         -0.359405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69933E-02    rms(broyden)= 0.69930E-02
  rms(prec ) = 0.73368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  2.2940  0.9003  0.1881  0.3579  0.3579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76312802
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.75456964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93149546
  PAW double counting   =     11038.94377516   -10732.67490227
  entropy T*S    EENTRO =        -0.02467152
  eigenvalues    EBANDS =      -440.59734638
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26320489 eV

  energy without entropy =      -80.23853337  energy(sigma->0) =      -80.25086913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.9056: real time      2.9061
     EDDAV:  cpu time      2.3794: real time      2.3798
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1082: real time      0.1083
    --------------------------------------------
      LOOP:  cpu time      5.8374: real time      5.8384

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1204616E-04  (-0.5810854E-05)
 number of electron     127.0000010 magnetization       1.1327697
 augmentation part       37.9350955 magnetization       0.5879555

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028618 electrons x Angstroem
 Tr[quadrupol]      -639.999796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000136 eV
 added-field ion interaction         -0.361513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27404E-02    rms(broyden)= 0.27404E-02
  rms(prec ) = 0.29367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  2.2844  0.9103  0.9103  0.1885  0.3266  0.3675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76101814
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.76731250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93177151
  PAW double counting   =     11038.87429183   -10732.60465276
  entropy T*S    EENTRO =        -0.02486314
  eigenvalues    EBANDS =      -440.58333220
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26319284 eV

  energy without entropy =      -80.23832970  energy(sigma->0) =      -80.25076127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9059: real time      2.9062
     EDDAV:  cpu time      2.3893: real time      2.3901
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3332
    MIXING:  cpu time      0.1090: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time      5.8481: real time      5.8494

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.4881559E-04  (-0.1673080E-05)
 number of electron     127.0000010 magnetization       1.1317598
 augmentation part       37.9347787 magnetization       0.5892409

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028694 electrons x Angstroem
 Tr[quadrupol]      -640.000066

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000136 eV
 added-field ion interaction         -0.362477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21716E-02    rms(broyden)= 0.21716E-02
  rms(prec ) = 0.24156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8832
  2.3582  1.1977  1.1977  0.5311  0.1883  0.3937  0.3155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76005278
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.78384051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93180856
  PAW double counting   =     11038.82436049   -10732.55433287
  entropy T*S    EENTRO =        -0.02475913
  eigenvalues    EBANDS =      -440.56641725
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26324166 eV

  energy without entropy =      -80.23848253  energy(sigma->0) =      -80.25086209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9074: real time      2.9077
     EDDAV:  cpu time      2.4016: real time      2.4021
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3479: real time      0.3479
    MIXING:  cpu time      0.1150: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time      5.8836: real time      5.8845

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3217463E-04  (-0.6200119E-06)
 number of electron     127.0000010 magnetization       1.1308635
 augmentation part       37.9347809 magnetization       0.5877364

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028564 electrons x Angstroem
 Tr[quadrupol]      -639.999792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000135 eV
 added-field ion interaction         -0.360835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96609E-03    rms(broyden)= 0.96607E-03
  rms(prec ) = 0.10368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9011
  2.4143  1.3231  1.3231  0.7173  0.1883  0.5403  0.3851  0.3176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76169646
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.77821725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93183272
  PAW double counting   =     11038.77305716   -10732.50288461
  entropy T*S    EENTRO =        -0.02478601
  eigenvalues    EBANDS =      -440.57385858
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26327383 eV

  energy without entropy =      -80.23848782  energy(sigma->0) =      -80.25088082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1140
    SETDIJ:  cpu time      2.9077: real time      2.9081
     EDDAV:  cpu time      2.0258: real time      2.0261
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3542: real time      0.3543
    MIXING:  cpu time      0.1124: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time      5.5149: real time      5.5157

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3623367E-04  (-0.1847490E-06)
 number of electron     127.0000010 magnetization       1.1301830
 augmentation part       37.9348635 magnetization       0.5871254

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028597 electrons x Angstroem
 Tr[quadrupol]      -639.999525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000135 eV
 added-field ion interaction         -0.361242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51744E-03    rms(broyden)= 0.51744E-03
  rms(prec ) = 0.55141E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8960
  2.4581  1.6140  1.0964  0.9635  0.6120  0.1883  0.3175  0.3768  0.4373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76128885
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.77459708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93187191
  PAW double counting   =     11038.74518614   -10732.47516338
  entropy T*S    EENTRO =        -0.02479957
  eigenvalues    EBANDS =      -440.57698322
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26331006 eV

  energy without entropy =      -80.23851050  energy(sigma->0) =      -80.25091028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1218: real time      0.1219
    SETDIJ:  cpu time      2.9017: real time      2.9023
     EDDAV:  cpu time      1.9174: real time      1.9178
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3320
    MIXING:  cpu time      0.1136: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time      5.3874: real time      5.3884

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2652072E-04  (-0.5267578E-07)
 number of electron     127.0000010 magnetization       1.1294481
 augmentation part       37.9348679 magnetization       0.5863796

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028623 electrons x Angstroem
 Tr[quadrupol]      -639.999574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000136 eV
 added-field ion interaction         -0.361575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37388E-03    rms(broyden)= 0.37388E-03
  rms(prec ) = 0.38784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9119
  2.5358  1.8449  1.1185  1.1185  0.7247  0.1883  0.5083  0.3175  0.3993  0.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76095582
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.77840125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93184848
  PAW double counting   =     11038.72737720   -10732.45745923
  entropy T*S    EENTRO =        -0.02480113
  eigenvalues    EBANDS =      -440.57274274
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26333659 eV

  energy without entropy =      -80.23853545  energy(sigma->0) =      -80.25093602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      2.9019: real time      2.9023
     EDDAV:  cpu time      1.9239: real time      1.9242
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3377: real time      0.3377
    MIXING:  cpu time      0.1144: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time      5.3909: real time      5.3918

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2886120E-04  (-0.2160208E-07)
 number of electron     127.0000010 magnetization       1.1285445
 augmentation part       37.9348611 magnetization       0.5856121

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028659 electrons x Angstroem
 Tr[quadrupol]      -639.999586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000136 eV
 added-field ion interaction         -0.362031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30524E-03    rms(broyden)= 0.30524E-03
  rms(prec ) = 0.31291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9493
  2.6994  2.0599  1.2476  1.2476  0.8335  0.6230  0.1883  0.5014  0.3814  0.3172
  0.3435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76049953
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.78137492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93180940
  PAW double counting   =     11038.70937932   -10732.43950624
  entropy T*S    EENTRO =        -0.02479838
  eigenvalues    EBANDS =      -440.56926045
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26336545 eV

  energy without entropy =      -80.23856707  energy(sigma->0) =      -80.25096626


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.8999: real time      2.9003
     EDDAV:  cpu time      1.9522: real time      1.9526
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3333
    MIXING:  cpu time      0.1083: real time      0.1083
    --------------------------------------------
      LOOP:  cpu time      5.3960: real time      5.3968

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3363845E-04  (-0.1216584E-07)
 number of electron     127.0000010 magnetization       1.1271812
 augmentation part       37.9348638 magnetization       0.5844122

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028732 electrons x Angstroem
 Tr[quadrupol]      -639.999396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000137 eV
 added-field ion interaction         -0.362957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25970E-03    rms(broyden)= 0.25970E-03
  rms(prec ) = 0.27514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0355
  3.3258  2.3329  1.3901  1.3901  0.8747  0.8747  0.1883  0.5584  0.4528  0.3794
  0.3174  0.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75957310
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.78025596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93178877
  PAW double counting   =     11038.69118314   -10732.42133738
  entropy T*S    EENTRO =        -0.02479620
  eigenvalues    EBANDS =      -440.56944084
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26339909 eV

  energy without entropy =      -80.23860289  energy(sigma->0) =      -80.25100099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9014: real time      2.9024
     EDDAV:  cpu time      1.9233: real time      1.9235
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3339
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      5.3878: real time      5.3892

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.4370939E-04  (-0.1479205E-07)
 number of electron     127.0000010 magnetization       1.1261423
 augmentation part       37.9348731 magnetization       0.5835098

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028839 electrons x Angstroem
 Tr[quadrupol]      -639.999020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.364304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14248E-03    rms(broyden)= 0.14248E-03
  rms(prec ) = 0.16036E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2067
  5.4087  2.5019  1.6999  1.1549  1.1549  0.8929  0.1883  0.6533  0.5454  0.4507
  0.3799  0.3174  0.3394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75822507
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.77654833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93177408
  PAW double counting   =     11038.67453006   -10732.40471986
  entropy T*S    EENTRO =        -0.02479426
  eigenvalues    EBANDS =      -440.57179583
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26344279 eV

  energy without entropy =      -80.23864854  energy(sigma->0) =      -80.25104567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      2.9023: real time      2.9026
     EDDAV:  cpu time      1.9466: real time      1.9470
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3333
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      5.4046: real time      5.4055

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2492407E-04  (-0.1365436E-07)
 number of electron     127.0000010 magnetization       1.1257441
 augmentation part       37.9348692 magnetization       0.5832649

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028899 electrons x Angstroem
 Tr[quadrupol]      -639.998745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.365058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79664E-04    rms(broyden)= 0.79663E-04
  rms(prec ) = 0.84155E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2898
  6.7867  2.5449  1.8134  1.2206  1.2206  0.8591  0.8591  0.1883  0.5846  0.5097
  0.4328  0.3809  0.3174  0.3386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75747070
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.77381065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93174303
  PAW double counting   =     11038.67099207   -10732.40117609
  entropy T*S    EENTRO =        -0.02479508
  eigenvalues    EBANDS =      -440.57377798
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26346772 eV

  energy without entropy =      -80.23867264  energy(sigma->0) =      -80.25107018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.9035: real time      2.9040
     EDDAV:  cpu time      1.9374: real time      1.9377
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      5.4091: real time      5.4100

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.5588823E-05  (-0.4332861E-08)
 number of electron     127.0000010 magnetization       1.1255440
 augmentation part       37.9348675 magnetization       0.5831267

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028926 electrons x Angstroem
 Tr[quadrupol]      -639.998598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.365399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70829E-04    rms(broyden)= 0.70828E-04
  rms(prec ) = 0.81331E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3133
  7.5486  2.5530  1.9071  1.3210  1.3210  0.9181  0.9181  0.1883  0.6016  0.5424
  0.4536  0.3174  0.3391  0.3766  0.3937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75712883
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.77187603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93172403
  PAW double counting   =     11038.67324672   -10732.40341363
  entropy T*S    EENTRO =        -0.02479459
  eigenvalues    EBANDS =      -440.57537491
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26347331 eV

  energy without entropy =      -80.23867871  energy(sigma->0) =      -80.25107601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.9027: real time      2.9033
     EDDAV:  cpu time      1.8890: real time      1.8894
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8928: real time      4.8938

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.7939307E-06  (-0.1497190E-08)
 number of electron     127.0000010 magnetization       1.1255440
 augmentation part       37.9348675 magnetization       0.5831267

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028944 electrons x Angstroem
 Tr[quadrupol]      -639.998498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.365632 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75689565
  Ewald energy   TEWEN  =     28738.93191344
  -Hartree energ DENC   =    -38216.77052218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93171919
  PAW double counting   =     11038.67565269   -10732.40580939
  entropy T*S    EENTRO =        -0.02479422
  eigenvalues    EBANDS =      -440.57650212
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26347410 eV

  energy without entropy =      -80.23867988  energy(sigma->0) =      -80.25107699


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7323       2 -73.7277       3 -73.7347       4 -73.7592       5 -74.1145
       6 -73.9358       7 -74.1102       8 -74.1110       9 -74.6284      10 -73.6146
      11 -73.6014      12 -73.6071      13 -75.2020      14 -38.9669
 
 
 
 E-fermi :   0.0740     XC(G=0):  -5.6314     alpha+bet : -5.6940

 val. band max:        0.0504102711   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0797673402   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0293570691
 Fermi energy:         0.0740447304

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8453      1.00000
      2      -9.1537      1.00000
      3      -7.5740      1.00000
      4      -7.0606      1.00000
      5      -6.8042      1.00000
      6      -6.5746      1.00000
      7      -6.5597      1.00000
      8      -6.4827      1.00000
      9      -6.3380      1.00000
     10      -6.3347      1.00000
     11      -6.2870      1.00000
     12      -5.9012      1.00000
     13      -5.8967      1.00000
     14      -5.8253      1.00000
     15      -5.7516      1.00000
     16      -5.7377      1.00000
     17      -5.6550      1.00000
     18      -4.6410      1.00000
     19      -4.5341      1.00000
     20      -4.1073      1.00000
     21      -3.9930      1.00000
     22      -3.9561      1.00000
     23      -3.8872      1.00000
     24      -3.7597      1.00000
     25      -3.6254      1.00000
     26      -3.6244      1.00000
     27      -3.5183      1.00000
     28      -3.3074      1.00000
     29      -3.3038      1.00000
     30      -3.1796      1.00000
     31      -3.1778      1.00000
     32      -2.9687      1.00000
     33      -2.9027      1.00000
     34      -2.8449      1.00000
     35      -2.8258      1.00000
     36      -2.4083      1.00000
     37      -2.2374      1.00000
     38      -2.2013      1.00000
     39      -1.8974      1.00000
     40      -1.5394      1.00000
     41      -1.4311      1.00000
     42      -1.3911      1.00000
     43      -1.3895      1.00000
     44      -1.3466      1.00000
     45      -1.3189      1.00000
     46      -1.3046      1.00000
     47      -0.9250      1.00000
     48      -0.7471      1.00000
     49      -0.6702      1.00000
     50      -0.6103      1.00000
     51      -0.3659      1.00000
     52      -0.3314      1.00000
     53      -0.2568      1.00000
     54      -0.1983      1.00000
     55      -0.1902      1.00000
     56      -0.1029      1.00000
     57      -0.1004      1.00000
     58       0.0464      0.78319
     59       0.0798      0.43571
     60       0.0804      0.42830
     61       0.2217      0.00001
     62       0.2742      0.00000
     63       0.2787      0.00000
     64       0.3942      0.00000
     65       0.3956      0.00000
     66       0.3965      0.00000
     67       0.4929      0.00000
     68       0.9957      0.00000
     69       1.1550      0.00000
     70       1.2870      0.00000
     71       1.6223      0.00000
     72       2.7193      0.00000
     73       2.7558      0.00000
     74       2.7852      0.00000
     75       2.7960      0.00000
     76       2.8185      0.00000
     77       2.8563      0.00000
     78       5.2410      0.00000
     79       5.6485      0.00000
     80       5.8549      0.00000
     81       5.8873      0.00000
     82       5.9496      0.00000
     83       6.0787      0.00000
     84       6.1110      0.00000
     85       6.4149      0.00000
     86       6.4434      0.00000
     87       6.8003      0.00000
     88       6.8514      0.00000
     89       7.7467      0.00000
     90       7.9550      0.00000
     91       8.5352      0.00000
     92       9.1657      0.00000
     93       9.4267      0.00000
     94       9.8084      0.00000
     95      10.1524      0.00000
     96      10.6034      0.00000
     97      10.7734      0.00000
     98      10.8952      0.00000
     99      11.0356      0.00000
    100      11.0497      0.00000
    101      11.0930      0.00000
    102      11.1401      0.00000
    103      11.2409      0.00000
    104      11.4963      0.00000
    105      11.9738      0.00000
    106      12.0424      0.00000
    107      12.1028      0.00000
    108      12.2257      0.00000
    109      12.4303      0.00000
    110      12.4668      0.00000
    111      12.5442      0.00000
    112      12.7734      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8438      1.00000
      2      -7.3989      1.00000
      3      -7.3033      1.00000
      4      -6.6987      1.00000
      5      -6.0634      1.00000
      6      -6.0004      1.00000
      7      -5.7000      1.00000
      8      -5.6340      1.00000
      9      -5.5087      1.00000
     10      -5.5053      1.00000
     11      -5.3457      1.00000
     12      -5.3062      1.00000
     13      -5.0400      1.00000
     14      -5.0004      1.00000
     15      -4.8069      1.00000
     16      -4.7025      1.00000
     17      -4.6261      1.00000
     18      -4.6076      1.00000
     19      -4.3806      1.00000
     20      -4.2951      1.00000
     21      -4.2108      1.00000
     22      -4.1603      1.00000
     23      -4.1263      1.00000
     24      -4.0990      1.00000
     25      -3.9258      1.00000
     26      -3.7108      1.00000
     27      -3.6046      1.00000
     28      -3.5871      1.00000
     29      -3.4814      1.00000
     30      -3.3639      1.00000
     31      -3.3281      1.00000
     32      -3.2889      1.00000
     33      -3.1740      1.00000
     34      -3.0472      1.00000
     35      -3.0109      1.00000
     36      -2.9685      1.00000
     37      -2.9319      1.00000
     38      -2.8986      1.00000
     39      -2.8200      1.00000
     40      -2.6503      1.00000
     41      -2.6022      1.00000
     42      -2.5118      1.00000
     43      -2.4220      1.00000
     44      -2.1676      1.00000
     45      -2.1464      1.00000
     46      -2.0660      1.00000
     47      -1.8446      1.00000
     48      -1.8273      1.00000
     49      -1.7428      1.00000
     50      -1.7283      1.00000
     51      -1.6198      1.00000
     52      -1.5791      1.00000
     53      -1.5272      1.00000
     54      -1.4522      1.00000
     55      -1.4445      1.00000
     56      -1.2891      1.00000
     57      -0.9120      1.00000
     58      -0.8749      1.00000
     59      -0.8114      1.00000
     60      -0.7350      1.00000
     61      -0.5285      1.00000
     62      -0.4652      1.00000
     63      -0.2107      1.00000
     64      -0.1308      1.00000
     65      -0.0405      0.99940
     66       0.0369      0.85321
     67       0.1256      0.07224
     68       0.4936      0.00000
     69       1.5100      0.00000
     70       2.0508      0.00000
     71       2.1360      0.00000
     72       2.1846      0.00000
     73       3.0195      0.00000
     74       3.0301      0.00000
     75       4.5608      0.00000
     76       4.6884      0.00000
     77       4.8217      0.00000
     78       5.4397      0.00000
     79       6.3604      0.00000
     80       6.8296      0.00000
     81       7.2800      0.00000
     82       7.4282      0.00000
     83       7.5077      0.00000
     84       7.5625      0.00000
     85       7.7912      0.00000
     86       7.8952      0.00000
     87       7.9944      0.00000
     88       8.0159      0.00000
     89       8.2920      0.00000
     90       8.5795      0.00000
     91       9.1698      0.00000
     92       9.4157      0.00000
     93       9.4584      0.00000
     94       9.6243      0.00000
     95       9.7049      0.00000
     96       9.8493      0.00000
     97       9.9832      0.00000
     98      10.0691      0.00000
     99      10.4946      0.00000
    100      10.6543      0.00000
    101      10.9426      0.00000
    102      11.0734      0.00000
    103      11.4484      0.00000
    104      11.5398      0.00000
    105      11.8647      0.00000
    106      12.1152      0.00000
    107      12.2595      0.00000
    108      12.5280      0.00000
    109      12.5601      0.00000
    110      12.6945      0.00000
    111      12.7865      0.00000
    112      12.8659      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8438      1.00000
      2      -7.4066      1.00000
      3      -7.3052      1.00000
      4      -6.6792      1.00000
      5      -6.0557      1.00000
      6      -6.0360      1.00000
      7      -5.6803      1.00000
      8      -5.6062      1.00000
      9      -5.5121      1.00000
     10      -5.4918      1.00000
     11      -5.3499      1.00000
     12      -5.3008      1.00000
     13      -5.0505      1.00000
     14      -4.9983      1.00000
     15      -4.8921      1.00000
     16      -4.7180      1.00000
     17      -4.6247      1.00000
     18      -4.5898      1.00000
     19      -4.4171      1.00000
     20      -4.3127      1.00000
     21      -4.1930      1.00000
     22      -4.1599      1.00000
     23      -4.1150      1.00000
     24      -4.0745      1.00000
     25      -3.8517      1.00000
     26      -3.7027      1.00000
     27      -3.6266      1.00000
     28      -3.5802      1.00000
     29      -3.4620      1.00000
     30      -3.3561      1.00000
     31      -3.3270      1.00000
     32      -3.2968      1.00000
     33      -3.1696      1.00000
     34      -3.0398      1.00000
     35      -3.0033      1.00000
     36      -2.9687      1.00000
     37      -2.9349      1.00000
     38      -2.8964      1.00000
     39      -2.8003      1.00000
     40      -2.6495      1.00000
     41      -2.6114      1.00000
     42      -2.5123      1.00000
     43      -2.5091      1.00000
     44      -2.1665      1.00000
     45      -2.1474      1.00000
     46      -2.0618      1.00000
     47      -1.8452      1.00000
     48      -1.8208      1.00000
     49      -1.7401      1.00000
     50      -1.7248      1.00000
     51      -1.6180      1.00000
     52      -1.5859      1.00000
     53      -1.5186      1.00000
     54      -1.4517      1.00000
     55      -1.4502      1.00000
     56      -1.2870      1.00000
     57      -0.9148      1.00000
     58      -0.8649      1.00000
     59      -0.8099      1.00000
     60      -0.7346      1.00000
     61      -0.5339      1.00000
     62      -0.4558      1.00000
     63      -0.2131      1.00000
     64      -0.1359      1.00000
     65      -0.0413      0.99945
     66       0.0424      0.81487
     67       0.1298      0.05740
     68       0.4782      0.00000
     69       1.5117      0.00000
     70       2.0500      0.00000
     71       2.1350      0.00000
     72       2.1795      0.00000
     73       3.0210      0.00000
     74       3.0318      0.00000
     75       4.5209      0.00000
     76       4.7106      0.00000
     77       4.8245      0.00000
     78       5.4628      0.00000
     79       6.3726      0.00000
     80       6.8293      0.00000
     81       7.2814      0.00000
     82       7.4417      0.00000
     83       7.4993      0.00000
     84       7.5663      0.00000
     85       7.7811      0.00000
     86       7.9264      0.00000
     87       7.9858      0.00000
     88       8.0082      0.00000
     89       8.3235      0.00000
     90       8.5169      0.00000
     91       9.1230      0.00000
     92       9.3880      0.00000
     93       9.5207      0.00000
     94       9.6433      0.00000
     95       9.7045      0.00000
     96       9.8831      0.00000
     97       9.9986      0.00000
     98      10.0318      0.00000
     99      10.4549      0.00000
    100      10.6280      0.00000
    101      10.9446      0.00000
    102      11.0543      0.00000
    103      11.3698      0.00000
    104      11.6099      0.00000
    105      11.9195      0.00000
    106      12.1484      0.00000
    107      12.2986      0.00000
    108      12.4845      0.00000
    109      12.6808      0.00000
    110      12.7026      0.00000
    111      12.7513      0.00000
    112      12.8353      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8440      1.00000
      2      -7.4065      1.00000
      3      -7.2999      1.00000
      4      -6.6821      1.00000
      5      -6.0644      1.00000
      6      -6.0287      1.00000
      7      -5.6933      1.00000
      8      -5.6232      1.00000
      9      -5.5104      1.00000
     10      -5.4931      1.00000
     11      -5.3600      1.00000
     12      -5.2713      1.00000
     13      -5.0418      1.00000
     14      -4.9940      1.00000
     15      -4.8520      1.00000
     16      -4.7245      1.00000
     17      -4.6283      1.00000
     18      -4.5846      1.00000
     19      -4.4038      1.00000
     20      -4.2499      1.00000
     21      -4.2232      1.00000
     22      -4.1639      1.00000
     23      -4.1076      1.00000
     24      -4.0081      1.00000
     25      -3.9463      1.00000
     26      -3.7841      1.00000
     27      -3.5904      1.00000
     28      -3.5642      1.00000
     29      -3.4646      1.00000
     30      -3.3583      1.00000
     31      -3.3238      1.00000
     32      -3.2928      1.00000
     33      -3.1643      1.00000
     34      -3.0392      1.00000
     35      -3.0149      1.00000
     36      -2.9828      1.00000
     37      -2.9349      1.00000
     38      -2.9034      1.00000
     39      -2.7897      1.00000
     40      -2.6440      1.00000
     41      -2.6425      1.00000
     42      -2.5561      1.00000
     43      -2.5083      1.00000
     44      -2.2121      1.00000
     45      -2.1569      1.00000
     46      -2.1328      1.00000
     47      -1.8448      1.00000
     48      -1.8082      1.00000
     49      -1.7495      1.00000
     50      -1.7234      1.00000
     51      -1.6124      1.00000
     52      -1.5790      1.00000
     53      -1.4527      1.00000
     54      -1.4478      1.00000
     55      -1.4102      1.00000
     56      -1.0515      1.00000
     57      -1.0406      1.00000
     58      -0.8960      1.00000
     59      -0.8434      1.00000
     60      -0.8033      1.00000
     61      -0.5023      1.00000
     62      -0.3676      1.00000
     63      -0.2115      1.00000
     64      -0.1728      1.00000
     65      -0.0423      0.99950
     66       0.0504      0.74809
     67       0.1292      0.05943
     68       0.4813      0.00000
     69       1.5461      0.00000
     70       2.0392      0.00000
     71       2.1193      0.00000
     72       2.1488      0.00000
     73       2.9911      0.00000
     74       3.0380      0.00000
     75       4.5274      0.00000
     76       4.6402      0.00000
     77       4.8271      0.00000
     78       5.4300      0.00000
     79       6.4433      0.00000
     80       6.7392      0.00000
     81       7.4023      0.00000
     82       7.4268      0.00000
     83       7.4607      0.00000
     84       7.5026      0.00000
     85       7.7175      0.00000
     86       7.9129      0.00000
     87       7.9953      0.00000
     88       8.0231      0.00000
     89       8.3193      0.00000
     90       8.6642      0.00000
     91       9.1537      0.00000
     92       9.3662      0.00000
     93       9.5551      0.00000
     94       9.6925      0.00000
     95       9.7653      0.00000
     96       9.7869      0.00000
     97       9.9805      0.00000
     98      10.2101      0.00000
     99      10.4872      0.00000
    100      10.6788      0.00000
    101      11.0116      0.00000
    102      11.1655      0.00000
    103      11.4408      0.00000
    104      11.6645      0.00000
    105      11.8713      0.00000
    106      12.0869      0.00000
    107      12.3760      0.00000
    108      12.4160      0.00000
    109      12.5891      0.00000
    110      12.6928      0.00000
    111      12.8199      0.00000
    112      12.8622      0.00000
 Fermi energy:         0.0740447304

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8320      1.00000
      2      -9.1377      1.00000
      3      -7.5669      1.00000
      4      -7.0158      1.00000
      5      -6.7742      1.00000
      6      -6.4959      1.00000
      7      -6.4712      1.00000
      8      -6.4146      1.00000
      9      -6.3056      1.00000
     10      -6.3025      1.00000
     11      -6.2503      1.00000
     12      -5.8839      1.00000
     13      -5.8798      1.00000
     14      -5.8087      1.00000
     15      -5.6956      1.00000
     16      -5.6814      1.00000
     17      -5.5986      1.00000
     18      -4.6169      1.00000
     19      -4.5140      1.00000
     20      -4.0841      1.00000
     21      -3.9440      1.00000
     22      -3.8945      1.00000
     23      -3.8204      1.00000
     24      -3.6856      1.00000
     25      -3.5047      1.00000
     26      -3.5040      1.00000
     27      -3.4561      1.00000
     28      -3.2544      1.00000
     29      -3.2492      1.00000
     30      -3.1556      1.00000
     31      -3.1539      1.00000
     32      -2.9444      1.00000
     33      -2.8371      1.00000
     34      -2.7757      1.00000
     35      -2.7725      1.00000
     36      -2.3724      1.00000
     37      -2.2141      1.00000
     38      -2.1767      1.00000
     39      -1.8254      1.00000
     40      -1.5086      1.00000
     41      -1.3852      1.00000
     42      -1.3224      1.00000
     43      -1.3214      1.00000
     44      -1.2980      1.00000
     45      -1.2692      1.00000
     46      -1.2308      1.00000
     47      -0.8821      1.00000
     48      -0.7171      1.00000
     49      -0.6418      1.00000
     50      -0.5645      1.00000
     51      -0.2982      1.00000
     52      -0.2668      1.00000
     53      -0.2039      1.00000
     54      -0.1501      1.00000
     55      -0.1418      1.00000
     56      -0.0401      0.99938
     57      -0.0389      0.99930
     58       0.2034      0.00013
     59       0.2170      0.00003
     60       0.2198      0.00002
     61       0.2717      0.00000
     62       0.3049      0.00000
     63       0.3090      0.00000
     64       0.4407      0.00000
     65       0.4738      0.00000
     66       0.4770      0.00000
     67       0.5123      0.00000
     68       1.0139      0.00000
     69       1.1625      0.00000
     70       1.2973      0.00000
     71       1.6382      0.00000
     72       2.7524      0.00000
     73       2.8019      0.00000
     74       2.8129      0.00000
     75       2.8383      0.00000
     76       2.8741      0.00000
     77       2.8985      0.00000
     78       5.2552      0.00000
     79       5.6659      0.00000
     80       5.8773      0.00000
     81       5.9148      0.00000
     82       6.0102      0.00000
     83       6.1055      0.00000
     84       6.1360      0.00000
     85       6.4502      0.00000
     86       6.4829      0.00000
     87       6.8496      0.00000
     88       6.9006      0.00000
     89       7.7777      0.00000
     90       7.9793      0.00000
     91       8.5595      0.00000
     92       9.1783      0.00000
     93       9.4391      0.00000
     94       9.8221      0.00000
     95      10.1791      0.00000
     96      10.6233      0.00000
     97      10.7928      0.00000
     98      10.9103      0.00000
     99      11.0481      0.00000
    100      11.0599      0.00000
    101      11.1040      0.00000
    102      11.1459      0.00000
    103      11.2588      0.00000
    104      11.5022      0.00000
    105      11.9903      0.00000
    106      12.0572      0.00000
    107      12.1169      0.00000
    108      12.2443      0.00000
    109      12.4533      0.00000
    110      12.4860      0.00000
    111      12.5652      0.00000
    112      12.7905      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8306      1.00000
      2      -7.3795      1.00000
      3      -7.2814      1.00000
      4      -6.6869      1.00000
      5      -6.0436      1.00000
      6      -5.9755      1.00000
      7      -5.6522      1.00000
      8      -5.5685      1.00000
      9      -5.4703      1.00000
     10      -5.4617      1.00000
     11      -5.3020      1.00000
     12      -5.2604      1.00000
     13      -4.9562      1.00000
     14      -4.8976      1.00000
     15      -4.7522      1.00000
     16      -4.6598      1.00000
     17      -4.5868      1.00000
     18      -4.5701      1.00000
     19      -4.3452      1.00000
     20      -4.2672      1.00000
     21      -4.1405      1.00000
     22      -4.1032      1.00000
     23      -4.0695      1.00000
     24      -4.0444      1.00000
     25      -3.8604      1.00000
     26      -3.6596      1.00000
     27      -3.5713      1.00000
     28      -3.5395      1.00000
     29      -3.4436      1.00000
     30      -3.3154      1.00000
     31      -3.2971      1.00000
     32      -3.2383      1.00000
     33      -3.1478      1.00000
     34      -3.0059      1.00000
     35      -2.9766      1.00000
     36      -2.9264      1.00000
     37      -2.8973      1.00000
     38      -2.8632      1.00000
     39      -2.7726      1.00000
     40      -2.6063      1.00000
     41      -2.5342      1.00000
     42      -2.4351      1.00000
     43      -2.3938      1.00000
     44      -2.0861      1.00000
     45      -2.0394      1.00000
     46      -1.9886      1.00000
     47      -1.8045      1.00000
     48      -1.7824      1.00000
     49      -1.7149      1.00000
     50      -1.6710      1.00000
     51      -1.5819      1.00000
     52      -1.5254      1.00000
     53      -1.4946      1.00000
     54      -1.4023      1.00000
     55      -1.3803      1.00000
     56      -1.2296      1.00000
     57      -0.8562      1.00000
     58      -0.7876      1.00000
     59      -0.7670      1.00000
     60      -0.6764      1.00000
     61      -0.4821      1.00000
     62      -0.4032      1.00000
     63      -0.1582      1.00000
     64      -0.0769      0.99999
     65       0.0272      0.90722
     66       0.1600      0.00753
     67       0.2156      0.00003
     68       0.5482      0.00000
     69       1.5599      0.00000
     70       2.1201      0.00000
     71       2.1978      0.00000
     72       2.2378      0.00000
     73       3.0471      0.00000
     74       3.0622      0.00000
     75       4.5826      0.00000
     76       4.7192      0.00000
     77       4.8585      0.00000
     78       5.4739      0.00000
     79       6.3726      0.00000
     80       6.8475      0.00000
     81       7.3017      0.00000
     82       7.4653      0.00000
     83       7.5402      0.00000
     84       7.5769      0.00000
     85       7.8077      0.00000
     86       7.9231      0.00000
     87       8.0132      0.00000
     88       8.0402      0.00000
     89       8.3173      0.00000
     90       8.6059      0.00000
     91       9.1896      0.00000
     92       9.4366      0.00000
     93       9.4749      0.00000
     94       9.6415      0.00000
     95       9.7247      0.00000
     96       9.8687      0.00000
     97      10.0012      0.00000
     98      10.0838      0.00000
     99      10.5065      0.00000
    100      10.6830      0.00000
    101      10.9600      0.00000
    102      11.0955      0.00000
    103      11.4656      0.00000
    104      11.5586      0.00000
    105      11.8840      0.00000
    106      12.1365      0.00000
    107      12.2806      0.00000
    108      12.5432      0.00000
    109      12.5768      0.00000
    110      12.7105      0.00000
    111      12.8086      0.00000
    112      12.8855      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8306      1.00000
      2      -7.3869      1.00000
      3      -7.2837      1.00000
      4      -6.6676      1.00000
      5      -6.0371      1.00000
      6      -6.0092      1.00000
      7      -5.6282      1.00000
      8      -5.5465      1.00000
      9      -5.4736      1.00000
     10      -5.4474      1.00000
     11      -5.3053      1.00000
     12      -5.2551      1.00000
     13      -4.9736      1.00000
     14      -4.8953      1.00000
     15      -4.8350      1.00000
     16      -4.6756      1.00000
     17      -4.5884      1.00000
     18      -4.5518      1.00000
     19      -4.3659      1.00000
     20      -4.2845      1.00000
     21      -4.1180      1.00000
     22      -4.1047      1.00000
     23      -4.0857      1.00000
     24      -3.9952      1.00000
     25      -3.7925      1.00000
     26      -3.6558      1.00000
     27      -3.5994      1.00000
     28      -3.5264      1.00000
     29      -3.4263      1.00000
     30      -3.3073      1.00000
     31      -3.2952      1.00000
     32      -3.2410      1.00000
     33      -3.1445      1.00000
     34      -2.9991      1.00000
     35      -2.9697      1.00000
     36      -2.9264      1.00000
     37      -2.8988      1.00000
     38      -2.8617      1.00000
     39      -2.7528      1.00000
     40      -2.6041      1.00000
     41      -2.5483      1.00000
     42      -2.4797      1.00000
     43      -2.4352      1.00000
     44      -2.0836      1.00000
     45      -2.0427      1.00000
     46      -1.9852      1.00000
     47      -1.7998      1.00000
     48      -1.7793      1.00000
     49      -1.7044      1.00000
     50      -1.6736      1.00000
     51      -1.5801      1.00000
     52      -1.5320      1.00000
     53      -1.4879      1.00000
     54      -1.4000      1.00000
     55      -1.3857      1.00000
     56      -1.2277      1.00000
     57      -0.8581      1.00000
     58      -0.7769      1.00000
     59      -0.7664      1.00000
     60      -0.6763      1.00000
     61      -0.4868      1.00000
     62      -0.3951      1.00000
     63      -0.1626      1.00000
     64      -0.0796      0.99999
     65       0.0258      0.91360
     66       0.1663      0.00453
     67       0.2191      0.00002
     68       0.5307      0.00000
     69       1.5622      0.00000
     70       2.1191      0.00000
     71       2.1965      0.00000
     72       2.2327      0.00000
     73       3.0446      0.00000
     74       3.0674      0.00000
     75       4.5437      0.00000
     76       4.7421      0.00000
     77       4.8611      0.00000
     78       5.4942      0.00000
     79       6.3877      0.00000
     80       6.8455      0.00000
     81       7.3047      0.00000
     82       7.4784      0.00000
     83       7.5330      0.00000
     84       7.5782      0.00000
     85       7.7999      0.00000
     86       7.9544      0.00000
     87       8.0047      0.00000
     88       8.0310      0.00000
     89       8.3488      0.00000
     90       8.5411      0.00000
     91       9.1444      0.00000
     92       9.4078      0.00000
     93       9.5414      0.00000
     94       9.6622      0.00000
     95       9.7220      0.00000
     96       9.9005      0.00000
     97      10.0163      0.00000
     98      10.0468      0.00000
     99      10.4683      0.00000
    100      10.6530      0.00000
    101      10.9580      0.00000
    102      11.0803      0.00000
    103      11.3910      0.00000
    104      11.6300      0.00000
    105      11.9365      0.00000
    106      12.1689      0.00000
    107      12.3158      0.00000
    108      12.5008      0.00000
    109      12.6985      0.00000
    110      12.7168      0.00000
    111      12.7742      0.00000
    112      12.8567      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8308      1.00000
      2      -7.3871      1.00000
      3      -7.2785      1.00000
      4      -6.6700      1.00000
      5      -6.0459      1.00000
      6      -6.0035      1.00000
      7      -5.6451      1.00000
      8      -5.5618      1.00000
      9      -5.4692      1.00000
     10      -5.4514      1.00000
     11      -5.3158      1.00000
     12      -5.2255      1.00000
     13      -4.9588      1.00000
     14      -4.8919      1.00000
     15      -4.7962      1.00000
     16      -4.6834      1.00000
     17      -4.5888      1.00000
     18      -4.5480      1.00000
     19      -4.3603      1.00000
     20      -4.2041      1.00000
     21      -4.1667      1.00000
     22      -4.0979      1.00000
     23      -4.0734      1.00000
     24      -3.9426      1.00000
     25      -3.8942      1.00000
     26      -3.7261      1.00000
     27      -3.5626      1.00000
     28      -3.5088      1.00000
     29      -3.4309      1.00000
     30      -3.3068      1.00000
     31      -3.2961      1.00000
     32      -3.2388      1.00000
     33      -3.1389      1.00000
     34      -2.9968      1.00000
     35      -2.9764      1.00000
     36      -2.9417      1.00000
     37      -2.8993      1.00000
     38      -2.8693      1.00000
     39      -2.7414      1.00000
     40      -2.6085      1.00000
     41      -2.5990      1.00000
     42      -2.5049      1.00000
     43      -2.4311      1.00000
     44      -2.1549      1.00000
     45      -2.0575      1.00000
     46      -2.0109      1.00000
     47      -1.7952      1.00000
     48      -1.7753      1.00000
     49      -1.6984      1.00000
     50      -1.6845      1.00000
     51      -1.5759      1.00000
     52      -1.5250      1.00000
     53      -1.3966      1.00000
     54      -1.3899      1.00000
     55      -1.3763      1.00000
     56      -0.9896      1.00000
     57      -0.9793      1.00000
     58      -0.8318      1.00000
     59      -0.7649      1.00000
     60      -0.7582      1.00000
     61      -0.4502      1.00000
     62      -0.3189      1.00000
     63      -0.1581      1.00000
     64      -0.1149      1.00000
     65       0.0259      0.91349
     66       0.1680      0.00393
     67       0.2189      0.00002
     68       0.5345      0.00000
     69       1.5954      0.00000
     70       2.0963      0.00000
     71       2.1831      0.00000
     72       2.2086      0.00000
     73       3.0124      0.00000
     74       3.0754      0.00000
     75       4.5542      0.00000
     76       4.6635      0.00000
     77       4.8646      0.00000
     78       5.4651      0.00000
     79       6.4596      0.00000
     80       6.7539      0.00000
     81       7.4260      0.00000
     82       7.4429      0.00000
     83       7.4964      0.00000
     84       7.5363      0.00000
     85       7.7337      0.00000
     86       7.9390      0.00000
     87       8.0142      0.00000
     88       8.0468      0.00000
     89       8.3445      0.00000
     90       8.6913      0.00000
     91       9.1751      0.00000
     92       9.3866      0.00000
     93       9.5748      0.00000
     94       9.7081      0.00000
     95       9.7815      0.00000
     96       9.8109      0.00000
     97       9.9971      0.00000
     98      10.2237      0.00000
     99      10.5005      0.00000
    100      10.7006      0.00000
    101      11.0366      0.00000
    102      11.1905      0.00000
    103      11.4552      0.00000
    104      11.6802      0.00000
    105      11.8891      0.00000
    106      12.1070      0.00000
    107      12.3929      0.00000
    108      12.4358      0.00000
    109      12.6071      0.00000
    110      12.7086      0.00000
    111      12.8423      0.00000
    112      12.8827      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.004
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.002   0.006  -6.515   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.689  -0.001  -0.012  -0.003
 -6.788   0.005  -0.004  -0.007  -0.001  -6.869   0.005  -0.004
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.702   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.004   0.003  -6.690
 -0.007  -0.002   0.006  -6.617   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.786  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006  -0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.673   0.001  -0.012  -0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005  -0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.601   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.771   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.020  -0.068  -0.179  -0.009  -1.707  -0.014   0.045   0.004   0.006  -0.006   0.000   0.001  -0.001  -0.057  -0.000
  0.020   4.630   0.068  -0.046  -0.208  -0.012  -2.693  -0.043   0.031   0.037   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.068   0.068   4.456   0.133  -0.040   0.048  -0.044  -2.916  -0.087   0.028   1.039  -0.174   0.005  -0.379   0.001   0.000
 -0.179  -0.046   0.133   4.584   0.015   0.019   0.031  -0.084  -2.662  -0.008   0.053  -0.021  -0.001  -0.009  -0.279   0.000
 -0.009  -0.208  -0.040   0.015   2.549   0.006   0.025   0.026  -0.011  -1.713  -0.001  -0.001  -0.059  -0.001   0.001   0.003
 -1.707  -0.012   0.048   0.019   0.006   2.467   0.008  -0.033   0.109  -0.004   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.014  -2.693  -0.044   0.031   0.025   0.008   2.643   0.028  -0.021   0.096  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.045  -0.043  -2.916  -0.084   0.026  -0.033   0.028   3.153   0.056  -0.018  -0.831   0.082  -0.003   0.418  -0.001   0.000
  0.004   0.031  -0.087  -2.662  -0.011   0.109  -0.021   0.056   2.622   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.006   0.037   0.028  -0.008  -1.713  -0.004   0.096  -0.018   0.006   2.471   0.001   0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.039   0.053  -0.001   0.005  -0.015  -0.831  -0.029   0.001   2.416  -0.502   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008   0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.059  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.379  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.279   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.118   0.034   0.062  -0.114  -0.017  -0.073  -0.020  -0.042   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.058  -0.004   0.034   0.006  -0.018  -0.032   0.002  -0.021  -0.004  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.118  -0.004   0.190  -0.011   0.071  -0.080   0.002  -0.111   0.007  -0.048   0.022   0.001  -0.002  -0.011  -0.004   0.000
  0.034   0.034  -0.011   0.093   0.028  -0.022  -0.021   0.007  -0.054  -0.019  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.006   0.071   0.028   0.108  -0.042  -0.003  -0.044  -0.017  -0.065   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.114  -0.018  -0.080  -0.022  -0.042   0.066   0.011   0.048   0.013   0.028  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.032   0.002  -0.021  -0.003   0.011   0.013  -0.002   0.014   0.002   0.002   0.001  -0.002  -0.001   0.000  -0.000
 -0.073   0.002  -0.111   0.007  -0.044   0.048  -0.002   0.059  -0.005   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.021   0.007  -0.054  -0.017   0.013   0.014  -0.005   0.027   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.042  -0.004  -0.048  -0.019  -0.065   0.028   0.002   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.011   0.004  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.096        -0.095
    CHARGE:  cpu time      0.4135: real time      0.4136
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7277: real time      2.7279
    STRESS:  cpu time      4.4756: real time      4.4766
    FORCOR:  cpu time      0.0621: real time      0.0621
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1265: real time      0.1265
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35484.36220 35405.70934-42151.15321    -0.44028     0.14702    19.23832
  Hartree 37490.68403 37475.78731-36749.70557     0.10615     0.11169     1.78814
  E(xc)    -562.72797  -563.09310  -568.79007    -0.00752    -0.00665     0.09358
  Local  -75187.89946-75118.07843 76570.19463     0.03681    -0.37937   -15.20730
  n-local    19.08881    19.26046    18.51846    -0.03466    -0.01224    -0.34593
  augment   623.05038   624.72207   666.14266     0.07567     0.05772    -0.13276
  Kinetic  1842.87430  1865.50279  1953.11928     0.30605     0.10958    -5.31062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.44505   -19.06689     9.44885     0.04220     0.02775     0.12344
  in kB     -57.02608   -55.91707    27.71045     0.12377     0.08138     0.36201
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.405E-01 -.528E-02 0.187E+04   -.874E-01 -.121E-01 -.187E+04   0.291E-01 0.134E-01 -.119E+01   0.106E-03 -.701E-04 -.955E-03
   -.463E-01 -.149E-01 0.187E+04   0.883E-01 -.341E-01 -.187E+04   -.251E-01 0.326E-01 -.116E+01   -.106E-03 0.299E-04 -.107E-02
   -.173E-01 -.184E-01 0.187E+04   -.184E-01 0.740E-01 -.187E+04   0.235E-01 -.342E-01 -.124E+01   0.868E-04 -.425E-04 -.932E-03
   -.826E-02 0.165E-01 0.187E+04   0.177E-01 -.278E-01 -.187E+04   -.244E-02 0.808E-02 -.232E+01   -.813E-04 0.797E-04 -.102E-02
   -.256E+00 0.122E+01 0.115E+03   0.247E+00 -.160E+01 -.115E+03   0.183E-01 0.395E+00 0.980E+00   -.175E-04 -.126E-03 -.222E-02
   0.349E+00 -.489E+00 0.115E+03   -.338E+00 0.476E+00 -.115E+03   -.159E-01 0.286E-01 0.107E+01   -.291E-05 -.184E-04 -.232E-02
   -.165E+01 -.307E+00 0.115E+03   0.194E+01 0.496E+00 -.115E+03   -.292E+00 -.211E+00 0.882E+00   0.921E-04 0.798E-04 -.221E-02
   0.144E+01 -.453E+00 0.116E+03   -.177E+01 0.651E+00 -.116E+03   0.334E+00 -.211E+00 0.925E+00   -.946E-04 0.623E-04 -.220E-02
   -.576E+01 0.312E+00 -.148E+04   0.593E+01 -.303E+00 0.148E+04   -.251E+00 -.139E-01 -.233E+01   0.164E-03 -.101E-03 -.170E-02
   0.106E+01 -.155E+01 -.160E+04   -.122E+01 0.146E+01 0.160E+04   0.144E+00 0.104E+00 0.655E+00   0.463E-04 0.667E-04 -.173E-02
   -.126E+01 0.166E+01 -.161E+04   0.116E+01 -.168E+01 0.160E+04   0.118E+00 -.314E-02 0.977E+00   0.334E-03 -.110E-03 -.172E-02
   0.114E+01 -.169E+00 -.160E+04   -.111E+01 0.291E+00 0.160E+04   0.413E-03 -.103E+00 0.975E+00   0.176E-03 0.112E-03 -.163E-02
   0.484E+02 -.487E+00 -.139E+04   -.876E+02 0.821E+00 0.140E+04   0.392E+02 -.331E+00 -.988E+01   0.327E-03 0.481E-04 0.712E-03
   -.753E+02 0.551E+00 -.250E+03   0.827E+02 -.606E+00 0.253E+03   -.748E+01 0.544E-01 -.307E+01   0.949E-05 0.843E-06 0.849E-04
 -----------------------------------------------------------------------------------------------
   -.318E+02 0.272E+00 0.148E+02   -.142E-13 0.134E-13 -.568E-12   0.318E+02 -.272E+00 -.147E+02   0.104E-02 0.113E-04 -.189E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.017636     -0.004088     -0.950239
      4.15779      0.80017      8.00000         0.016755     -0.016353     -0.940555
      2.77186      3.20067      8.00000        -0.012036      0.021394     -0.994885
      5.54372      3.20067      8.00000         0.006900     -0.003122     -1.576060
      5.54372      1.60033     10.26321         0.008637      0.012235      1.208979
      2.77186      1.60033     10.26321        -0.004686      0.015053      1.056657
      6.92965      4.00083     10.26321        -0.006477     -0.020866      1.176320
      4.15779      4.00083     10.26321        -0.002078     -0.012742      1.194750
      0.00909      0.00137     12.73808        -0.071984     -0.005071     -0.010906
      5.54543      4.79875     12.67055        -0.013439      0.015712     -0.046958
      6.92819      2.40422     12.68035         0.018414     -0.022496     -0.079944
      4.15798      2.40012     12.67495         0.031157      0.018586     -0.033533
      5.40682      0.00585     14.72127         0.066859      0.003143      0.042355
      3.55081      4.80011     15.07123        -0.020387     -0.001384     -0.045981
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000050     -0.000041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26347410 eV

  energy  without entropy=      -80.23867988  energy(sigma->0) =      -80.25107699
 d Force = 0.2520380E-03[-0.834E-03, 0.134E-02]  d Energy = 0.2295205E-03 0.225E-04
 d Force = 0.6371898E+02[ 0.637E+02, 0.637E+02]  d Ewald  = 0.6371898E+02 0.924E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0433: real time      3.0437


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3002: real time      0.3003
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3348: real time      0.3349
     LOOP+:  cpu time    109.6434: real time    109.6654


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0904
    SETDIJ:  cpu time      2.9035: real time      2.9039
     EDDAV:  cpu time      2.2691: real time      2.2694
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3576: real time      0.3576
    MIXING:  cpu time      0.0940: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time      5.7152: real time      5.7160

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5011023E-03  (-0.5936204E-01)
 number of electron     127.0000010 magnetization       1.1265967
 augmentation part       37.9347810 magnetization       0.5802444

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028954 electrons x Angstroem
 Tr[quadrupol]      -639.775198

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.364388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15573E-01    rms(broyden)= 0.15528E-01
  rms(prec ) = 0.15953E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75813979
  Ewald energy   TEWEN  =     28763.38914937
  -Hartree energ DENC   =    -38241.12184158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95494347
  PAW double counting   =     11038.67833062   -10732.40848379
  entropy T*S    EENTRO =        -0.02493611
  eigenvalues    EBANDS =      -440.70624682
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26297221 eV

  energy without entropy =      -80.23803610  energy(sigma->0) =      -80.25050415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1021
    SETDIJ:  cpu time      2.9175: real time      2.9179
     EDDAV:  cpu time      2.4729: real time      2.4735
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3381: real time      0.3381
    MIXING:  cpu time      0.1052: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      5.9367: real time      5.9376

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.7699326E-03  (-0.8345254E-03)
 number of electron     127.0000010 magnetization       1.1263480
 augmentation part       37.9342794 magnetization       0.5864050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026805 electrons x Angstroem
 Tr[quadrupol]      -639.782571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000119 eV
 added-field ion interaction         -0.337341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14298E-01    rms(broyden)= 0.14295E-01
  rms(prec ) = 0.16329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4670
  0.4670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78520681
  Ewald energy   TEWEN  =     28763.38914937
  -Hartree energ DENC   =    -38241.27873335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95221314
  PAW double counting   =     11040.78243798   -10734.52276202
  entropy T*S    EENTRO =        -0.02487379
  eigenvalues    EBANDS =      -440.56435311
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26374214 eV

  energy without entropy =      -80.23886835  energy(sigma->0) =      -80.25130525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1134: real time      0.1135
    SETDIJ:  cpu time      2.9209: real time      2.9214
     EDDAV:  cpu time      2.3786: real time      2.3793
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3333
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.8511: real time      5.8524

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.6144599E-04  (-0.7203600E-04)
 number of electron     127.0000010 magnetization       1.1268486
 augmentation part       37.9340094 magnetization       0.5797071

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031179 electrons x Angstroem
 Tr[quadrupol]      -639.776818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000161 eV
 added-field ion interaction         -0.392386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12019E-01    rms(broyden)= 0.12019E-01
  rms(prec ) = 0.16081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.8929  0.3151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73011931
  Ewald energy   TEWEN  =     28763.38914937
  -Hartree energ DENC   =    -38241.18508444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95297622
  PAW double counting   =     11040.98061896   -10734.72313753
  entropy T*S    EENTRO =        -0.02482469
  eigenvalues    EBANDS =      -440.60159360
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26380358 eV

  energy without entropy =      -80.23897890  energy(sigma->0) =      -80.25139124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.9079: real time      2.9085
     EDDAV:  cpu time      2.3348: real time      2.3355
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3534: real time      0.3534
    MIXING:  cpu time      0.1055: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time      5.8127: real time      5.8142

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.9794741E-04  (-0.4629238E-04)
 number of electron     127.0000010 magnetization       1.1276674
 augmentation part       37.9352656 magnetization       0.5814556

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026584 electrons x Angstroem
 Tr[quadrupol]      -639.776435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000117 eV
 added-field ion interaction         -0.334558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12405E-01    rms(broyden)= 0.12405E-01
  rms(prec ) = 0.15002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  1.5368  0.3344  0.1885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78799157
  Ewald energy   TEWEN  =     28763.38914937
  -Hartree energ DENC   =    -38241.11073507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95244468
  PAW double counting   =     11041.28088342   -10735.02687259
  entropy T*S    EENTRO =        -0.02518306
  eigenvalues    EBANDS =      -440.72935678
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26370564 eV

  energy without entropy =      -80.23852258  energy(sigma->0) =      -80.25111411


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1204: real time      0.1204
    SETDIJ:  cpu time      2.9066: real time      2.9079
     EDDAV:  cpu time      2.4048: real time      2.4053
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4128: real time      0.4131
    MIXING:  cpu time      0.1099: real time      0.1099
    --------------------------------------------
      LOOP:  cpu time      5.9553: real time      5.9575

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1504142E-03  (-0.1727615E-04)
 number of electron     127.0000010 magnetization       1.1282764
 augmentation part       37.9343024 magnetization       0.5848149

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028518 electrons x Angstroem
 Tr[quadrupol]      -639.778884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000135 eV
 added-field ion interaction         -0.358901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32860E-02    rms(broyden)= 0.32859E-02
  rms(prec ) = 0.34177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8749
  2.1712  0.8200  0.3211  0.1872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76363104
  Ewald energy   TEWEN  =     28763.38914937
  -Hartree energ DENC   =    -38241.19690464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95194047
  PAW double counting   =     11041.76343474   -10735.51242082
  entropy T*S    EENTRO =        -0.02484445
  eigenvalues    EBANDS =      -440.61551376
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26355522 eV

  energy without entropy =      -80.23871077  energy(sigma->0) =      -80.25113300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9256: real time      2.9264
     EDDAV:  cpu time      2.4901: real time      2.4907
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3395: real time      0.3396
    MIXING:  cpu time      0.1092: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time      5.9778: real time      5.9794

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.6731316E-05  (-0.5145271E-05)
 number of electron     127.0000010 magnetization       1.1285190
 augmentation part       37.9341166 magnetization       0.5836320

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028225 electrons x Angstroem
 Tr[quadrupol]      -639.780469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000132 eV
 added-field ion interaction         -0.355213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28574E-02    rms(broyden)= 0.28573E-02
  rms(prec ) = 0.30035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.2817  0.9098  0.1871  0.3418  0.3418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76732133
  Ewald energy   TEWEN  =     28763.38914937
  -Hartree energ DENC   =    -38241.22747956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95097586
  PAW double counting   =     11042.04108511   -10735.79291992
  entropy T*S    EENTRO =        -0.02497280
  eigenvalues    EBANDS =      -440.58469418
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26356195 eV

  energy without entropy =      -80.23858915  energy(sigma->0) =      -80.25107555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1157: real time      0.1158
    SETDIJ:  cpu time      2.9053: real time      2.9060
     EDDAV:  cpu time      2.3870: real time      2.3874
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4088: real time      5.4100

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.9660071E-06  (-0.9568160E-06)
 number of electron     127.0000010 magnetization       1.1285190
 augmentation part       37.9341166 magnetization       0.5836320

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028206 electrons x Angstroem
 Tr[quadrupol]      -639.780307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000132 eV
 added-field ion interaction         -0.354970 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76756440
  Ewald energy   TEWEN  =     28763.38914937
  -Hartree energ DENC   =    -38241.21969885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95089675
  PAW double counting   =     11042.05384238   -10735.80603099
  entropy T*S    EENTRO =        -0.02489091
  eigenvalues    EBANDS =      -440.59236597
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26356099 eV

  energy without entropy =      -80.23867008  energy(sigma->0) =      -80.25111553


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7311       2 -73.7263       3 -73.7334       4 -73.7579       5 -74.1125
       6 -73.9340       7 -74.1077       8 -74.1090       9 -74.6286      10 -73.6158
      11 -73.6034      12 -73.6086      13 -75.2028      14 -38.9676
 
 
 
 E-fermi :   0.0764     XC(G=0):  -5.6100     alpha+bet : -5.6939

 val. band max:        0.0531282991   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0812831911   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0281548920
 Fermi energy:         0.0763654308

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8462      1.00000
      2      -9.1556      1.00000
      3      -7.5752      1.00000
      4      -7.0605      1.00000
      5      -6.8066      1.00000
      6      -6.5750      1.00000
      7      -6.5602      1.00000
      8      -6.4828      1.00000
      9      -6.3392      1.00000
     10      -6.3359      1.00000
     11      -6.2877      1.00000
     12      -5.9022      1.00000
     13      -5.8978      1.00000
     14      -5.8268      1.00000
     15      -5.7541      1.00000
     16      -5.7401      1.00000
     17      -5.6559      1.00000
     18      -4.6405      1.00000
     19      -4.5352      1.00000
     20      -4.1092      1.00000
     21      -3.9931      1.00000
     22      -3.9548      1.00000
     23      -3.8846      1.00000
     24      -3.7592      1.00000
     25      -3.6247      1.00000
     26      -3.6236      1.00000
     27      -3.5206      1.00000
     28      -3.3076      1.00000
     29      -3.3039      1.00000
     30      -3.1805      1.00000
     31      -3.1789      1.00000
     32      -2.9683      1.00000
     33      -2.9055      1.00000
     34      -2.8478      1.00000
     35      -2.8276      1.00000
     36      -2.4097      1.00000
     37      -2.2393      1.00000
     38      -2.2029      1.00000
     39      -1.8966      1.00000
     40      -1.5407      1.00000
     41      -1.4316      1.00000
     42      -1.3910      1.00000
     43      -1.3895      1.00000
     44      -1.3440      1.00000
     45      -1.3208      1.00000
     46      -1.3039      1.00000
     47      -0.9242      1.00000
     48      -0.7485      1.00000
     49      -0.6711      1.00000
     50      -0.6083      1.00000
     51      -0.3635      1.00000
     52      -0.3289      1.00000
     53      -0.2540      1.00000
     54      -0.1963      1.00000
     55      -0.1877      1.00000
     56      -0.1017      1.00000
     57      -0.0980      1.00000
     58       0.0484      0.78536
     59       0.0813      0.44469
     60       0.0818      0.43910
     61       0.2249      0.00001
     62       0.2735      0.00000
     63       0.2778      0.00000
     64       0.3957      0.00000
     65       0.3971      0.00000
     66       0.3978      0.00000
     67       0.4914      0.00000
     68       0.9958      0.00000
     69       1.1547      0.00000
     70       1.2874      0.00000
     71       1.6241      0.00000
     72       2.7203      0.00000
     73       2.7599      0.00000
     74       2.7874      0.00000
     75       2.7980      0.00000
     76       2.8201      0.00000
     77       2.8592      0.00000
     78       5.2151      0.00000
     79       5.6358      0.00000
     80       5.8523      0.00000
     81       5.8897      0.00000
     82       5.9516      0.00000
     83       6.0770      0.00000
     84       6.1123      0.00000
     85       6.3683      0.00000
     86       6.4348      0.00000
     87       6.8043      0.00000
     88       6.8553      0.00000
     89       7.7450      0.00000
     90       7.9205      0.00000
     91       8.5098      0.00000
     92       9.1661      0.00000
     93       9.4317      0.00000
     94       9.8072      0.00000
     95      10.1558      0.00000
     96      10.6074      0.00000
     97      10.7684      0.00000
     98      10.8820      0.00000
     99      11.0296      0.00000
    100      11.0474      0.00000
    101      11.0896      0.00000
    102      11.1338      0.00000
    103      11.2141      0.00000
    104      11.4743      0.00000
    105      11.9504      0.00000
    106      12.0086      0.00000
    107      12.0672      0.00000
    108      12.1724      0.00000
    109      12.3951      0.00000
    110      12.4185      0.00000
    111      12.4947      0.00000
    112      12.7222      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8448      1.00000
      2      -7.4009      1.00000
      3      -7.3049      1.00000
      4      -6.7005      1.00000
      5      -6.0652      1.00000
      6      -6.0015      1.00000
      7      -5.7001      1.00000
      8      -5.6335      1.00000
      9      -5.5093      1.00000
     10      -5.5063      1.00000
     11      -5.3492      1.00000
     12      -5.3099      1.00000
     13      -5.0403      1.00000
     14      -5.0001      1.00000
     15      -4.8086      1.00000
     16      -4.7036      1.00000
     17      -4.6288      1.00000
     18      -4.6095      1.00000
     19      -4.3829      1.00000
     20      -4.2965      1.00000
     21      -4.2115      1.00000
     22      -4.1613      1.00000
     23      -4.1280      1.00000
     24      -4.1000      1.00000
     25      -3.9282      1.00000
     26      -3.7114      1.00000
     27      -3.6050      1.00000
     28      -3.5861      1.00000
     29      -3.4791      1.00000
     30      -3.3633      1.00000
     31      -3.3289      1.00000
     32      -3.2896      1.00000
     33      -3.1740      1.00000
     34      -3.0463      1.00000
     35      -3.0097      1.00000
     36      -2.9681      1.00000
     37      -2.9316      1.00000
     38      -2.8985      1.00000
     39      -2.8205      1.00000
     40      -2.6505      1.00000
     41      -2.6035      1.00000
     42      -2.5125      1.00000
     43      -2.4235      1.00000
     44      -2.1683      1.00000
     45      -2.1464      1.00000
     46      -2.0649      1.00000
     47      -1.8433      1.00000
     48      -1.8274      1.00000
     49      -1.7426      1.00000
     50      -1.7279      1.00000
     51      -1.6201      1.00000
     52      -1.5786      1.00000
     53      -1.5275      1.00000
     54      -1.4514      1.00000
     55      -1.4449      1.00000
     56      -1.2887      1.00000
     57      -0.9105      1.00000
     58      -0.8726      1.00000
     59      -0.8110      1.00000
     60      -0.7331      1.00000
     61      -0.5257      1.00000
     62      -0.4623      1.00000
     63      -0.2084      1.00000
     64      -0.1288      1.00000
     65      -0.0389      0.99944
     66       0.0394      0.85207
     67       0.1291      0.06790
     68       0.4974      0.00000
     69       1.5158      0.00000
     70       2.0517      0.00000
     71       2.1369      0.00000
     72       2.1896      0.00000
     73       3.0203      0.00000
     74       3.0325      0.00000
     75       4.5653      0.00000
     76       4.6918      0.00000
     77       4.8268      0.00000
     78       5.4429      0.00000
     79       6.3512      0.00000
     80       6.8096      0.00000
     81       7.2661      0.00000
     82       7.4294      0.00000
     83       7.5092      0.00000
     84       7.5370      0.00000
     85       7.7265      0.00000
     86       7.8423      0.00000
     87       7.9906      0.00000
     88       8.0140      0.00000
     89       8.2919      0.00000
     90       8.5704      0.00000
     91       9.1536      0.00000
     92       9.4008      0.00000
     93       9.4490      0.00000
     94       9.5992      0.00000
     95       9.6912      0.00000
     96       9.8231      0.00000
     97       9.9492      0.00000
     98      10.0476      0.00000
     99      10.4792      0.00000
    100      10.6391      0.00000
    101      10.8770      0.00000
    102      11.0111      0.00000
    103      11.4412      0.00000
    104      11.5293      0.00000
    105      11.8433      0.00000
    106      12.0973      0.00000
    107      12.2389      0.00000
    108      12.5038      0.00000
    109      12.5371      0.00000
    110      12.6643      0.00000
    111      12.7663      0.00000
    112      12.8609      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8448      1.00000
      2      -7.4090      1.00000
      3      -7.3072      1.00000
      4      -6.6805      1.00000
      5      -6.0577      1.00000
      6      -6.0375      1.00000
      7      -5.6811      1.00000
      8      -5.6071      1.00000
      9      -5.5138      1.00000
     10      -5.4922      1.00000
     11      -5.3535      1.00000
     12      -5.3048      1.00000
     13      -5.0510      1.00000
     14      -4.9983      1.00000
     15      -4.8932      1.00000
     16      -4.7187      1.00000
     17      -4.6264      1.00000
     18      -4.5923      1.00000
     19      -4.4178      1.00000
     20      -4.3142      1.00000
     21      -4.1946      1.00000
     22      -4.1619      1.00000
     23      -4.1161      1.00000
     24      -4.0762      1.00000
     25      -3.8519      1.00000
     26      -3.7018      1.00000
     27      -3.6270      1.00000
     28      -3.5793      1.00000
     29      -3.4615      1.00000
     30      -3.3554      1.00000
     31      -3.3251      1.00000
     32      -3.2960      1.00000
     33      -3.1700      1.00000
     34      -3.0392      1.00000
     35      -3.0035      1.00000
     36      -2.9676      1.00000
     37      -2.9343      1.00000
     38      -2.8957      1.00000
     39      -2.7992      1.00000
     40      -2.6490      1.00000
     41      -2.6133      1.00000
     42      -2.5139      1.00000
     43      -2.5101      1.00000
     44      -2.1664      1.00000
     45      -2.1472      1.00000
     46      -2.0612      1.00000
     47      -1.8450      1.00000
     48      -1.8187      1.00000
     49      -1.7394      1.00000
     50      -1.7254      1.00000
     51      -1.6182      1.00000
     52      -1.5849      1.00000
     53      -1.5202      1.00000
     54      -1.4505      1.00000
     55      -1.4499      1.00000
     56      -1.2859      1.00000
     57      -0.9139      1.00000
     58      -0.8627      1.00000
     59      -0.8107      1.00000
     60      -0.7323      1.00000
     61      -0.5321      1.00000
     62      -0.4536      1.00000
     63      -0.2104      1.00000
     64      -0.1331      1.00000
     65      -0.0384      0.99941
     66       0.0452      0.81122
     67       0.1318      0.05834
     68       0.4803      0.00000
     69       1.5159      0.00000
     70       2.0508      0.00000
     71       2.1359      0.00000
     72       2.1836      0.00000
     73       3.0217      0.00000
     74       3.0345      0.00000
     75       4.5231      0.00000
     76       4.7136      0.00000
     77       4.8292      0.00000
     78       5.4663      0.00000
     79       6.3633      0.00000
     80       6.8093      0.00000
     81       7.2695      0.00000
     82       7.4399      0.00000
     83       7.4981      0.00000
     84       7.5385      0.00000
     85       7.7146      0.00000
     86       7.8729      0.00000
     87       7.9827      0.00000
     88       8.0090      0.00000
     89       8.3267      0.00000
     90       8.5083      0.00000
     91       9.1141      0.00000
     92       9.3708      0.00000
     93       9.5096      0.00000
     94       9.6241      0.00000
     95       9.6849      0.00000
     96       9.8562      0.00000
     97       9.9689      0.00000
     98      10.0173      0.00000
     99      10.4381      0.00000
    100      10.6162      0.00000
    101      10.8734      0.00000
    102      10.9928      0.00000
    103      11.3571      0.00000
    104      11.5965      0.00000
    105      11.9041      0.00000
    106      12.1309      0.00000
    107      12.2773      0.00000
    108      12.4621      0.00000
    109      12.6528      0.00000
    110      12.6743      0.00000
    111      12.7294      0.00000
    112      12.8290      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8450      1.00000
      2      -7.4089      1.00000
      3      -7.3018      1.00000
      4      -6.6839      1.00000
      5      -6.0653      1.00000
      6      -6.0301      1.00000
      7      -5.6940      1.00000
      8      -5.6236      1.00000
      9      -5.5111      1.00000
     10      -5.4938      1.00000
     11      -5.3637      1.00000
     12      -5.2744      1.00000
     13      -5.0422      1.00000
     14      -4.9937      1.00000
     15      -4.8542      1.00000
     16      -4.7255      1.00000
     17      -4.6307      1.00000
     18      -4.5864      1.00000
     19      -4.4055      1.00000
     20      -4.2504      1.00000
     21      -4.2252      1.00000
     22      -4.1647      1.00000
     23      -4.1090      1.00000
     24      -4.0107      1.00000
     25      -3.9489      1.00000
     26      -3.7839      1.00000
     27      -3.5903      1.00000
     28      -3.5635      1.00000
     29      -3.4625      1.00000
     30      -3.3577      1.00000
     31      -3.3237      1.00000
     32      -3.2922      1.00000
     33      -3.1644      1.00000
     34      -3.0385      1.00000
     35      -3.0141      1.00000
     36      -2.9827      1.00000
     37      -2.9344      1.00000
     38      -2.9028      1.00000
     39      -2.7893      1.00000
     40      -2.6456      1.00000
     41      -2.6422      1.00000
     42      -2.5581      1.00000
     43      -2.5098      1.00000
     44      -2.2097      1.00000
     45      -2.1570      1.00000
     46      -2.1330      1.00000
     47      -1.8434      1.00000
     48      -1.8079      1.00000
     49      -1.7482      1.00000
     50      -1.7241      1.00000
     51      -1.6129      1.00000
     52      -1.5785      1.00000
     53      -1.4519      1.00000
     54      -1.4475      1.00000
     55      -1.4111      1.00000
     56      -1.0497      1.00000
     57      -1.0402      1.00000
     58      -0.8943      1.00000
     59      -0.8408      1.00000
     60      -0.8038      1.00000
     61      -0.4997      1.00000
     62      -0.3653      1.00000
     63      -0.2091      1.00000
     64      -0.1704      1.00000
     65      -0.0400      0.99950
     66       0.0531      0.74449
     67       0.1319      0.05818
     68       0.4843      0.00000
     69       1.5506      0.00000
     70       2.0404      0.00000
     71       2.1201      0.00000
     72       2.1529      0.00000
     73       2.9910      0.00000
     74       3.0416      0.00000
     75       4.5299      0.00000
     76       4.6433      0.00000
     77       4.8319      0.00000
     78       5.4343      0.00000
     79       6.4354      0.00000
     80       6.7213      0.00000
     81       7.3896      0.00000
     82       7.4105      0.00000
     83       7.4572      0.00000
     84       7.5028      0.00000
     85       7.6491      0.00000
     86       7.8485      0.00000
     87       7.9943      0.00000
     88       8.0240      0.00000
     89       8.3220      0.00000
     90       8.6569      0.00000
     91       9.1366      0.00000
     92       9.3543      0.00000
     93       9.5431      0.00000
     94       9.6586      0.00000
     95       9.7383      0.00000
     96       9.7711      0.00000
     97       9.9564      0.00000
     98      10.1896      0.00000
     99      10.4653      0.00000
    100      10.6674      0.00000
    101      10.9439      0.00000
    102      11.1072      0.00000
    103      11.4383      0.00000
    104      11.6487      0.00000
    105      11.8491      0.00000
    106      12.0675      0.00000
    107      12.3595      0.00000
    108      12.3921      0.00000
    109      12.5735      0.00000
    110      12.6611      0.00000
    111      12.7971      0.00000
    112      12.8601      0.00000
 Fermi energy:         0.0763654308

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8332      1.00000
      2      -9.1397      1.00000
      3      -7.5684      1.00000
      4      -7.0157      1.00000
      5      -6.7767      1.00000
      6      -6.4961      1.00000
      7      -6.4714      1.00000
      8      -6.4142      1.00000
      9      -6.3069      1.00000
     10      -6.3038      1.00000
     11      -6.2509      1.00000
     12      -5.8849      1.00000
     13      -5.8809      1.00000
     14      -5.8102      1.00000
     15      -5.6979      1.00000
     16      -5.6836      1.00000
     17      -5.5994      1.00000
     18      -4.6164      1.00000
     19      -4.5152      1.00000
     20      -4.0859      1.00000
     21      -3.9443      1.00000
     22      -3.8930      1.00000
     23      -3.8176      1.00000
     24      -3.6853      1.00000
     25      -3.5034      1.00000
     26      -3.5027      1.00000
     27      -3.4578      1.00000
     28      -3.2548      1.00000
     29      -3.2494      1.00000
     30      -3.1559      1.00000
     31      -3.1543      1.00000
     32      -2.9443      1.00000
     33      -2.8397      1.00000
     34      -2.7779      1.00000
     35      -2.7742      1.00000
     36      -2.3738      1.00000
     37      -2.2162      1.00000
     38      -2.1783      1.00000
     39      -1.8250      1.00000
     40      -1.5097      1.00000
     41      -1.3858      1.00000
     42      -1.3225      1.00000
     43      -1.3204      1.00000
     44      -1.2997      1.00000
     45      -1.2664      1.00000
     46      -1.2302      1.00000
     47      -0.8811      1.00000
     48      -0.7183      1.00000
     49      -0.6426      1.00000
     50      -0.5627      1.00000
     51      -0.2956      1.00000
     52      -0.2641      1.00000
     53      -0.2008      1.00000
     54      -0.1480      1.00000
     55      -0.1391      1.00000
     56      -0.0387      0.99943
     57      -0.0355      0.99922
     58       0.2059      0.00012
     59       0.2185      0.00003
     60       0.2215      0.00002
     61       0.2745      0.00000
     62       0.3054      0.00000
     63       0.3093      0.00000
     64       0.4417      0.00000
     65       0.4756      0.00000
     66       0.4788      0.00000
     67       0.5116      0.00000
     68       1.0136      0.00000
     69       1.1619      0.00000
     70       1.2974      0.00000
     71       1.6399      0.00000
     72       2.7538      0.00000
     73       2.8036      0.00000
     74       2.8174      0.00000
     75       2.8402      0.00000
     76       2.8760      0.00000
     77       2.9009      0.00000
     78       5.3011      0.00000
     79       5.7198      0.00000
     80       5.8826      0.00000
     81       5.9173      0.00000
     82       6.0128      0.00000
     83       6.1094      0.00000
     84       6.1372      0.00000
     85       6.4836      0.00000
     86       6.5985      0.00000
     87       6.8647      0.00000
     88       6.9052      0.00000
     89       7.7944      0.00000
     90       8.0780      0.00000
     91       8.6319      0.00000
     92       9.1906      0.00000
     93       9.4445      0.00000
     94       9.8299      0.00000
     95      10.1895      0.00000
     96      10.6322      0.00000
     97      10.8156      0.00000
     98      10.9630      0.00000
     99      11.0719      0.00000
    100      11.0766      0.00000
    101      11.1238      0.00000
    102      11.1602      0.00000
    103      11.3208      0.00000
    104      11.5160      0.00000
    105      12.0420      0.00000
    106      12.1340      0.00000
    107      12.1883      0.00000
    108      12.3489      0.00000
    109      12.5570      0.00000
    110      12.5883      0.00000
    111      12.6748      0.00000
    112      12.8490      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8318      1.00000
      2      -7.3818      1.00000
      3      -7.2831      1.00000
      4      -6.6888      1.00000
      5      -6.0456      1.00000
      6      -5.9766      1.00000
      7      -5.6524      1.00000
      8      -5.5677      1.00000
      9      -5.4718      1.00000
     10      -5.4620      1.00000
     11      -5.3054      1.00000
     12      -5.2642      1.00000
     13      -4.9561      1.00000
     14      -4.8967      1.00000
     15      -4.7537      1.00000
     16      -4.6611      1.00000
     17      -4.5895      1.00000
     18      -4.5718      1.00000
     19      -4.3472      1.00000
     20      -4.2685      1.00000
     21      -4.1413      1.00000
     22      -4.1045      1.00000
     23      -4.0696      1.00000
     24      -4.0456      1.00000
     25      -3.8626      1.00000
     26      -3.6605      1.00000
     27      -3.5719      1.00000
     28      -3.5381      1.00000
     29      -3.4412      1.00000
     30      -3.3151      1.00000
     31      -3.2980      1.00000
     32      -3.2386      1.00000
     33      -3.1477      1.00000
     34      -3.0050      1.00000
     35      -2.9753      1.00000
     36      -2.9261      1.00000
     37      -2.8967      1.00000
     38      -2.8632      1.00000
     39      -2.7730      1.00000
     40      -2.6065      1.00000
     41      -2.5355      1.00000
     42      -2.4355      1.00000
     43      -2.3953      1.00000
     44      -2.0860      1.00000
     45      -2.0386      1.00000
     46      -1.9874      1.00000
     47      -1.8035      1.00000
     48      -1.7814      1.00000
     49      -1.7150      1.00000
     50      -1.6694      1.00000
     51      -1.5821      1.00000
     52      -1.5246      1.00000
     53      -1.4946      1.00000
     54      -1.4015      1.00000
     55      -1.3805      1.00000
     56      -1.2289      1.00000
     57      -0.8545      1.00000
     58      -0.7851      1.00000
     59      -0.7662      1.00000
     60      -0.6742      1.00000
     61      -0.4793      1.00000
     62      -0.4000      1.00000
     63      -0.1559      1.00000
     64      -0.0746      0.99999
     65       0.0293      0.90826
     66       0.1626      0.00736
     67       0.2191      0.00003
     68       0.5522      0.00000
     69       1.5655      0.00000
     70       2.1215      0.00000
     71       2.1988      0.00000
     72       2.2426      0.00000
     73       3.0473      0.00000
     74       3.0651      0.00000
     75       4.5877      0.00000
     76       4.7230      0.00000
     77       4.8635      0.00000
     78       5.4784      0.00000
     79       6.3877      0.00000
     80       6.8959      0.00000
     81       7.3645      0.00000
     82       7.4697      0.00000
     83       7.5452      0.00000
     84       7.6203      0.00000
     85       7.9150      0.00000
     86       8.0276      0.00000
     87       8.0518      0.00000
     88       8.0922      0.00000
     89       8.3272      0.00000
     90       8.6330      0.00000
     91       9.2291      0.00000
     92       9.4797      0.00000
     93       9.4934      0.00000
     94       9.7037      0.00000
     95       9.7608      0.00000
     96       9.9328      0.00000
     97      10.0833      0.00000
     98      10.1440      0.00000
     99      10.5392      0.00000
    100      10.7452      0.00000
    101      11.0960      0.00000
    102      11.2493      0.00000
    103      11.5022      0.00000
    104      11.6035      0.00000
    105      11.9506      0.00000
    106      12.1791      0.00000
    107      12.3295      0.00000
    108      12.5943      0.00000
    109      12.6423      0.00000
    110      12.7801      0.00000
    111      12.8499      0.00000
    112      12.9238      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8318      1.00000
      2      -7.3894      1.00000
      3      -7.2857      1.00000
      4      -6.6691      1.00000
      5      -6.0392      1.00000
      6      -6.0109      1.00000
      7      -5.6289      1.00000
      8      -5.5471      1.00000
      9      -5.4755      1.00000
     10      -5.4477      1.00000
     11      -5.3087      1.00000
     12      -5.2592      1.00000
     13      -4.9743      1.00000
     14      -4.8949      1.00000
     15      -4.8358      1.00000
     16      -4.6762      1.00000
     17      -4.5902      1.00000
     18      -4.5543      1.00000
     19      -4.3665      1.00000
     20      -4.2859      1.00000
     21      -4.1196      1.00000
     22      -4.1063      1.00000
     23      -4.0864      1.00000
     24      -3.9964      1.00000
     25      -3.7928      1.00000
     26      -3.6551      1.00000
     27      -3.5995      1.00000
     28      -3.5253      1.00000
     29      -3.4260      1.00000
     30      -3.3063      1.00000
     31      -3.2934      1.00000
     32      -3.2405      1.00000
     33      -3.1448      1.00000
     34      -2.9984      1.00000
     35      -2.9697      1.00000
     36      -2.9253      1.00000
     37      -2.8981      1.00000
     38      -2.8608      1.00000
     39      -2.7517      1.00000
     40      -2.6035      1.00000
     41      -2.5501      1.00000
     42      -2.4808      1.00000
     43      -2.4365      1.00000
     44      -2.0831      1.00000
     45      -2.0419      1.00000
     46      -1.9845      1.00000
     47      -1.7992      1.00000
     48      -1.7770      1.00000
     49      -1.7052      1.00000
     50      -1.6719      1.00000
     51      -1.5805      1.00000
     52      -1.5307      1.00000
     53      -1.4889      1.00000
     54      -1.3997      1.00000
     55      -1.3845      1.00000
     56      -1.2264      1.00000
     57      -0.8570      1.00000
     58      -0.7747      1.00000
     59      -0.7666      1.00000
     60      -0.6739      1.00000
     61      -0.4848      1.00000
     62      -0.3930      1.00000
     63      -0.1597      1.00000
     64      -0.0767      0.99999
     65       0.0296      0.90703
     66       0.1694      0.00424
     67       0.2216      0.00002
     68       0.5328      0.00000
     69       1.5662      0.00000
     70       2.1206      0.00000
     71       2.1978      0.00000
     72       2.2366      0.00000
     73       3.0452      0.00000
     74       3.0702      0.00000
     75       4.5464      0.00000
     76       4.7454      0.00000
     77       4.8658      0.00000
     78       5.4991      0.00000
     79       6.4039      0.00000
     80       6.8938      0.00000
     81       7.3630      0.00000
     82       7.4813      0.00000
     83       7.5329      0.00000
     84       7.6267      0.00000
     85       7.9137      0.00000
     86       8.0257      0.00000
     87       8.0477      0.00000
     88       8.1146      0.00000
     89       8.3579      0.00000
     90       8.5620      0.00000
     91       9.1739      0.00000
     92       9.4529      0.00000
     93       9.5766      0.00000
     94       9.7150      0.00000
     95       9.7838      0.00000
     96       9.9671      0.00000
     97      10.0865      0.00000
     98      10.1075      0.00000
     99      10.5017      0.00000
    100      10.6980      0.00000
    101      11.0862      0.00000
    102      11.2391      0.00000
    103      11.4590      0.00000
    104      11.6826      0.00000
    105      11.9749      0.00000
    106      12.2115      0.00000
    107      12.3617      0.00000
    108      12.5546      0.00000
    109      12.7678      0.00000
    110      12.7854      0.00000
    111      12.8261      0.00000
    112      12.8845      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8320      1.00000
      2      -7.3897      1.00000
      3      -7.2806      1.00000
      4      -6.6719      1.00000
      5      -6.0469      1.00000
      6      -6.0051      1.00000
      7      -5.6458      1.00000
      8      -5.5619      1.00000
      9      -5.4700      1.00000
     10      -5.4519      1.00000
     11      -5.3195      1.00000
     12      -5.2286      1.00000
     13      -4.9590      1.00000
     14      -4.8911      1.00000
     15      -4.7981      1.00000
     16      -4.6843      1.00000
     17      -4.5913      1.00000
     18      -4.5495      1.00000
     19      -4.3618      1.00000
     20      -4.2041      1.00000
     21      -4.1692      1.00000
     22      -4.0988      1.00000
     23      -4.0738      1.00000
     24      -3.9452      1.00000
     25      -3.8965      1.00000
     26      -3.7260      1.00000
     27      -3.5627      1.00000
     28      -3.5078      1.00000
     29      -3.4288      1.00000
     30      -3.3063      1.00000
     31      -3.2958      1.00000
     32      -3.2383      1.00000
     33      -3.1390      1.00000
     34      -2.9962      1.00000
     35      -2.9756      1.00000
     36      -2.9415      1.00000
     37      -2.8985      1.00000
     38      -2.8685      1.00000
     39      -2.7409      1.00000
     40      -2.6088      1.00000
     41      -2.6000      1.00000
     42      -2.5067      1.00000
     43      -2.4322      1.00000
     44      -2.1525      1.00000
     45      -2.0571      1.00000
     46      -2.0104      1.00000
     47      -1.7932      1.00000
     48      -1.7752      1.00000
     49      -1.6990      1.00000
     50      -1.6826      1.00000
     51      -1.5766      1.00000
     52      -1.5240      1.00000
     53      -1.3962      1.00000
     54      -1.3889      1.00000
     55      -1.3770      1.00000
     56      -0.9876      1.00000
     57      -0.9789      1.00000
     58      -0.8298      1.00000
     59      -0.7626      1.00000
     60      -0.7575      1.00000
     61      -0.4477      1.00000
     62      -0.3164      1.00000
     63      -0.1555      1.00000
     64      -0.1123      1.00000
     65       0.0288      0.91076
     66       0.1709      0.00376
     67       0.2220      0.00002
     68       0.5376      0.00000
     69       1.5997      0.00000
     70       2.0983      0.00000
     71       2.1837      0.00000
     72       2.2126      0.00000
     73       3.0125      0.00000
     74       3.0786      0.00000
     75       4.5571      0.00000
     76       4.6671      0.00000
     77       4.8694      0.00000
     78       5.4705      0.00000
     79       6.4797      0.00000
     80       6.7923      0.00000
     81       7.4683      0.00000
     82       7.4907      0.00000
     83       7.5080      0.00000
     84       7.5471      0.00000
     85       7.8648      0.00000
     86       8.0202      0.00000
     87       8.0488      0.00000
     88       8.1090      0.00000
     89       8.3544      0.00000
     90       8.7126      0.00000
     91       9.2233      0.00000
     92       9.4295      0.00000
     93       9.6040      0.00000
     94       9.7802      0.00000
     95       9.8062      0.00000
     96       9.9146      0.00000
     97      10.0624      0.00000
     98      10.2626      0.00000
     99      10.5509      0.00000
    100      10.7457      0.00000
    101      11.2030      0.00000
    102      11.3423      0.00000
    103      11.4776      0.00000
    104      11.7193      0.00000
    105      11.9489      0.00000
    106      12.1564      0.00000
    107      12.4213      0.00000
    108      12.4996      0.00000
    109      12.6540      0.00000
    110      12.7834      0.00000
    111      12.8874      0.00000
    112      12.9094      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.690   0.005  -0.004  -0.007  -0.001  -6.787   0.005  -0.004
  0.005  -6.514   0.003  -0.002  -0.012   0.005  -6.616   0.003
 -0.004   0.003  -6.500   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.002   0.006  -6.515   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.689  -0.001  -0.012  -0.003
 -6.787   0.005  -0.004  -0.007  -0.001  -6.868   0.005  -0.004
  0.005  -6.616   0.003  -0.002  -0.012   0.005  -6.702   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.004   0.003  -6.689
 -0.007  -0.002   0.006  -6.617   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.786  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.769   0.006   0.001
  0.006  -6.500   0.003   0.001  -0.012   0.006  -6.602   0.003
  0.001   0.003  -6.478   0.006  -0.000   0.001   0.003  -6.581
 -0.005   0.001   0.006  -6.498   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.673   0.001  -0.012  -0.000
 -6.769   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.602   0.003   0.000  -0.012   0.005  -6.688   0.003
  0.001   0.003  -6.581   0.005  -0.000   0.001   0.003  -6.668
 -0.005   0.000   0.005  -6.601   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.770   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.020  -0.068  -0.180  -0.009  -1.707  -0.014   0.046   0.005   0.006  -0.006   0.000   0.001  -0.001  -0.057  -0.000
  0.020   4.630   0.069  -0.046  -0.208  -0.012  -2.693  -0.043   0.031   0.037   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.068   0.069   4.458   0.134  -0.041   0.049  -0.044  -2.917  -0.087   0.029   1.039  -0.174   0.005  -0.379   0.001   0.000
 -0.180  -0.046   0.134   4.583   0.015   0.019   0.031  -0.085  -2.661  -0.008   0.054  -0.021  -0.001  -0.009  -0.279   0.000
 -0.009  -0.208  -0.041   0.015   2.550   0.006   0.026   0.027  -0.011  -1.714  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.707  -0.012   0.049   0.019   0.006   2.467   0.008  -0.033   0.109  -0.004   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.014  -2.693  -0.044   0.031   0.026   0.008   2.643   0.028  -0.021   0.096  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.043  -2.917  -0.085   0.027  -0.033   0.028   3.154   0.056  -0.019  -0.831   0.082  -0.004   0.418  -0.001   0.000
  0.005   0.031  -0.087  -2.661  -0.011   0.109  -0.021   0.056   2.621   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.006   0.037   0.029  -0.008  -1.714  -0.004   0.096  -0.019   0.006   2.471   0.001   0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.039   0.054  -0.001   0.005  -0.015  -0.831  -0.029   0.001   2.415  -0.502   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008   0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.058  -0.001   0.264  -0.004   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.379  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.279   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.180   0.028   0.118   0.034   0.062  -0.114  -0.017  -0.072  -0.020  -0.042   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.005   0.034   0.005  -0.019  -0.032   0.003  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.118  -0.005   0.189  -0.011   0.070  -0.079   0.003  -0.111   0.007  -0.047   0.022   0.001  -0.002  -0.011  -0.004   0.000
  0.034   0.034  -0.011   0.094   0.028  -0.022  -0.022   0.007  -0.055  -0.019  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.005   0.070   0.028   0.109  -0.042  -0.003  -0.043  -0.017  -0.065   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.114  -0.019  -0.079  -0.022  -0.042   0.066   0.011   0.048   0.013   0.028  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.032   0.003  -0.022  -0.003   0.011   0.013  -0.002   0.014   0.001   0.002   0.001  -0.002  -0.001   0.000  -0.000
 -0.072   0.003  -0.111   0.007  -0.043   0.048  -0.002   0.059  -0.005   0.028  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.007  -0.055  -0.017   0.013   0.014  -0.005   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.042  -0.003  -0.047  -0.019  -0.065   0.028   0.001   0.028   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.002   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.011   0.004  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.159        -0.026
    CHARGE:  cpu time      0.4036: real time      0.4039
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7185: real time      2.7190
    STRESS:  cpu time      4.4768: real time      4.4774
    FORCOR:  cpu time      0.0610: real time      0.0610
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1073: real time      0.1073
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35509.11374 35430.45210-42176.19026    -0.68423     0.14744    18.59986
  Hartree 37515.16572 37500.21538-36774.29311    -0.01024     0.10344     1.56800
  E(xc)    -562.75115  -563.11599  -568.80718    -0.00864    -0.00664     0.09026
  Local  -75237.25202-75167.33870 76619.90781     0.38083    -0.36906   -14.45354
  n-local    19.16684    19.33448    18.72342    -0.03794    -0.01151    -0.34568
  augment   623.06842   624.74189   666.06955     0.08762     0.05772    -0.09734
  Kinetic  1842.98516  1865.59971  1953.04388     0.31754     0.10789    -5.21803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.38063   -18.98848     9.57677     0.04494     0.02929     0.14353
  in kB     -56.83717   -55.68710    28.08560     0.13180     0.08591     0.42094
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.398E-01 -.188E-02 0.187E+04   -.856E-01 -.143E-01 -.187E+04   0.300E-01 0.139E-01 -.119E+01   -.303E-02 -.225E-02 0.375E-02
   -.492E-01 -.139E-01 0.187E+04   0.863E-01 -.323E-01 -.187E+04   -.242E-01 0.322E-01 -.117E+01   0.304E-02 -.203E-02 0.372E-02
   -.214E-01 -.211E-01 0.187E+04   -.150E-01 0.731E-01 -.187E+04   0.238E-01 -.344E-01 -.124E+01   0.173E-03 0.387E-02 0.402E-02
   -.742E-02 0.152E-01 0.187E+04   0.148E-01 -.265E-01 -.187E+04   -.167E-02 0.782E-02 -.232E+01   -.194E-03 0.379E-03 0.673E-02
   -.221E+00 0.121E+01 0.116E+03   0.211E+00 -.159E+01 -.115E+03   0.198E-01 0.395E+00 0.964E+00   -.397E-03 -.139E-02 -.178E-01
   0.203E+00 -.475E+00 0.116E+03   -.193E+00 0.463E+00 -.116E+03   -.125E-01 0.279E-01 0.105E+01   0.949E-03 -.412E-03 -.183E-01
   -.162E+01 -.328E+00 0.116E+03   0.190E+01 0.515E+00 -.116E+03   -.289E+00 -.209E+00 0.866E+00   0.713E-03 0.114E-02 -.178E-01
   0.141E+01 -.430E+00 0.116E+03   -.175E+01 0.630E+00 -.116E+03   0.339E+00 -.213E+00 0.910E+00   -.757E-03 0.654E-03 -.169E-01
   -.635E+01 0.288E+00 -.148E+04   0.653E+01 -.280E+00 0.148E+04   -.235E+00 -.122E-01 -.232E+01   -.527E-02 0.888E-03 0.234E-02
   0.119E+01 -.152E+01 -.160E+04   -.135E+01 0.144E+01 0.160E+04   0.158E+00 0.100E+00 0.669E+00   -.255E-02 -.354E-02 0.251E-02
   -.113E+01 0.164E+01 -.161E+04   0.105E+01 -.167E+01 0.161E+04   0.101E+00 0.178E-01 0.986E+00   -.112E-01 0.562E-02 0.969E-02
   0.132E+01 -.175E+00 -.160E+04   -.127E+01 0.305E+00 0.160E+04   -.227E-01 -.122E+00 0.986E+00   -.787E-02 -.159E-02 0.134E-02
   0.486E+02 -.425E+00 -.139E+04   -.877E+02 0.720E+00 0.140E+04   0.392E+02 -.291E+00 -.978E+01   -.155E-01 -.690E-03 -.281E-01
   -.752E+02 0.477E+00 -.251E+03   0.826E+02 -.526E+00 0.254E+03   -.747E+01 0.472E-01 -.309E+01   0.156E-02 0.867E-05 -.431E-03
 -----------------------------------------------------------------------------------------------
   -.318E+02 0.239E+00 0.147E+02   0.000E+00 0.000E+00 0.682E-12   0.318E+02 -.240E+00 -.147E+02   -.403E-01 0.662E-03 -.652E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.018921     -0.004574     -0.948923
      4.15779      0.80017      8.00000         0.015840     -0.016007     -0.940341
      2.77186      3.20067      8.00000        -0.012551      0.021481     -0.993286
      5.54372      3.20067      8.00000         0.005502     -0.003141     -1.576058
      5.54372      1.60033     10.26321         0.009302      0.011353      1.193630
      2.77186      1.60033     10.26321        -0.001731      0.014848      1.040699
      6.92965      4.00083     10.26321        -0.005752     -0.020089      1.158709
      4.15779      4.00083     10.26321        -0.001787     -0.012443      1.183424
      0.01032      0.00106     12.73482        -0.060942     -0.003804     -0.005333
      5.54726      4.79886     12.66798        -0.004312      0.012197     -0.035535
      1.38815      2.40299     12.67681         0.005775     -0.008480     -0.061668
      4.16198      2.40105     12.67265         0.014948      0.006446     -0.024772
      5.40154      0.00514     14.71720         0.085968      0.003495      0.055679
      3.54489      4.80026     15.06940        -0.031339     -0.001281     -0.046225
 -----------------------------------------------------------------------------------
    total drift:                                0.000673      0.000060      0.002334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26356099 eV

  energy  without entropy=      -80.23867008  energy(sigma->0) =      -80.25111553
 d Force = 0.1537659E-03[-0.126E-04, 0.320E-03]  d Energy = 0.8688605E-04 0.669E-04
 d Force =-0.2445724E+02[-0.245E+02,-0.245E+02]  d Ewald  =-0.2445724E+02-0.334E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0366: real time      3.0371


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0013
    WAVPRE:  cpu time      0.3622: real time      0.3625
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3454: real time      0.3454
     LOOP+:  cpu time     55.2769: real time     55.2905


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      2.9031: real time      2.9039
     EDDAV:  cpu time      2.3128: real time      2.3131
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3560: real time      0.3562
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.7885: real time      5.7900

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2104538E-03  (-0.6337950E-02)
 number of electron     127.0000010 magnetization       1.1295662
 augmentation part       37.9341424 magnetization       0.5829076

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028174 electrons x Angstroem
 Tr[quadrupol]      -639.789466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000131 eV
 added-field ion interaction         -0.354417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69422E-02    rms(broyden)= 0.69288E-02
  rms(prec ) = 0.74018E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76811848
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.46178930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95876807
  PAW double counting   =     11042.05972132   -10735.81217170
  entropy T*S    EENTRO =        -0.02491861
  eigenvalues    EBANDS =      -440.76733100
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26377241 eV

  energy without entropy =      -80.23885380  energy(sigma->0) =      -80.25131310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1227: real time      0.1227
    SETDIJ:  cpu time      2.9280: real time      2.9285
     EDDAV:  cpu time      2.3881: real time      2.3886
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3606: real time      0.3608
    MIXING:  cpu time      0.1064: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.9065: real time      5.9078

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.6310476E-04  (-0.1172620E-03)
 number of electron     127.0000010 magnetization       1.1297889
 augmentation part       37.9358531 magnetization       0.5848547

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029789 electrons x Angstroem
 Tr[quadrupol]      -639.783199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000147 eV
 added-field ion interaction         -0.374734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55286E-02    rms(broyden)= 0.55260E-02
  rms(prec ) = 0.66420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6077
  0.6077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74778553
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.37995266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96500275
  PAW double counting   =     11042.27366987   -10736.02984321
  entropy T*S    EENTRO =        -0.02487462
  eigenvalues    EBANDS =      -440.83145349
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26383551 eV

  energy without entropy =      -80.23896089  energy(sigma->0) =      -80.25139820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1163: real time      0.1164
    SETDIJ:  cpu time      2.9116: real time      2.9124
     EDDAV:  cpu time      2.3473: real time      2.3479
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3332
    MIXING:  cpu time      0.1038: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time      5.8130: real time      5.8146

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4383079E-04  (-0.1993757E-04)
 number of electron     127.0000010 magnetization       1.1299997
 augmentation part       37.9357542 magnetization       0.5842590

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.027169 electrons x Angstroem
 Tr[quadrupol]      -639.784774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000122 eV
 added-field ion interaction         -0.341766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69398E-02    rms(broyden)= 0.69396E-02
  rms(prec ) = 0.94630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4849
  0.7431  0.2266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78077883
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.37760837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96390853
  PAW double counting   =     11042.49552541   -10736.25091184
  entropy T*S    EENTRO =        -0.02509966
  eigenvalues    EBANDS =      -440.86630257
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26387934 eV

  energy without entropy =      -80.23877968  energy(sigma->0) =      -80.25132951


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9057: real time      2.9062
     EDDAV:  cpu time      2.3026: real time      2.3031
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3337
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.7576: real time      5.7587

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.6494137E-04  (-0.8728571E-05)
 number of electron     127.0000010 magnetization       1.1307054
 augmentation part       37.9350557 magnetization       0.5848944

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028995 electrons x Angstroem
 Tr[quadrupol]      -639.785008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.364744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24957E-02    rms(broyden)= 0.24957E-02
  rms(prec ) = 0.28574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  1.3216  0.6875  0.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75778310
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.40642548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96375556
  PAW double counting   =     11042.64731193   -10736.40222527
  entropy T*S    EENTRO =        -0.02491233
  eigenvalues    EBANDS =      -440.81493224
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26381440 eV

  energy without entropy =      -80.23890207  energy(sigma->0) =      -80.25135824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9064: real time      2.9070
     EDDAV:  cpu time      2.3041: real time      2.3046
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3343: real time      0.3343
    MIXING:  cpu time      0.1058: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time      5.7620: real time      5.7632

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1065651E-05  (-0.2516537E-05)
 number of electron     127.0000010 magnetization       1.1311416
 augmentation part       37.9351140 magnetization       0.5856667

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028854 electrons x Angstroem
 Tr[quadrupol]      -639.783309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.362968 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21826E-02    rms(broyden)= 0.21825E-02
  rms(prec ) = 0.23076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  1.9779  0.7028  0.1874  0.3948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75956047
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.36406563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96416543
  PAW double counting   =     11042.94656433   -10736.70225179
  entropy T*S    EENTRO =        -0.02492631
  eigenvalues    EBANDS =      -440.85869231
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26381547 eV

  energy without entropy =      -80.23888916  energy(sigma->0) =      -80.25135231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1129
    SETDIJ:  cpu time      2.9067: real time      2.9077
     EDDAV:  cpu time      2.4015: real time      2.4019
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3517: real time      0.3518
    MIXING:  cpu time      0.1104: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time      5.8839: real time      5.8855

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.5132228E-05  (-0.9131102E-06)
 number of electron     127.0000010 magnetization       1.1314317
 augmentation part       37.9350715 magnetization       0.5857275

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028817 electrons x Angstroem
 Tr[quadrupol]      -639.783299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.362506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75621E-03    rms(broyden)= 0.75618E-03
  rms(prec ) = 0.78457E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8372
  2.1931  0.8441  0.6070  0.1879  0.3537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76002274
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.36412503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96423921
  PAW double counting   =     11043.12003925   -10736.87613915
  entropy T*S    EENTRO =        -0.02494176
  eigenvalues    EBANDS =      -440.85874617
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26382060 eV

  energy without entropy =      -80.23887883  energy(sigma->0) =      -80.25134972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9051: real time      2.9056
     EDDAV:  cpu time      1.9702: real time      1.9705
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.3468: real time      0.3468
    MIXING:  cpu time      0.1097: real time      0.1097
    --------------------------------------------
      LOOP:  cpu time      5.4434: real time      5.4443

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.7952309E-05  (-0.1091598E-06)
 number of electron     127.0000010 magnetization       1.1316334
 augmentation part       37.9350953 magnetization       0.5858497

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028787 electrons x Angstroem
 Tr[quadrupol]      -639.783157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000137 eV
 added-field ion interaction         -0.362121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40751E-03    rms(broyden)= 0.40751E-03
  rms(prec ) = 0.44257E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.2199  0.8468  0.1876  0.6488  0.5639  0.3591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76040824
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.35857649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96415515
  PAW double counting   =     11043.17962471   -10736.93588506
  entropy T*S    EENTRO =        -0.02494487
  eigenvalues    EBANDS =      -440.86444055
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26382855 eV

  energy without entropy =      -80.23888368  energy(sigma->0) =      -80.25135612


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1143
    SETDIJ:  cpu time      2.9168: real time      2.9171
     EDDAV:  cpu time      1.9196: real time      1.9201
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3424: real time      0.3425
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      5.4066: real time      5.4078

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.6283219E-05  (-0.3142582E-07)
 number of electron     127.0000010 magnetization       1.1319259
 augmentation part       37.9350935 magnetization       0.5861615

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028813 electrons x Angstroem
 Tr[quadrupol]      -639.783087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000137 eV
 added-field ion interaction         -0.362450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30326E-03    rms(broyden)= 0.30326E-03
  rms(prec ) = 0.32101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8384
  2.2889  1.0245  1.0245  0.6079  0.1876  0.3678  0.3678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76007953
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.35649524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96408101
  PAW double counting   =     11043.19532537   -10736.95162190
  entropy T*S    EENTRO =        -0.02494151
  eigenvalues    EBANDS =      -440.86609243
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26383483 eV

  energy without entropy =      -80.23889333  energy(sigma->0) =      -80.25136408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1150: real time      0.1151
    SETDIJ:  cpu time      2.9071: real time      2.9080
     EDDAV:  cpu time      1.9130: real time      1.9135
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3571: real time      0.3571
    MIXING:  cpu time      0.1107: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time      5.4036: real time      5.4052

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.9416486E-05  (-0.1505569E-07)
 number of electron     127.0000010 magnetization       1.1322440
 augmentation part       37.9350877 magnetization       0.5864110

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028852 electrons x Angstroem
 Tr[quadrupol]      -639.782974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.362937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18695E-03    rms(broyden)= 0.18695E-03
  rms(prec ) = 0.19409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9058
  2.4952  1.2915  1.2915  0.1876  0.6669  0.5791  0.3969  0.3380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75959208
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.35352009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96400833
  PAW double counting   =     11043.21504706   -10736.97137920
  entropy T*S    EENTRO =        -0.02494251
  eigenvalues    EBANDS =      -440.86848024
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26384425 eV

  energy without entropy =      -80.23890174  energy(sigma->0) =      -80.25137299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1179: real time      0.1180
    SETDIJ:  cpu time      2.9032: real time      2.9037
     EDDAV:  cpu time      1.8895: real time      1.8899
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3339
    MIXING:  cpu time      0.1125: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      5.3579: real time      5.3588

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.9382995E-05  (-0.6139558E-08)
 number of electron     127.0000010 magnetization       1.1324859
 augmentation part       37.9350949 magnetization       0.5866112

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028894 electrons x Angstroem
 Tr[quadrupol]      -639.782757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.363466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12915E-03    rms(broyden)= 0.12915E-03
  rms(prec ) = 0.14990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9076
  2.5620  1.6193  1.1761  0.7636  0.6608  0.1876  0.4732  0.3907  0.3349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75906235
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.34791697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96396860
  PAW double counting   =     11043.22861524   -10736.98496606
  entropy T*S    EENTRO =        -0.02494045
  eigenvalues    EBANDS =      -440.87350666
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26385363 eV

  energy without entropy =      -80.23891318  energy(sigma->0) =      -80.25138341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1109
    SETDIJ:  cpu time      2.9001: real time      2.9008
     EDDAV:  cpu time      1.9110: real time      1.9117
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3335
    MIXING:  cpu time      0.1146: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time      5.3705: real time      5.3724

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.6672868E-05  (-0.2668758E-08)
 number of electron     127.0000010 magnetization       1.1327219
 augmentation part       37.9350991 magnetization       0.5867937

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028908 electrons x Angstroem
 Tr[quadrupol]      -639.782590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.363645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96672E-04    rms(broyden)= 0.96671E-04
  rms(prec ) = 0.10260E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9307
  2.6350  1.9758  1.0577  1.0577  0.1876  0.6812  0.5422  0.4552  0.3767  0.3379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75888315
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.34349724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96392795
  PAW double counting   =     11043.23092290   -10736.98726028
  entropy T*S    EENTRO =        -0.02494333
  eigenvalues    EBANDS =      -440.87772379
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26386031 eV

  energy without entropy =      -80.23891698  energy(sigma->0) =      -80.25138864


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.9029: real time      2.9034
     EDDAV:  cpu time      1.8910: real time      1.8913
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3395: real time      0.3396
    MIXING:  cpu time      0.1160: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time      5.3607: real time      5.3617

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.5673690E-05  (-0.1582563E-08)
 number of electron     127.0000010 magnetization       1.1331228
 augmentation part       37.9351036 magnetization       0.5871816

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028921 electrons x Angstroem
 Tr[quadrupol]      -639.782422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.363816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79889E-04    rms(broyden)= 0.79889E-04
  rms(prec ) = 0.83220E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9958
  3.0555  2.1101  1.2384  1.2384  0.7693  0.7199  0.1876  0.5427  0.3949  0.3370
  0.3602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75871162
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.33921322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96389400
  PAW double counting   =     11043.23176074   -10736.98808284
  entropy T*S    EENTRO =        -0.02494364
  eigenvalues    EBANDS =      -440.88182296
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26386598 eV

  energy without entropy =      -80.23892234  energy(sigma->0) =      -80.25139416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      2.9064: real time      2.9068
     EDDAV:  cpu time      1.9338: real time      1.9341
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3551: real time      0.3552
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      5.4317: real time      5.4326

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.8483134E-05  (-0.2078071E-08)
 number of electron     127.0000010 magnetization       1.1334666
 augmentation part       37.9351070 magnetization       0.5874435

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028968 electrons x Angstroem
 Tr[quadrupol]      -639.782103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.364408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70372E-04    rms(broyden)= 0.70371E-04
  rms(prec ) = 0.73138E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1252
  4.4865  2.3400  1.6038  1.1778  0.8305  0.6594  0.6594  0.1876  0.4867  0.3862
  0.3524  0.3314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75811976
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.33195711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96386210
  PAW double counting   =     11043.23296016   -10736.98926302
  entropy T*S    EENTRO =        -0.02494521
  eigenvalues    EBANDS =      -440.88848147
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26387446 eV

  energy without entropy =      -80.23892925  energy(sigma->0) =      -80.25140186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      2.9225: real time      2.9230
     EDDAV:  cpu time      1.9339: real time      1.9345
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3421: real time      0.3422
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      5.4315: real time      5.4327

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5559305E-05  (-0.1995889E-08)
 number of electron     127.0000010 magnetization       1.1336547
 augmentation part       37.9351033 magnetization       0.5876125

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029002 electrons x Angstroem
 Tr[quadrupol]      -639.781875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.364834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40183E-04    rms(broyden)= 0.40182E-04
  rms(prec ) = 0.41955E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2137
  5.8548  2.5021  1.7002  1.1096  0.9135  0.8253  0.6689  0.1876  0.5562  0.4173
  0.3831  0.3381  0.3220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75769301
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.32718592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96383589
  PAW double counting   =     11043.23387260   -10736.99015915
  entropy T*S    EENTRO =        -0.02494445
  eigenvalues    EBANDS =      -440.89282232
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26388002 eV

  energy without entropy =      -80.23893558  energy(sigma->0) =      -80.25140780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1148: real time      0.1149
    SETDIJ:  cpu time      2.9167: real time      2.9174
     EDDAV:  cpu time      1.9001: real time      1.9005
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3738: real time      0.3739
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      5.4285: real time      5.4298

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2278102E-05  (-0.9816719E-09)
 number of electron     127.0000010 magnetization       1.1337846
 augmentation part       37.9351014 magnetization       0.5877008

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029032 electrons x Angstroem
 Tr[quadrupol]      -639.781734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000140 eV
 added-field ion interaction         -0.365204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35836E-04    rms(broyden)= 0.35836E-04
  rms(prec ) = 0.44969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2964
  7.2332  2.5526  1.6615  1.1255  1.0773  1.0773  0.1876  0.6742  0.6295  0.5049
  0.3914  0.3842  0.3365  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75732278
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.32473636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96382890
  PAW double counting   =     11043.23252609   -10736.98881007
  entropy T*S    EENTRO =        -0.02494501
  eigenvalues    EBANDS =      -440.89489895
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26388230 eV

  energy without entropy =      -80.23893729  energy(sigma->0) =      -80.25140979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1271
    SETDIJ:  cpu time      2.9099: real time      2.9106
     EDDAV:  cpu time      1.8753: real time      1.8756
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9131: real time      4.9142

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.9721916E-06  (-0.5011299E-09)
 number of electron     127.0000010 magnetization       1.1337846
 augmentation part       37.9351014 magnetization       0.5877008

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029044 electrons x Angstroem
 Tr[quadrupol]      -639.781643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000140 eV
 added-field ion interaction         -0.365363 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75716427
  Ewald energy   TEWEN  =     28765.79785749
  -Hartree energ DENC   =    -38243.32334466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96382249
  PAW double counting   =     11043.23278404   -10736.98907456
  entropy T*S    EENTRO =        -0.02494505
  eigenvalues    EBANDS =      -440.89612013
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26388327 eV

  energy without entropy =      -80.23893823  energy(sigma->0) =      -80.25141075


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7328       2 -73.7289       3 -73.7355       4 -73.7599       5 -74.1148
       6 -73.9358       7 -74.1103       8 -74.1111       9 -74.6295      10 -73.6184
      11 -73.6068      12 -73.6108      13 -75.1988      14 -39.0032
 
 
 
 E-fermi :   0.0743     XC(G=0):  -5.6320     alpha+bet : -5.6940

 val. band max:        0.0510916205   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0789147569   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0278231364
 Fermi energy:         0.0743213568

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8607      1.00000
      2      -9.1585      1.00000
      3      -7.5777      1.00000
      4      -7.0628      1.00000
      5      -6.8093      1.00000
      6      -6.5776      1.00000
      7      -6.5629      1.00000
      8      -6.4860      1.00000
      9      -6.3418      1.00000
     10      -6.3385      1.00000
     11      -6.2903      1.00000
     12      -5.9043      1.00000
     13      -5.8999      1.00000
     14      -5.8295      1.00000
     15      -5.7569      1.00000
     16      -5.7429      1.00000
     17      -5.6593      1.00000
     18      -4.6401      1.00000
     19      -4.5354      1.00000
     20      -4.1123      1.00000
     21      -3.9952      1.00000
     22      -3.9570      1.00000
     23      -3.8873      1.00000
     24      -3.7611      1.00000
     25      -3.6273      1.00000
     26      -3.6261      1.00000
     27      -3.5209      1.00000
     28      -3.3101      1.00000
     29      -3.3064      1.00000
     30      -3.1827      1.00000
     31      -3.1812      1.00000
     32      -2.9700      1.00000
     33      -2.9082      1.00000
     34      -2.8505      1.00000
     35      -2.8308      1.00000
     36      -2.4101      1.00000
     37      -2.2423      1.00000
     38      -2.2052      1.00000
     39      -1.8996      1.00000
     40      -1.5427      1.00000
     41      -1.4339      1.00000
     42      -1.3937      1.00000
     43      -1.3921      1.00000
     44      -1.3464      1.00000
     45      -1.3236      1.00000
     46      -1.3061      1.00000
     47      -0.9263      1.00000
     48      -0.7513      1.00000
     49      -0.6738      1.00000
     50      -0.6102      1.00000
     51      -0.3656      1.00000
     52      -0.3310      1.00000
     53      -0.2559      1.00000
     54      -0.1981      1.00000
     55      -0.1899      1.00000
     56      -0.1038      1.00000
     57      -0.1000      1.00000
     58       0.0461      0.78789
     59       0.0789      0.44831
     60       0.0795      0.44232
     61       0.2215      0.00002
     62       0.2714      0.00000
     63       0.2755      0.00000
     64       0.3936      0.00000
     65       0.3948      0.00000
     66       0.3955      0.00000
     67       0.4888      0.00000
     68       0.9935      0.00000
     69       1.1521      0.00000
     70       1.2846      0.00000
     71       1.6225      0.00000
     72       2.7185      0.00000
     73       2.7578      0.00000
     74       2.7853      0.00000
     75       2.7956      0.00000
     76       2.8178      0.00000
     77       2.8572      0.00000
     78       5.2463      0.00000
     79       5.6543      0.00000
     80       5.8547      0.00000
     81       5.8880      0.00000
     82       5.9498      0.00000
     83       6.0784      0.00000
     84       6.1104      0.00000
     85       6.4193      0.00000
     86       6.4474      0.00000
     87       6.8058      0.00000
     88       6.8543      0.00000
     89       7.7491      0.00000
     90       7.9632      0.00000
     91       8.5415      0.00000
     92       9.1780      0.00000
     93       9.4319      0.00000
     94       9.8169      0.00000
     95      10.1599      0.00000
     96      10.6106      0.00000
     97      10.7803      0.00000
     98      10.9018      0.00000
     99      11.0371      0.00000
    100      11.0519      0.00000
    101      11.0954      0.00000
    102      11.1427      0.00000
    103      11.2425      0.00000
    104      11.4976      0.00000
    105      11.9773      0.00000
    106      12.0465      0.00000
    107      12.1059      0.00000
    108      12.2305      0.00000
    109      12.4382      0.00000
    110      12.4714      0.00000
    111      12.5476      0.00000
    112      12.7666      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8593      1.00000
      2      -7.4043      1.00000
      3      -7.3076      1.00000
      4      -6.7036      1.00000
      5      -6.0675      1.00000
      6      -6.0043      1.00000
      7      -5.7024      1.00000
      8      -5.6358      1.00000
      9      -5.5124      1.00000
     10      -5.5091      1.00000
     11      -5.3518      1.00000
     12      -5.3131      1.00000
     13      -5.0427      1.00000
     14      -5.0027      1.00000
     15      -4.8098      1.00000
     16      -4.7062      1.00000
     17      -4.6312      1.00000
     18      -4.6116      1.00000
     19      -4.3838      1.00000
     20      -4.2974      1.00000
     21      -4.2140      1.00000
     22      -4.1638      1.00000
     23      -4.1312      1.00000
     24      -4.1016      1.00000
     25      -3.9315      1.00000
     26      -3.7126      1.00000
     27      -3.6070      1.00000
     28      -3.5874      1.00000
     29      -3.4816      1.00000
     30      -3.3654      1.00000
     31      -3.3310      1.00000
     32      -3.2924      1.00000
     33      -3.1763      1.00000
     34      -3.0484      1.00000
     35      -3.0120      1.00000
     36      -2.9702      1.00000
     37      -2.9340      1.00000
     38      -2.9014      1.00000
     39      -2.8229      1.00000
     40      -2.6526      1.00000
     41      -2.6071      1.00000
     42      -2.5153      1.00000
     43      -2.4254      1.00000
     44      -2.1710      1.00000
     45      -2.1493      1.00000
     46      -2.0678      1.00000
     47      -1.8452      1.00000
     48      -1.8301      1.00000
     49      -1.7445      1.00000
     50      -1.7298      1.00000
     51      -1.6225      1.00000
     52      -1.5808      1.00000
     53      -1.5303      1.00000
     54      -1.4538      1.00000
     55      -1.4463      1.00000
     56      -1.2906      1.00000
     57      -0.9124      1.00000
     58      -0.8748      1.00000
     59      -0.8135      1.00000
     60      -0.7351      1.00000
     61      -0.5283      1.00000
     62      -0.4642      1.00000
     63      -0.2103      1.00000
     64      -0.1309      1.00000
     65      -0.0408      0.99944
     66       0.0380      0.84805
     67       0.1270      0.06799
     68       0.4935      0.00000
     69       1.5144      0.00000
     70       2.0495      0.00000
     71       2.1346      0.00000
     72       2.1871      0.00000
     73       3.0179      0.00000
     74       3.0302      0.00000
     75       4.5653      0.00000
     76       4.6913      0.00000
     77       4.8253      0.00000
     78       5.4446      0.00000
     79       6.3680      0.00000
     80       6.8341      0.00000
     81       7.2872      0.00000
     82       7.4290      0.00000
     83       7.5081      0.00000
     84       7.5658      0.00000
     85       7.7937      0.00000
     86       7.8998      0.00000
     87       7.9937      0.00000
     88       8.0148      0.00000
     89       8.2931      0.00000
     90       8.5829      0.00000
     91       9.1786      0.00000
     92       9.4180      0.00000
     93       9.4594      0.00000
     94       9.6271      0.00000
     95       9.7058      0.00000
     96       9.8512      0.00000
     97       9.9864      0.00000
     98      10.0724      0.00000
     99      10.4980      0.00000
    100      10.6604      0.00000
    101      10.9471      0.00000
    102      11.0763      0.00000
    103      11.4538      0.00000
    104      11.5416      0.00000
    105      11.8713      0.00000
    106      12.1160      0.00000
    107      12.2611      0.00000
    108      12.5308      0.00000
    109      12.5630      0.00000
    110      12.6970      0.00000
    111      12.7877      0.00000
    112      12.8687      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8593      1.00000
      2      -7.4116      1.00000
      3      -7.3105      1.00000
      4      -6.6838      1.00000
      5      -6.0597      1.00000
      6      -6.0402      1.00000
      7      -5.6832      1.00000
      8      -5.6099      1.00000
      9      -5.5161      1.00000
     10      -5.4951      1.00000
     11      -5.3564      1.00000
     12      -5.3078      1.00000
     13      -5.0529      1.00000
     14      -5.0011      1.00000
     15      -4.8946      1.00000
     16      -4.7216      1.00000
     17      -4.6289      1.00000
     18      -4.5950      1.00000
     19      -4.4190      1.00000
     20      -4.3151      1.00000
     21      -4.1975      1.00000
     22      -4.1641      1.00000
     23      -4.1193      1.00000
     24      -4.0788      1.00000
     25      -3.8535      1.00000
     26      -3.7031      1.00000
     27      -3.6263      1.00000
     28      -3.5815      1.00000
     29      -3.4644      1.00000
     30      -3.3584      1.00000
     31      -3.3283      1.00000
     32      -3.2985      1.00000
     33      -3.1731      1.00000
     34      -3.0418      1.00000
     35      -3.0064      1.00000
     36      -2.9702      1.00000
     37      -2.9366      1.00000
     38      -2.8980      1.00000
     39      -2.8013      1.00000
     40      -2.6515      1.00000
     41      -2.6157      1.00000
     42      -2.5171      1.00000
     43      -2.5122      1.00000
     44      -2.1690      1.00000
     45      -2.1498      1.00000
     46      -2.0627      1.00000
     47      -1.8470      1.00000
     48      -1.8216      1.00000
     49      -1.7410      1.00000
     50      -1.7274      1.00000
     51      -1.6210      1.00000
     52      -1.5871      1.00000
     53      -1.5220      1.00000
     54      -1.4531      1.00000
     55      -1.4525      1.00000
     56      -1.2880      1.00000
     57      -0.9155      1.00000
     58      -0.8643      1.00000
     59      -0.8133      1.00000
     60      -0.7348      1.00000
     61      -0.5340      1.00000
     62      -0.4556      1.00000
     63      -0.2124      1.00000
     64      -0.1351      1.00000
     65      -0.0402      0.99940
     66       0.0426      0.81544
     67       0.1301      0.05724
     68       0.4780      0.00000
     69       1.5143      0.00000
     70       2.0487      0.00000
     71       2.1336      0.00000
     72       2.1816      0.00000
     73       3.0192      0.00000
     74       3.0318      0.00000
     75       4.5237      0.00000
     76       4.7130      0.00000
     77       4.8273      0.00000
     78       5.4677      0.00000
     79       6.3803      0.00000
     80       6.8340      0.00000
     81       7.2879      0.00000
     82       7.4395      0.00000
     83       7.4971      0.00000
     84       7.5696      0.00000
     85       7.7844      0.00000
     86       7.9311      0.00000
     87       7.9859      0.00000
     88       8.0091      0.00000
     89       8.3267      0.00000
     90       8.5201      0.00000
     91       9.1323      0.00000
     92       9.3910      0.00000
     93       9.5241      0.00000
     94       9.6477      0.00000
     95       9.7091      0.00000
     96       9.8857      0.00000
     97      10.0034      0.00000
     98      10.0362      0.00000
     99      10.4566      0.00000
    100      10.6319      0.00000
    101      10.9481      0.00000
    102      11.0582      0.00000
    103      11.3745      0.00000
    104      11.6145      0.00000
    105      11.9235      0.00000
    106      12.1494      0.00000
    107      12.3009      0.00000
    108      12.4857      0.00000
    109      12.6832      0.00000
    110      12.7065      0.00000
    111      12.7515      0.00000
    112      12.8372      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8595      1.00000
      2      -7.4117      1.00000
      3      -7.3049      1.00000
      4      -6.6870      1.00000
      5      -6.0679      1.00000
      6      -6.0329      1.00000
      7      -5.6960      1.00000
      8      -5.6262      1.00000
      9      -5.5140      1.00000
     10      -5.4965      1.00000
     11      -5.3664      1.00000
     12      -5.2777      1.00000
     13      -5.0445      1.00000
     14      -4.9965      1.00000
     15      -4.8550      1.00000
     16      -4.7280      1.00000
     17      -4.6334      1.00000
     18      -4.5886      1.00000
     19      -4.4069      1.00000
     20      -4.2532      1.00000
     21      -4.2267      1.00000
     22      -4.1668      1.00000
     23      -4.1120      1.00000
     24      -4.0140      1.00000
     25      -3.9498      1.00000
     26      -3.7848      1.00000
     27      -3.5922      1.00000
     28      -3.5648      1.00000
     29      -3.4642      1.00000
     30      -3.3603      1.00000
     31      -3.3266      1.00000
     32      -3.2946      1.00000
     33      -3.1671      1.00000
     34      -3.0408      1.00000
     35      -3.0165      1.00000
     36      -2.9853      1.00000
     37      -2.9368      1.00000
     38      -2.9053      1.00000
     39      -2.7918      1.00000
     40      -2.6477      1.00000
     41      -2.6456      1.00000
     42      -2.5601      1.00000
     43      -2.5129      1.00000
     44      -2.2115      1.00000
     45      -2.1597      1.00000
     46      -2.1357      1.00000
     47      -1.8453      1.00000
     48      -1.8105      1.00000
     49      -1.7501      1.00000
     50      -1.7261      1.00000
     51      -1.6156      1.00000
     52      -1.5807      1.00000
     53      -1.4542      1.00000
     54      -1.4500      1.00000
     55      -1.4131      1.00000
     56      -1.0518      1.00000
     57      -1.0419      1.00000
     58      -0.8964      1.00000
     59      -0.8426      1.00000
     60      -0.8064      1.00000
     61      -0.5016      1.00000
     62      -0.3677      1.00000
     63      -0.2110      1.00000
     64      -0.1723      1.00000
     65      -0.0419      0.99949
     66       0.0511      0.74442
     67       0.1300      0.05768
     68       0.4812      0.00000
     69       1.5493      0.00000
     70       2.0385      0.00000
     71       2.1184      0.00000
     72       2.1503      0.00000
     73       2.9883      0.00000
     74       3.0389      0.00000
     75       4.5318      0.00000
     76       4.6427      0.00000
     77       4.8299      0.00000
     78       5.4358      0.00000
     79       6.4515      0.00000
     80       6.7434      0.00000
     81       7.4075      0.00000
     82       7.4311      0.00000
     83       7.4604      0.00000
     84       7.5023      0.00000
     85       7.7204      0.00000
     86       7.9169      0.00000
     87       7.9938      0.00000
     88       8.0228      0.00000
     89       8.3217      0.00000
     90       8.6656      0.00000
     91       9.1613      0.00000
     92       9.3697      0.00000
     93       9.5568      0.00000
     94       9.6966      0.00000
     95       9.7679      0.00000
     96       9.7913      0.00000
     97       9.9838      0.00000
     98      10.2111      0.00000
     99      10.4904      0.00000
    100      10.6828      0.00000
    101      11.0161      0.00000
    102      11.1679      0.00000
    103      11.4447      0.00000
    104      11.6663      0.00000
    105      11.8819      0.00000
    106      12.0883      0.00000
    107      12.3790      0.00000
    108      12.4198      0.00000
    109      12.5921      0.00000
    110      12.6953      0.00000
    111      12.8206      0.00000
    112      12.8628      0.00000
 Fermi energy:         0.0743213568

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8476      1.00000
      2      -9.1424      1.00000
      3      -7.5705      1.00000
      4      -7.0178      1.00000
      5      -6.7793      1.00000
      6      -6.4983      1.00000
      7      -6.4738      1.00000
      8      -6.4171      1.00000
      9      -6.3093      1.00000
     10      -6.3062      1.00000
     11      -6.2533      1.00000
     12      -5.8867      1.00000
     13      -5.8828      1.00000
     14      -5.8127      1.00000
     15      -5.7004      1.00000
     16      -5.6860      1.00000
     17      -5.6026      1.00000
     18      -4.6158      1.00000
     19      -4.5152      1.00000
     20      -4.0888      1.00000
     21      -3.9461      1.00000
     22      -3.8951      1.00000
     23      -3.8201      1.00000
     24      -3.6868      1.00000
     25      -3.5055      1.00000
     26      -3.5049      1.00000
     27      -3.4582      1.00000
     28      -3.2571      1.00000
     29      -3.2517      1.00000
     30      -3.1580      1.00000
     31      -3.1565      1.00000
     32      -2.9458      1.00000
     33      -2.8421      1.00000
     34      -2.7804      1.00000
     35      -2.7771      1.00000
     36      -2.3742      1.00000
     37      -2.2190      1.00000
     38      -2.1804      1.00000
     39      -1.8279      1.00000
     40      -1.5116      1.00000
     41      -1.3878      1.00000
     42      -1.3249      1.00000
     43      -1.3227      1.00000
     44      -1.3024      1.00000
     45      -1.2686      1.00000
     46      -1.2322      1.00000
     47      -0.8831      1.00000
     48      -0.7209      1.00000
     49      -0.6451      1.00000
     50      -0.5643      1.00000
     51      -0.2975      1.00000
     52      -0.2660      1.00000
     53      -0.2024      1.00000
     54      -0.1496      1.00000
     55      -0.1412      1.00000
     56      -0.0404      0.99941
     57      -0.0372      0.99919
     58       0.2036      0.00013
     59       0.2167      0.00003
     60       0.2195      0.00002
     61       0.2714      0.00000
     62       0.3034      0.00000
     63       0.3073      0.00000
     64       0.4395      0.00000
     65       0.4737      0.00000
     66       0.4768      0.00000
     67       0.5092      0.00000
     68       1.0116      0.00000
     69       1.1596      0.00000
     70       1.2948      0.00000
     71       1.6385      0.00000
     72       2.7523      0.00000
     73       2.8017      0.00000
     74       2.8158      0.00000
     75       2.8381      0.00000
     76       2.8741      0.00000
     77       2.8991      0.00000
     78       5.2555      0.00000
     79       5.6584      0.00000
     80       5.8778      0.00000
     81       5.9156      0.00000
     82       6.0103      0.00000
     83       6.1055      0.00000
     84       6.1355      0.00000
     85       6.4452      0.00000
     86       6.4876      0.00000
     87       6.8545      0.00000
     88       6.9039      0.00000
     89       7.7804      0.00000
     90       7.9708      0.00000
     91       8.5633      0.00000
     92       9.1897      0.00000
     93       9.4443      0.00000
     94       9.8301      0.00000
     95      10.1858      0.00000
     96      10.6302      0.00000
     97      10.7981      0.00000
     98      10.9135      0.00000
     99      11.0456      0.00000
    100      11.0582      0.00000
    101      11.1018      0.00000
    102      11.1473      0.00000
    103      11.2550      0.00000
    104      11.5049      0.00000
    105      11.9861      0.00000
    106      12.0514      0.00000
    107      12.1112      0.00000
    108      12.2387      0.00000
    109      12.4443      0.00000
    110      12.4781      0.00000
    111      12.5568      0.00000
    112      12.7781      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8462      1.00000
      2      -7.3849      1.00000
      3      -7.2855      1.00000
      4      -6.6917      1.00000
      5      -6.0476      1.00000
      6      -5.9793      1.00000
      7      -5.6543      1.00000
      8      -5.5698      1.00000
      9      -5.4748      1.00000
     10      -5.4644      1.00000
     11      -5.3077      1.00000
     12      -5.2671      1.00000
     13      -4.9580      1.00000
     14      -4.8988      1.00000
     15      -4.7547      1.00000
     16      -4.6635      1.00000
     17      -4.5918      1.00000
     18      -4.5735      1.00000
     19      -4.3479      1.00000
     20      -4.2692      1.00000
     21      -4.1432      1.00000
     22      -4.1065      1.00000
     23      -4.0720      1.00000
     24      -4.0479      1.00000
     25      -3.8658      1.00000
     26      -3.6613      1.00000
     27      -3.5744      1.00000
     28      -3.5390      1.00000
     29      -3.4435      1.00000
     30      -3.3169      1.00000
     31      -3.3001      1.00000
     32      -3.2412      1.00000
     33      -3.1497      1.00000
     34      -3.0068      1.00000
     35      -2.9774      1.00000
     36      -2.9281      1.00000
     37      -2.8988      1.00000
     38      -2.8659      1.00000
     39      -2.7752      1.00000
     40      -2.6084      1.00000
     41      -2.5389      1.00000
     42      -2.4379      1.00000
     43      -2.3970      1.00000
     44      -2.0885      1.00000
     45      -2.0413      1.00000
     46      -1.9899      1.00000
     47      -1.8054      1.00000
     48      -1.7835      1.00000
     49      -1.7161      1.00000
     50      -1.6715      1.00000
     51      -1.5844      1.00000
     52      -1.5265      1.00000
     53      -1.4974      1.00000
     54      -1.4036      1.00000
     55      -1.3818      1.00000
     56      -1.2306      1.00000
     57      -0.8561      1.00000
     58      -0.7870      1.00000
     59      -0.7684      1.00000
     60      -0.6759      1.00000
     61      -0.4816      1.00000
     62      -0.4017      1.00000
     63      -0.1575      1.00000
     64      -0.0765      0.99999
     65       0.0278      0.90595
     66       0.1613      0.00696
     67       0.2173      0.00003
     68       0.5485      0.00000
     69       1.5644      0.00000
     70       2.1197      0.00000
     71       2.1966      0.00000
     72       2.2403      0.00000
     73       3.0450      0.00000
     74       3.0631      0.00000
     75       4.5871      0.00000
     76       4.7223      0.00000
     77       4.8623      0.00000
     78       5.4788      0.00000
     79       6.3791      0.00000
     80       6.8442      0.00000
     81       7.2914      0.00000
     82       7.4665      0.00000
     83       7.5408      0.00000
     84       7.5780      0.00000
     85       7.8065      0.00000
     86       7.9103      0.00000
     87       8.0102      0.00000
     88       8.0378      0.00000
     89       8.3171      0.00000
     90       8.6075      0.00000
     91       9.1909      0.00000
     92       9.4335      0.00000
     93       9.4749      0.00000
     94       9.6389      0.00000
     95       9.7221      0.00000
     96       9.8631      0.00000
     97       9.9985      0.00000
     98      10.0816      0.00000
     99      10.5071      0.00000
    100      10.6722      0.00000
    101      10.9566      0.00000
    102      11.0859      0.00000
    103      11.4650      0.00000
    104      11.5531      0.00000
    105      11.8829      0.00000
    106      12.1345      0.00000
    107      12.2789      0.00000
    108      12.5435      0.00000
    109      12.5762      0.00000
    110      12.7096      0.00000
    111      12.8055      0.00000
    112      12.8853      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8462      1.00000
      2      -7.3918      1.00000
      3      -7.2887      1.00000
      4      -6.6722      1.00000
      5      -6.0409      1.00000
      6      -6.0134      1.00000
      7      -5.6307      1.00000
      8      -5.5496      1.00000
      9      -5.4776      1.00000
     10      -5.4503      1.00000
     11      -5.3113      1.00000
     12      -5.2619      1.00000
     13      -4.9756      1.00000
     14      -4.8973      1.00000
     15      -4.8371      1.00000
     16      -4.6790      1.00000
     17      -4.5925      1.00000
     18      -4.5569      1.00000
     19      -4.3673      1.00000
     20      -4.2866      1.00000
     21      -4.1224      1.00000
     22      -4.1083      1.00000
     23      -4.0891      1.00000
     24      -3.9986      1.00000
     25      -3.7941      1.00000
     26      -3.6562      1.00000
     27      -3.5990      1.00000
     28      -3.5275      1.00000
     29      -3.4286      1.00000
     30      -3.3092      1.00000
     31      -3.2963      1.00000
     32      -3.2428      1.00000
     33      -3.1477      1.00000
     34      -3.0008      1.00000
     35      -2.9723      1.00000
     36      -2.9278      1.00000
     37      -2.9002      1.00000
     38      -2.8628      1.00000
     39      -2.7536      1.00000
     40      -2.6058      1.00000
     41      -2.5524      1.00000
     42      -2.4826      1.00000
     43      -2.4393      1.00000
     44      -2.0852      1.00000
     45      -2.0438      1.00000
     46      -1.9862      1.00000
     47      -1.8011      1.00000
     48      -1.7796      1.00000
     49      -1.7074      1.00000
     50      -1.6730      1.00000
     51      -1.5832      1.00000
     52      -1.5327      1.00000
     53      -1.4904      1.00000
     54      -1.4022      1.00000
     55      -1.3868      1.00000
     56      -1.2282      1.00000
     57      -0.8584      1.00000
     58      -0.7761      1.00000
     59      -0.7687      1.00000
     60      -0.6762      1.00000
     61      -0.4865      1.00000
     62      -0.3948      1.00000
     63      -0.1614      1.00000
     64      -0.0786      0.99999
     65       0.0281      0.90436
     66       0.1672      0.00430
     67       0.2199      0.00002
     68       0.5309      0.00000
     69       1.5649      0.00000
     70       2.1190      0.00000
     71       2.1957      0.00000
     72       2.2347      0.00000
     73       3.0429      0.00000
     74       3.0676      0.00000
     75       4.5465      0.00000
     76       4.7445      0.00000
     77       4.8641      0.00000
     78       5.4992      0.00000
     79       6.3940      0.00000
     80       6.8425      0.00000
     81       7.2944      0.00000
     82       7.4763      0.00000
     83       7.5311      0.00000
     84       7.5781      0.00000
     85       7.7981      0.00000
     86       7.9422      0.00000
     87       8.0024      0.00000
     88       8.0313      0.00000
     89       8.3511      0.00000
     90       8.5434      0.00000
     91       9.1482      0.00000
     92       9.4061      0.00000
     93       9.5391      0.00000
     94       9.6621      0.00000
     95       9.7224      0.00000
     96       9.8956      0.00000
     97      10.0148      0.00000
     98      10.0470      0.00000
     99      10.4659      0.00000
    100      10.6441      0.00000
    101      10.9592      0.00000
    102      11.0664      0.00000
    103      11.3829      0.00000
    104      11.6266      0.00000
    105      11.9392      0.00000
    106      12.1674      0.00000
    107      12.3150      0.00000
    108      12.4993      0.00000
    109      12.6961      0.00000
    110      12.7195      0.00000
    111      12.7673      0.00000
    112      12.8568      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8464      1.00000
      2      -7.3923      1.00000
      3      -7.2834      1.00000
      4      -6.6749      1.00000
      5      -6.0491      1.00000
      6      -6.0077      1.00000
      7      -5.6474      1.00000
      8      -5.5643      1.00000
      9      -5.4728      1.00000
     10      -5.4544      1.00000
     11      -5.3219      1.00000
     12      -5.2316      1.00000
     13      -4.9608      1.00000
     14      -4.8934      1.00000
     15      -4.7987      1.00000
     16      -4.6867      1.00000
     17      -4.5938      1.00000
     18      -4.5516      1.00000
     19      -4.3632      1.00000
     20      -4.2064      1.00000
     21      -4.1702      1.00000
     22      -4.1008      1.00000
     23      -4.0763      1.00000
     24      -3.9482      1.00000
     25      -3.8974      1.00000
     26      -3.7269      1.00000
     27      -3.5644      1.00000
     28      -3.5092      1.00000
     29      -3.4304      1.00000
     30      -3.3087      1.00000
     31      -3.2985      1.00000
     32      -3.2405      1.00000
     33      -3.1415      1.00000
     34      -2.9983      1.00000
     35      -2.9778      1.00000
     36      -2.9439      1.00000
     37      -2.9006      1.00000
     38      -2.8708      1.00000
     39      -2.7432      1.00000
     40      -2.6116      1.00000
     41      -2.6020      1.00000
     42      -2.5086      1.00000
     43      -2.4349      1.00000
     44      -2.1540      1.00000
     45      -2.0594      1.00000
     46      -2.0126      1.00000
     47      -1.7947      1.00000
     48      -1.7777      1.00000
     49      -1.7007      1.00000
     50      -1.6842      1.00000
     51      -1.5791      1.00000
     52      -1.5260      1.00000
     53      -1.3985      1.00000
     54      -1.3915      1.00000
     55      -1.3784      1.00000
     56      -0.9895      1.00000
     57      -0.9805      1.00000
     58      -0.8317      1.00000
     59      -0.7643      1.00000
     60      -0.7595      1.00000
     61      -0.4494      1.00000
     62      -0.3186      1.00000
     63      -0.1572      1.00000
     64      -0.1141      1.00000
     65       0.0273      0.90825
     66       0.1691      0.00367
     67       0.2202      0.00002
     68       0.5347      0.00000
     69       1.5986      0.00000
     70       2.0971      0.00000
     71       2.1818      0.00000
     72       2.2103      0.00000
     73       3.0101      0.00000
     74       3.0761      0.00000
     75       4.5588      0.00000
     76       4.6659      0.00000
     77       4.8676      0.00000
     78       5.4710      0.00000
     79       6.4651      0.00000
     80       6.7529      0.00000
     81       7.4170      0.00000
     82       7.4381      0.00000
     83       7.4950      0.00000
     84       7.5349      0.00000
     85       7.7332      0.00000
     86       7.9283      0.00000
     87       8.0117      0.00000
     88       8.0464      0.00000
     89       8.3458      0.00000
     90       8.6923      0.00000
     91       9.1713      0.00000
     92       9.3860      0.00000
     93       9.5748      0.00000
     94       9.7105      0.00000
     95       9.7777      0.00000
     96       9.8049      0.00000
     97       9.9954      0.00000
     98      10.2197      0.00000
     99      10.4999      0.00000
    100      10.6947      0.00000
    101      11.0246      0.00000
    102      11.1771      0.00000
    103      11.4561      0.00000
    104      11.6788      0.00000
    105      11.8942      0.00000
    106      12.1053      0.00000
    107      12.3947      0.00000
    108      12.4335      0.00000
    109      12.6080      0.00000
    110      12.7072      0.00000
    111      12.8364      0.00000
    112      12.8819      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.004
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.788   0.005  -0.004  -0.007  -0.001  -6.869   0.005  -0.004
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.004   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006  -0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.673   0.001  -0.012  -0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005  -0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.601   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.771   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.020  -0.067  -0.180  -0.008  -1.708  -0.014   0.045   0.005   0.005  -0.006   0.000   0.001  -0.001  -0.057  -0.000
  0.020   4.629   0.069  -0.046  -0.209  -0.012  -2.692  -0.043   0.031   0.037   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.067   0.069   4.459   0.134  -0.041   0.048  -0.045  -2.918  -0.087   0.028   1.040  -0.174   0.005  -0.379   0.001   0.000
 -0.180  -0.046   0.134   4.581   0.015   0.019   0.031  -0.085  -2.660  -0.009   0.054  -0.021  -0.001  -0.009  -0.279   0.000
 -0.008  -0.209  -0.041   0.015   2.549   0.005   0.026   0.027  -0.011  -1.714  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.708  -0.012   0.048   0.019   0.005   2.468   0.008  -0.033   0.109  -0.004   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.014  -2.692  -0.045   0.031   0.026   0.008   2.643   0.029  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.045  -0.043  -2.918  -0.085   0.027  -0.033   0.029   3.155   0.056  -0.019  -0.831   0.082  -0.003   0.418  -0.001   0.000
  0.005   0.031  -0.087  -2.660  -0.011   0.109  -0.021   0.056   2.621   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.037   0.028  -0.009  -1.714  -0.004   0.095  -0.019   0.006   2.471   0.001   0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.040   0.054  -0.001   0.005  -0.015  -0.831  -0.029   0.001   2.416  -0.502   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008   0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.379  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.279   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.181   0.028   0.118   0.034   0.062  -0.114  -0.017  -0.073  -0.020  -0.042   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.004   0.034   0.005  -0.019  -0.032   0.003  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.118  -0.004   0.189  -0.011   0.070  -0.080   0.003  -0.111   0.007  -0.047   0.022   0.001  -0.002  -0.011  -0.004   0.000
  0.034   0.034  -0.011   0.094   0.028  -0.022  -0.022   0.007  -0.055  -0.019  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.005   0.070   0.028   0.109  -0.042  -0.003  -0.043  -0.017  -0.065   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.114  -0.019  -0.080  -0.022  -0.042   0.066   0.011   0.048   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.032   0.003  -0.022  -0.003   0.011   0.013  -0.002   0.014   0.001   0.002   0.001  -0.001  -0.001   0.000  -0.000
 -0.073   0.003  -0.111   0.007  -0.043   0.048  -0.002   0.059  -0.004   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.007  -0.055  -0.017   0.013   0.014  -0.004   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.042  -0.003  -0.047  -0.019  -0.065   0.029   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.011   0.004  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.097        -0.096
    CHARGE:  cpu time      0.4044: real time      0.4044
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7194: real time      2.7206
    STRESS:  cpu time      4.4720: real time      4.4726
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1181: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35511.52982 35432.57412-42178.31966    -0.72049     0.13503    19.11064
  Hartree 37517.19384 37502.26661-36776.13886    -0.04067     0.09341     1.74491
  E(xc)    -562.76554  -563.13057  -568.81845    -0.00812    -0.00660     0.09168
  Local  -75241.58998-75171.56163 76623.91240     0.45651    -0.34561   -15.03990
  n-local    19.12121    19.32506    18.71015    -0.03111    -0.01081    -0.35336
  augment   623.08334   624.75872   666.05895     0.07899     0.05713    -0.11389
  Kinetic  1843.07792  1865.67549  1953.06546     0.30381     0.10616    -5.25341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.22672   -18.96953     9.59266     0.03891     0.02871     0.18667
  in kB     -56.38580   -55.63155    28.13219     0.11411     0.08421     0.54744
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.390E-01 -.505E-04 0.187E+04   -.880E-01 -.186E-01 -.187E+04   0.301E-01 0.140E-01 -.119E+01   -.335E-04 0.401E-04 0.875E-03
   -.483E-01 -.158E-01 0.187E+04   0.885E-01 -.322E-01 -.187E+04   -.243E-01 0.320E-01 -.117E+01   0.318E-04 -.469E-04 0.955E-03
   -.245E-01 -.207E-01 0.187E+04   -.113E-01 0.764E-01 -.187E+04   0.234E-01 -.343E-01 -.124E+01   -.763E-04 0.230E-04 0.901E-03
   -.198E-02 0.149E-01 0.187E+04   0.112E-01 -.257E-01 -.187E+04   -.306E-02 0.769E-02 -.232E+01   0.746E-04 -.147E-04 0.944E-03
   -.206E+00 0.127E+01 0.116E+03   0.195E+00 -.165E+01 -.115E+03   0.190E-01 0.394E+00 0.961E+00   0.397E-04 0.133E-04 0.153E-02
   0.174E+00 -.474E+00 0.116E+03   -.163E+00 0.461E+00 -.116E+03   -.117E-01 0.279E-01 0.105E+01   -.320E-04 0.230E-04 0.150E-02
   -.164E+01 -.358E+00 0.116E+03   0.193E+01 0.549E+00 -.116E+03   -.291E+00 -.209E+00 0.861E+00   -.700E-05 -.478E-04 0.153E-02
   0.146E+01 -.460E+00 0.116E+03   -.180E+01 0.659E+00 -.116E+03   0.336E+00 -.211E+00 0.911E+00   -.156E-04 0.118E-04 0.150E-02
   -.639E+01 0.332E+00 -.148E+04   0.657E+01 -.324E+00 0.148E+04   -.221E+00 -.113E-01 -.230E+01   0.160E-04 0.778E-05 0.565E-03
   0.138E+01 -.146E+01 -.160E+04   -.153E+01 0.138E+01 0.160E+04   0.150E+00 0.961E-01 0.672E+00   0.166E-04 -.290E-04 0.741E-03
   -.112E+01 0.168E+01 -.161E+04   0.102E+01 -.171E+01 0.160E+04   0.956E-01 0.173E-01 0.988E+00   -.470E-04 0.364E-04 0.790E-03
   0.136E+01 -.318E+00 -.160E+04   -.132E+01 0.446E+00 0.160E+04   -.303E-01 -.119E+00 0.989E+00   0.320E-05 -.987E-05 0.733E-03
   0.488E+02 -.433E+00 -.139E+04   -.881E+02 0.737E+00 0.140E+04   0.393E+02 -.300E+00 -.977E+01   -.332E-04 -.910E-05 0.117E-04
   -.756E+02 0.492E+00 -.251E+03   0.832E+02 -.543E+00 0.254E+03   -.756E+01 0.492E-01 -.312E+01   -.715E-05 0.290E-05 -.225E-04
 -----------------------------------------------------------------------------------------------
   -.318E+02 0.248E+00 0.147E+02   -.284E-13 -.455E-14 0.114E-12   0.318E+02 -.247E+00 -.147E+02   -.698E-04 0.864E-06 0.125E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.018875     -0.004588     -0.948173
      4.15779      0.80017      8.00000         0.015966     -0.016094     -0.939292
      2.77186      3.20067      8.00000        -0.012485      0.021436     -0.992182
      5.54372      3.20067      8.00000         0.006268     -0.003097     -1.575863
      5.54372      1.60033     10.26321         0.008333      0.010488      1.191140
      2.77186      1.60033     10.26321        -0.000966      0.014881      1.036124
      6.92965      4.00083     10.26321        -0.004870     -0.019104      1.157100
      4.15779      4.00083     10.26321        -0.002358     -0.012405      1.181084
      0.00887      0.00099     12.73483        -0.045397     -0.003027      0.012802
      5.54709      4.79914     12.66727        -0.008732      0.008521     -0.032017
      1.38814      2.40284     12.67554         0.001876     -0.007329     -0.054545
      4.16216      2.40116     12.67217         0.009365      0.008243     -0.022723
      5.40373      0.00524     14.71865        -0.063039      0.004273     -0.022389
      3.54441      4.80023     15.06842         0.114915     -0.002198      0.008934
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000073     -0.000068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26388327 eV

  energy  without entropy=      -80.23893823  energy(sigma->0) =      -80.25141075
 d Force = 0.2428911E-03[-0.571E-04, 0.543E-03]  d Energy = 0.3222862E-03-0.794E-04
 d Force =-0.2408710E+01[-0.241E+01,-0.241E+01]  d Ewald  =-0.2408708E+01-0.188E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0309: real time      3.0313


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000322  1 .order   -0.000243   -0.000543    0.000057
  (g-gl).g = 0.621E-04      g.g   = 0.683E-03  gl.gl    = 0.143E-02
 g(Force)  = 0.683E-03   g(Stress)= 0.000E+00 ortho     = 0.147E-04
 gamma     =   0.04352
 trial     =   0.79404
 opt step  =   0.75089  (harmonic =   0.71849) maximal distance =0.00207059
 next E    =   -80.263885   (d E  =  -0.00032)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3014: real time      0.3015
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3344: real time      0.3344
     LOOP+:  cpu time    103.0082: real time    103.0330


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0901
    SETDIJ:  cpu time      2.9085: real time      2.9088
     EDDAV:  cpu time      2.4331: real time      2.4335
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3334
    MIXING:  cpu time      0.1010: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      5.8666: real time      5.8676

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.3044690E-05  (-0.1877828E-04)
 number of electron     127.0000010 magnetization       1.1337995
 augmentation part       37.9351179 magnetization       0.5877940

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029048 electrons x Angstroem
 Tr[quadrupol]      -639.781098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000140 eV
 added-field ion interaction         -0.365419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37477E-03    rms(broyden)= 0.37403E-03
  rms(prec ) = 0.40010E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75710764
  Ewald energy   TEWEN  =     28765.66690990
  -Hartree energ DENC   =    -38243.20072462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96339588
  PAW double counting   =     11043.23278734   -10736.98908526
  entropy T*S    EENTRO =        -0.02494622
  eigenvalues    EBANDS =      -440.88730284
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26388535 eV

  energy without entropy =      -80.23893912  energy(sigma->0) =      -80.25141223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.9076: real time      2.9081
     EDDAV:  cpu time      2.1877: real time      2.1881
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1970: real time      5.1979

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8035568E-07  (-0.3384703E-06)
 number of electron     127.0000010 magnetization       1.1337995
 augmentation part       37.9351179 magnetization       0.5877940

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028969 electrons x Angstroem
 Tr[quadrupol]      -639.781467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000139 eV
 added-field ion interaction         -0.364421 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75810653
  Ewald energy   TEWEN  =     28765.66690990
  -Hartree energ DENC   =    -38243.20637856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96305107
  PAW double counting   =     11043.22220487   -10736.97830056
  entropy T*S    EENTRO =        -0.02494575
  eigenvalues    EBANDS =      -440.88250576
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26388543 eV

  energy without entropy =      -80.23893967  energy(sigma->0) =      -80.25141255


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7327       2 -73.7286       3 -73.7353       4 -73.7597       5 -74.1147
       6 -73.9357       7 -74.1101       8 -74.1110       9 -74.6296      10 -73.6183
      11 -73.6066      12 -73.6108      13 -75.1998      14 -39.0009
 
 
 
 E-fermi :   0.0745     XC(G=0):  -5.6305     alpha+bet : -5.6940

 val. band max:        0.0512212928   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0790683378   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0278470450
 Fermi energy:         0.0744536058

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8603      1.00000
      2      -9.1583      1.00000
      3      -7.5776      1.00000
      4      -7.0627      1.00000
      5      -6.8094      1.00000
      6      -6.5775      1.00000
      7      -6.5628      1.00000
      8      -6.4858      1.00000
      9      -6.3417      1.00000
     10      -6.3384      1.00000
     11      -6.2902      1.00000
     12      -5.9042      1.00000
     13      -5.8999      1.00000
     14      -5.8294      1.00000
     15      -5.7568      1.00000
     16      -5.7427      1.00000
     17      -5.6591      1.00000
     18      -4.6403      1.00000
     19      -4.5355      1.00000
     20      -4.1122      1.00000
     21      -3.9951      1.00000
     22      -3.9569      1.00000
     23      -3.8872      1.00000
     24      -3.7610      1.00000
     25      -3.6271      1.00000
     26      -3.6260      1.00000
     27      -3.5210      1.00000
     28      -3.3099      1.00000
     29      -3.3062      1.00000
     30      -3.1827      1.00000
     31      -3.1811      1.00000
     32      -2.9700      1.00000
     33      -2.9080      1.00000
     34      -2.8503      1.00000
     35      -2.8306      1.00000
     36      -2.4102      1.00000
     37      -2.2421      1.00000
     38      -2.2051      1.00000
     39      -1.8995      1.00000
     40      -1.5427      1.00000
     41      -1.4338      1.00000
     42      -1.3935      1.00000
     43      -1.3919      1.00000
     44      -1.3463      1.00000
     45      -1.3235      1.00000
     46      -1.3060      1.00000
     47      -0.9263      1.00000
     48      -0.7512      1.00000
     49      -0.6737      1.00000
     50      -0.6101      1.00000
     51      -0.3655      1.00000
     52      -0.3309      1.00000
     53      -0.2558      1.00000
     54      -0.1980      1.00000
     55      -0.1897      1.00000
     56      -0.1036      1.00000
     57      -0.0999      1.00000
     58       0.0462      0.78785
     59       0.0791      0.44808
     60       0.0796      0.44215
     61       0.2217      0.00002
     62       0.2714      0.00000
     63       0.2755      0.00000
     64       0.3938      0.00000
     65       0.3951      0.00000
     66       0.3957      0.00000
     67       0.4889      0.00000
     68       0.9936      0.00000
     69       1.1522      0.00000
     70       1.2847      0.00000
     71       1.6225      0.00000
     72       2.7185      0.00000
     73       2.7579      0.00000
     74       2.7854      0.00000
     75       2.7958      0.00000
     76       2.8179      0.00000
     77       2.8573      0.00000
     78       5.2508      0.00000
     79       5.6589      0.00000
     80       5.8548      0.00000
     81       5.8881      0.00000
     82       5.9500      0.00000
     83       6.0788      0.00000
     84       6.1106      0.00000
     85       6.4249      0.00000
     86       6.4574      0.00000
     87       6.8068      0.00000
     88       6.8544      0.00000
     89       7.7498      0.00000
     90       7.9770      0.00000
     91       8.5439      0.00000
     92       9.1782      0.00000
     93       9.4319      0.00000
     94       9.8167      0.00000
     95      10.1604      0.00000
     96      10.6107      0.00000
     97      10.7814      0.00000
     98      10.9035      0.00000
     99      11.0397      0.00000
    100      11.0531      0.00000
    101      11.0969      0.00000
    102      11.1439      0.00000
    103      11.2512      0.00000
    104      11.4985      0.00000
    105      11.9831      0.00000
    106      12.0548      0.00000
    107      12.1135      0.00000
    108      12.2399      0.00000
    109      12.4500      0.00000
    110      12.4830      0.00000
    111      12.5596      0.00000
    112      12.7817      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8589      1.00000
      2      -7.4041      1.00000
      3      -7.3074      1.00000
      4      -6.7038      1.00000
      5      -6.0674      1.00000
      6      -6.0042      1.00000
      7      -5.7023      1.00000
      8      -5.6357      1.00000
      9      -5.5122      1.00000
     10      -5.5089      1.00000
     11      -5.3517      1.00000
     12      -5.3129      1.00000
     13      -5.0425      1.00000
     14      -5.0025      1.00000
     15      -4.8097      1.00000
     16      -4.7061      1.00000
     17      -4.6311      1.00000
     18      -4.6115      1.00000
     19      -4.3838      1.00000
     20      -4.2974      1.00000
     21      -4.2139      1.00000
     22      -4.1637      1.00000
     23      -4.1310      1.00000
     24      -4.1015      1.00000
     25      -3.9313      1.00000
     26      -3.7125      1.00000
     27      -3.6070      1.00000
     28      -3.5873      1.00000
     29      -3.4816      1.00000
     30      -3.3653      1.00000
     31      -3.3309      1.00000
     32      -3.2922      1.00000
     33      -3.1761      1.00000
     34      -3.0482      1.00000
     35      -3.0119      1.00000
     36      -2.9700      1.00000
     37      -2.9338      1.00000
     38      -2.9012      1.00000
     39      -2.8228      1.00000
     40      -2.6525      1.00000
     41      -2.6069      1.00000
     42      -2.5151      1.00000
     43      -2.4255      1.00000
     44      -2.1708      1.00000
     45      -2.1491      1.00000
     46      -2.0677      1.00000
     47      -1.8451      1.00000
     48      -1.8300      1.00000
     49      -1.7444      1.00000
     50      -1.7297      1.00000
     51      -1.6223      1.00000
     52      -1.5807      1.00000
     53      -1.5303      1.00000
     54      -1.4536      1.00000
     55      -1.4463      1.00000
     56      -1.2906      1.00000
     57      -0.9123      1.00000
     58      -0.8746      1.00000
     59      -0.8133      1.00000
     60      -0.7350      1.00000
     61      -0.5283      1.00000
     62      -0.4641      1.00000
     63      -0.2101      1.00000
     64      -0.1308      1.00000
     65      -0.0407      0.99944
     66       0.0381      0.84824
     67       0.1271      0.06806
     68       0.4936      0.00000
     69       1.5145      0.00000
     70       2.0496      0.00000
     71       2.1347      0.00000
     72       2.1872      0.00000
     73       3.0180      0.00000
     74       3.0303      0.00000
     75       4.5653      0.00000
     76       4.6913      0.00000
     77       4.8254      0.00000
     78       5.4445      0.00000
     79       6.3687      0.00000
     80       6.8388      0.00000
     81       7.2940      0.00000
     82       7.4291      0.00000
     83       7.5083      0.00000
     84       7.5681      0.00000
     85       7.8061      0.00000
     86       7.9172      0.00000
     87       7.9959      0.00000
     88       8.0164      0.00000
     89       8.2940      0.00000
     90       8.5850      0.00000
     91       9.1835      0.00000
     92       9.4235      0.00000
     93       9.4607      0.00000
     94       9.6334      0.00000
     95       9.7093      0.00000
     96       9.8578      0.00000
     97       9.9912      0.00000
     98      10.0781      0.00000
     99      10.4998      0.00000
    100      10.6676      0.00000
    101      10.9613      0.00000
    102      11.0929      0.00000
    103      11.4579      0.00000
    104      11.5457      0.00000
    105      11.8758      0.00000
    106      12.1194      0.00000
    107      12.2667      0.00000
    108      12.5359      0.00000
    109      12.5678      0.00000
    110      12.7028      0.00000
    111      12.7924      0.00000
    112      12.8721      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8589      1.00000
      2      -7.4115      1.00000
      3      -7.3103      1.00000
      4      -6.6840      1.00000
      5      -6.0596      1.00000
      6      -6.0401      1.00000
      7      -5.6831      1.00000
      8      -5.6098      1.00000
      9      -5.5160      1.00000
     10      -5.4949      1.00000
     11      -5.3562      1.00000
     12      -5.3077      1.00000
     13      -5.0528      1.00000
     14      -5.0009      1.00000
     15      -4.8946      1.00000
     16      -4.7214      1.00000
     17      -4.6288      1.00000
     18      -4.5949      1.00000
     19      -4.4190      1.00000
     20      -4.3151      1.00000
     21      -4.1974      1.00000
     22      -4.1640      1.00000
     23      -4.1191      1.00000
     24      -4.0787      1.00000
     25      -3.8535      1.00000
     26      -3.7031      1.00000
     27      -3.6265      1.00000
     28      -3.5814      1.00000
     29      -3.4643      1.00000
     30      -3.3582      1.00000
     31      -3.3281      1.00000
     32      -3.2983      1.00000
     33      -3.1730      1.00000
     34      -3.0416      1.00000
     35      -3.0062      1.00000
     36      -2.9700      1.00000
     37      -2.9365      1.00000
     38      -2.8979      1.00000
     39      -2.8012      1.00000
     40      -2.6513      1.00000
     41      -2.6156      1.00000
     42      -2.5169      1.00000
     43      -2.5122      1.00000
     44      -2.1689      1.00000
     45      -2.1497      1.00000
     46      -2.0627      1.00000
     47      -1.8469      1.00000
     48      -1.8215      1.00000
     49      -1.7410      1.00000
     50      -1.7274      1.00000
     51      -1.6209      1.00000
     52      -1.5870      1.00000
     53      -1.5220      1.00000
     54      -1.4529      1.00000
     55      -1.4524      1.00000
     56      -1.2879      1.00000
     57      -0.9154      1.00000
     58      -0.8642      1.00000
     59      -0.8131      1.00000
     60      -0.7347      1.00000
     61      -0.5340      1.00000
     62      -0.4555      1.00000
     63      -0.2123      1.00000
     64      -0.1350      1.00000
     65      -0.0401      0.99940
     66       0.0427      0.81514
     67       0.1302      0.05735
     68       0.4780      0.00000
     69       1.5144      0.00000
     70       2.0487      0.00000
     71       2.1338      0.00000
     72       2.1816      0.00000
     73       3.0193      0.00000
     74       3.0319      0.00000
     75       4.5236      0.00000
     76       4.7130      0.00000
     77       4.8274      0.00000
     78       5.4676      0.00000
     79       6.3811      0.00000
     80       6.8386      0.00000
     81       7.2942      0.00000
     82       7.4398      0.00000
     83       7.4972      0.00000
     84       7.5726      0.00000
     85       7.7976      0.00000
     86       7.9486      0.00000
     87       7.9882      0.00000
     88       8.0101      0.00000
     89       8.3273      0.00000
     90       8.5215      0.00000
     91       9.1357      0.00000
     92       9.3961      0.00000
     93       9.5290      0.00000
     94       9.6529      0.00000
     95       9.7138      0.00000
     96       9.8928      0.00000
     97      10.0082      0.00000
     98      10.0401      0.00000
     99      10.4593      0.00000
    100      10.6368      0.00000
    101      10.9603      0.00000
    102      11.0772      0.00000
    103      11.3820      0.00000
    104      11.6188      0.00000
    105      11.9251      0.00000
    106      12.1522      0.00000
    107      12.3067      0.00000
    108      12.4902      0.00000
    109      12.6897      0.00000
    110      12.7105      0.00000
    111      12.7586      0.00000
    112      12.8394      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8591      1.00000
      2      -7.4116      1.00000
      3      -7.3047      1.00000
      4      -6.6872      1.00000
      5      -6.0678      1.00000
      6      -6.0327      1.00000
      7      -5.6959      1.00000
      8      -5.6261      1.00000
      9      -5.5138      1.00000
     10      -5.4964      1.00000
     11      -5.3663      1.00000
     12      -5.2775      1.00000
     13      -5.0444      1.00000
     14      -4.9963      1.00000
     15      -4.8550      1.00000
     16      -4.7279      1.00000
     17      -4.6333      1.00000
     18      -4.5886      1.00000
     19      -4.4069      1.00000
     20      -4.2531      1.00000
     21      -4.2267      1.00000
     22      -4.1667      1.00000
     23      -4.1118      1.00000
     24      -4.0139      1.00000
     25      -3.9499      1.00000
     26      -3.7848      1.00000
     27      -3.5922      1.00000
     28      -3.5648      1.00000
     29      -3.4643      1.00000
     30      -3.3602      1.00000
     31      -3.3265      1.00000
     32      -3.2945      1.00000
     33      -3.1670      1.00000
     34      -3.0406      1.00000
     35      -3.0163      1.00000
     36      -2.9851      1.00000
     37      -2.9366      1.00000
     38      -2.9052      1.00000
     39      -2.7916      1.00000
     40      -2.6476      1.00000
     41      -2.6454      1.00000
     42      -2.5601      1.00000
     43      -2.5127      1.00000
     44      -2.2114      1.00000
     45      -2.1595      1.00000
     46      -2.1355      1.00000
     47      -1.8452      1.00000
     48      -1.8104      1.00000
     49      -1.7501      1.00000
     50      -1.7260      1.00000
     51      -1.6154      1.00000
     52      -1.5806      1.00000
     53      -1.4541      1.00000
     54      -1.4498      1.00000
     55      -1.4131      1.00000
     56      -1.0518      1.00000
     57      -1.0419      1.00000
     58      -0.8963      1.00000
     59      -0.8425      1.00000
     60      -0.8063      1.00000
     61      -0.5015      1.00000
     62      -0.3677      1.00000
     63      -0.2109      1.00000
     64      -0.1722      1.00000
     65      -0.0418      0.99949
     66       0.0512      0.74444
     67       0.1301      0.05775
     68       0.4812      0.00000
     69       1.5493      0.00000
     70       2.0386      0.00000
     71       2.1185      0.00000
     72       2.1505      0.00000
     73       2.9885      0.00000
     74       3.0390      0.00000
     75       4.5317      0.00000
     76       4.6427      0.00000
     77       4.8300      0.00000
     78       5.4357      0.00000
     79       6.4527      0.00000
     80       6.7470      0.00000
     81       7.4124      0.00000
     82       7.4349      0.00000
     83       7.4615      0.00000
     84       7.5033      0.00000
     85       7.7324      0.00000
     86       7.9363      0.00000
     87       7.9948      0.00000
     88       8.0230      0.00000
     89       8.3225      0.00000
     90       8.6669      0.00000
     91       9.1689      0.00000
     92       9.3741      0.00000
     93       9.5588      0.00000
     94       9.7008      0.00000
     95       9.7718      0.00000
     96       9.8022      0.00000
     97       9.9877      0.00000
     98      10.2147      0.00000
     99      10.4944      0.00000
    100      10.6867      0.00000
    101      11.0359      0.00000
    102      11.1851      0.00000
    103      11.4464      0.00000
    104      11.6688      0.00000
    105      11.8845      0.00000
    106      12.0911      0.00000
    107      12.3822      0.00000
    108      12.4284      0.00000
    109      12.5950      0.00000
    110      12.7018      0.00000
    111      12.8274      0.00000
    112      12.8641      0.00000
 Fermi energy:         0.0744536058

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8472      1.00000
      2      -9.1422      1.00000
      3      -7.5704      1.00000
      4      -7.0176      1.00000
      5      -6.7794      1.00000
      6      -6.4981      1.00000
      7      -6.4736      1.00000
      8      -6.4169      1.00000
      9      -6.3091      1.00000
     10      -6.3061      1.00000
     11      -6.2532      1.00000
     12      -5.8867      1.00000
     13      -5.8828      1.00000
     14      -5.8126      1.00000
     15      -5.7002      1.00000
     16      -5.6859      1.00000
     17      -5.6024      1.00000
     18      -4.6160      1.00000
     19      -4.5153      1.00000
     20      -4.0886      1.00000
     21      -3.9459      1.00000
     22      -3.8949      1.00000
     23      -3.8199      1.00000
     24      -3.6868      1.00000
     25      -3.5053      1.00000
     26      -3.5047      1.00000
     27      -3.4583      1.00000
     28      -3.2569      1.00000
     29      -3.2515      1.00000
     30      -3.1579      1.00000
     31      -3.1563      1.00000
     32      -2.9458      1.00000
     33      -2.8419      1.00000
     34      -2.7803      1.00000
     35      -2.7769      1.00000
     36      -2.3743      1.00000
     37      -2.2188      1.00000
     38      -2.1803      1.00000
     39      -1.8278      1.00000
     40      -1.5115      1.00000
     41      -1.3877      1.00000
     42      -1.3247      1.00000
     43      -1.3225      1.00000
     44      -1.3023      1.00000
     45      -1.2684      1.00000
     46      -1.2321      1.00000
     47      -0.8831      1.00000
     48      -0.7208      1.00000
     49      -0.6451      1.00000
     50      -0.5642      1.00000
     51      -0.2974      1.00000
     52      -0.2659      1.00000
     53      -0.2023      1.00000
     54      -0.1496      1.00000
     55      -0.1410      1.00000
     56      -0.0403      0.99941
     57      -0.0371      0.99919
     58       0.2038      0.00013
     59       0.2168      0.00003
     60       0.2196      0.00002
     61       0.2716      0.00000
     62       0.3035      0.00000
     63       0.3074      0.00000
     64       0.4397      0.00000
     65       0.4739      0.00000
     66       0.4770      0.00000
     67       0.5093      0.00000
     68       1.0117      0.00000
     69       1.1597      0.00000
     70       1.2949      0.00000
     71       1.6385      0.00000
     72       2.7523      0.00000
     73       2.8018      0.00000
     74       2.8159      0.00000
     75       2.8383      0.00000
     76       2.8742      0.00000
     77       2.8992      0.00000
     78       5.2520      0.00000
     79       5.6569      0.00000
     80       5.8774      0.00000
     81       5.9156      0.00000
     82       6.0105      0.00000
     83       6.1053      0.00000
     84       6.1356      0.00000
     85       6.4377      0.00000
     86       6.4865      0.00000
     87       6.8542      0.00000
     88       6.9039      0.00000
     89       7.7798      0.00000
     90       7.9646      0.00000
     91       8.5603      0.00000
     92       9.1887      0.00000
     93       9.4443      0.00000
     94       9.8294      0.00000
     95      10.1854      0.00000
     96      10.6299      0.00000
     97      10.7971      0.00000
     98      10.9120      0.00000
     99      11.0448      0.00000
    100      11.0579      0.00000
    101      11.1014      0.00000
    102      11.1461      0.00000
    103      11.2503      0.00000
    104      11.5025      0.00000
    105      11.9830      0.00000
    106      12.0471      0.00000
    107      12.1068      0.00000
    108      12.2301      0.00000
    109      12.4394      0.00000
    110      12.4717      0.00000
    111      12.5494      0.00000
    112      12.7682      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8458      1.00000
      2      -7.3847      1.00000
      3      -7.2854      1.00000
      4      -6.6919      1.00000
      5      -6.0475      1.00000
      6      -5.9792      1.00000
      7      -5.6542      1.00000
      8      -5.5697      1.00000
      9      -5.4746      1.00000
     10      -5.4642      1.00000
     11      -5.3076      1.00000
     12      -5.2670      1.00000
     13      -4.9579      1.00000
     14      -4.8987      1.00000
     15      -4.7546      1.00000
     16      -4.6633      1.00000
     17      -4.5916      1.00000
     18      -4.5735      1.00000
     19      -4.3480      1.00000
     20      -4.2692      1.00000
     21      -4.1431      1.00000
     22      -4.1064      1.00000
     23      -4.0719      1.00000
     24      -4.0478      1.00000
     25      -3.8656      1.00000
     26      -3.6613      1.00000
     27      -3.5743      1.00000
     28      -3.5389      1.00000
     29      -3.4434      1.00000
     30      -3.3168      1.00000
     31      -3.3000      1.00000
     32      -3.2410      1.00000
     33      -3.1496      1.00000
     34      -3.0067      1.00000
     35      -2.9772      1.00000
     36      -2.9279      1.00000
     37      -2.8987      1.00000
     38      -2.8657      1.00000
     39      -2.7751      1.00000
     40      -2.6083      1.00000
     41      -2.5387      1.00000
     42      -2.4377      1.00000
     43      -2.3970      1.00000
     44      -2.0884      1.00000
     45      -2.0411      1.00000
     46      -1.9897      1.00000
     47      -1.8054      1.00000
     48      -1.7834      1.00000
     49      -1.7161      1.00000
     50      -1.6713      1.00000
     51      -1.5843      1.00000
     52      -1.5264      1.00000
     53      -1.4973      1.00000
     54      -1.4034      1.00000
     55      -1.3817      1.00000
     56      -1.2305      1.00000
     57      -0.8560      1.00000
     58      -0.7869      1.00000
     59      -0.7682      1.00000
     60      -0.6758      1.00000
     61      -0.4816      1.00000
     62      -0.4016      1.00000
     63      -0.1574      1.00000
     64      -0.0764      0.99999
     65       0.0279      0.90609
     66       0.1614      0.00697
     67       0.2174      0.00003
     68       0.5486      0.00000
     69       1.5644      0.00000
     70       2.1198      0.00000
     71       2.1968      0.00000
     72       2.2404      0.00000
     73       3.0451      0.00000
     74       3.0632      0.00000
     75       4.5871      0.00000
     76       4.7223      0.00000
     77       4.8623      0.00000
     78       5.4786      0.00000
     79       6.3775      0.00000
     80       6.8416      0.00000
     81       7.2895      0.00000
     82       7.4663      0.00000
     83       7.5407      0.00000
     84       7.5750      0.00000
     85       7.7979      0.00000
     86       7.9027      0.00000
     87       8.0096      0.00000
     88       8.0375      0.00000
     89       8.3169      0.00000
     90       8.6060      0.00000
     91       9.1881      0.00000
     92       9.4313      0.00000
     93       9.4737      0.00000
     94       9.6358      0.00000
     95       9.7206      0.00000
     96       9.8590      0.00000
     97       9.9938      0.00000
     98      10.0781      0.00000
     99      10.5050      0.00000
    100      10.6698      0.00000
    101      10.9479      0.00000
    102      11.0774      0.00000
    103      11.4632      0.00000
    104      11.5515      0.00000
    105      11.8798      0.00000
    106      12.1322      0.00000
    107      12.2760      0.00000
    108      12.5407      0.00000
    109      12.5726      0.00000
    110      12.7055      0.00000
    111      12.8031      0.00000
    112      12.8839      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8458      1.00000
      2      -7.3917      1.00000
      3      -7.2885      1.00000
      4      -6.6724      1.00000
      5      -6.0408      1.00000
      6      -6.0133      1.00000
      7      -5.6306      1.00000
      8      -5.5494      1.00000
      9      -5.4774      1.00000
     10      -5.4501      1.00000
     11      -5.3111      1.00000
     12      -5.2618      1.00000
     13      -4.9756      1.00000
     14      -4.8971      1.00000
     15      -4.8371      1.00000
     16      -4.6788      1.00000
     17      -4.5924      1.00000
     18      -4.5567      1.00000
     19      -4.3673      1.00000
     20      -4.2866      1.00000
     21      -4.1222      1.00000
     22      -4.1082      1.00000
     23      -4.0890      1.00000
     24      -3.9984      1.00000
     25      -3.7941      1.00000
     26      -3.6562      1.00000
     27      -3.5991      1.00000
     28      -3.5273      1.00000
     29      -3.4286      1.00000
     30      -3.3090      1.00000
     31      -3.2961      1.00000
     32      -3.2426      1.00000
     33      -3.1476      1.00000
     34      -3.0006      1.00000
     35      -2.9722      1.00000
     36      -2.9276      1.00000
     37      -2.9001      1.00000
     38      -2.8627      1.00000
     39      -2.7534      1.00000
     40      -2.6057      1.00000
     41      -2.5523      1.00000
     42      -2.4826      1.00000
     43      -2.4391      1.00000
     44      -2.0851      1.00000
     45      -2.0437      1.00000
     46      -1.9861      1.00000
     47      -1.8010      1.00000
     48      -1.7795      1.00000
     49      -1.7074      1.00000
     50      -1.6729      1.00000
     51      -1.5830      1.00000
     52      -1.5326      1.00000
     53      -1.4904      1.00000
     54      -1.4020      1.00000
     55      -1.3867      1.00000
     56      -1.2281      1.00000
     57      -0.8584      1.00000
     58      -0.7760      1.00000
     59      -0.7686      1.00000
     60      -0.6761      1.00000
     61      -0.4865      1.00000
     62      -0.3947      1.00000
     63      -0.1613      1.00000
     64      -0.0785      0.99999
     65       0.0282      0.90440
     66       0.1674      0.00429
     67       0.2200      0.00002
     68       0.5309      0.00000
     69       1.5649      0.00000
     70       2.1190      0.00000
     71       2.1958      0.00000
     72       2.2348      0.00000
     73       3.0430      0.00000
     74       3.0678      0.00000
     75       4.5464      0.00000
     76       4.7446      0.00000
     77       4.8642      0.00000
     78       5.4991      0.00000
     79       6.3924      0.00000
     80       6.8398      0.00000
     81       7.2929      0.00000
     82       7.4762      0.00000
     83       7.5311      0.00000
     84       7.5748      0.00000
     85       7.7890      0.00000
     86       7.9346      0.00000
     87       8.0018      0.00000
     88       8.0311      0.00000
     89       8.3511      0.00000
     90       8.5419      0.00000
     91       9.1462      0.00000
     92       9.4038      0.00000
     93       9.5369      0.00000
     94       9.6594      0.00000
     95       9.7201      0.00000
     96       9.8913      0.00000
     97      10.0103      0.00000
     98      10.0446      0.00000
     99      10.4638      0.00000
    100      10.6425      0.00000
    101      10.9497      0.00000
    102      11.0580      0.00000
    103      11.3805      0.00000
    104      11.6245      0.00000
    105      11.9368      0.00000
    106      12.1655      0.00000
    107      12.3120      0.00000
    108      12.4966      0.00000
    109      12.6920      0.00000
    110      12.7158      0.00000
    111      12.7644      0.00000
    112      12.8556      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8460      1.00000
      2      -7.3921      1.00000
      3      -7.2832      1.00000
      4      -6.6750      1.00000
      5      -6.0490      1.00000
      6      -6.0076      1.00000
      7      -5.6473      1.00000
      8      -5.5641      1.00000
      9      -5.4726      1.00000
     10      -5.4542      1.00000
     11      -5.3218      1.00000
     12      -5.2315      1.00000
     13      -4.9607      1.00000
     14      -4.8933      1.00000
     15      -4.7987      1.00000
     16      -4.6865      1.00000
     17      -4.5937      1.00000
     18      -4.5515      1.00000
     19      -4.3632      1.00000
     20      -4.2063      1.00000
     21      -4.1702      1.00000
     22      -4.1007      1.00000
     23      -4.0762      1.00000
     24      -3.9480      1.00000
     25      -3.8974      1.00000
     26      -3.7269      1.00000
     27      -3.5644      1.00000
     28      -3.5091      1.00000
     29      -3.4304      1.00000
     30      -3.3086      1.00000
     31      -3.2984      1.00000
     32      -3.2403      1.00000
     33      -3.1414      1.00000
     34      -2.9981      1.00000
     35      -2.9777      1.00000
     36      -2.9438      1.00000
     37      -2.9005      1.00000
     38      -2.8707      1.00000
     39      -2.7430      1.00000
     40      -2.6116      1.00000
     41      -2.6019      1.00000
     42      -2.5086      1.00000
     43      -2.4347      1.00000
     44      -2.1540      1.00000
     45      -2.0593      1.00000
     46      -2.0125      1.00000
     47      -1.7946      1.00000
     48      -1.7776      1.00000
     49      -1.7007      1.00000
     50      -1.6841      1.00000
     51      -1.5790      1.00000
     52      -1.5259      1.00000
     53      -1.3983      1.00000
     54      -1.3913      1.00000
     55      -1.3783      1.00000
     56      -0.9895      1.00000
     57      -0.9805      1.00000
     58      -0.8316      1.00000
     59      -0.7642      1.00000
     60      -0.7594      1.00000
     61      -0.4493      1.00000
     62      -0.3186      1.00000
     63      -0.1571      1.00000
     64      -0.1140      1.00000
     65       0.0274      0.90834
     66       0.1692      0.00368
     67       0.2203      0.00002
     68       0.5348      0.00000
     69       1.5986      0.00000
     70       2.0971      0.00000
     71       2.1820      0.00000
     72       2.2104      0.00000
     73       3.0102      0.00000
     74       3.0762      0.00000
     75       4.5586      0.00000
     76       4.6659      0.00000
     77       4.8677      0.00000
     78       5.4709      0.00000
     79       6.4635      0.00000
     80       6.7507      0.00000
     81       7.4153      0.00000
     82       7.4360      0.00000
     83       7.4948      0.00000
     84       7.5349      0.00000
     85       7.7231      0.00000
     86       7.9202      0.00000
     87       8.0116      0.00000
     88       8.0464      0.00000
     89       8.3457      0.00000
     90       8.6910      0.00000
     91       9.1684      0.00000
     92       9.3841      0.00000
     93       9.5729      0.00000
     94       9.7077      0.00000
     95       9.7739      0.00000
     96       9.8010      0.00000
     97       9.9919      0.00000
     98      10.2169      0.00000
     99      10.4967      0.00000
    100      10.6929      0.00000
    101      11.0158      0.00000
    102      11.1686      0.00000
    103      11.4553      0.00000
    104      11.6765      0.00000
    105      11.8908      0.00000
    106      12.1035      0.00000
    107      12.3928      0.00000
    108      12.4288      0.00000
    109      12.6057      0.00000
    110      12.7029      0.00000
    111      12.8333      0.00000
    112      12.8815      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.004
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.788   0.005  -0.004  -0.007  -0.001  -6.869   0.005  -0.004
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.004   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006  -0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.673   0.001  -0.012  -0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005  -0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.601   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.771   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.020  -0.067  -0.180  -0.008  -1.708  -0.014   0.045   0.005   0.005  -0.006   0.000   0.001  -0.001  -0.057  -0.000
  0.020   4.629   0.069  -0.046  -0.209  -0.012  -2.692  -0.043   0.031   0.037   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.067   0.069   4.458   0.134  -0.041   0.048  -0.045  -2.918  -0.087   0.028   1.040  -0.174   0.005  -0.379   0.001   0.000
 -0.180  -0.046   0.134   4.581   0.015   0.019   0.031  -0.085  -2.660  -0.009   0.054  -0.021  -0.001  -0.009  -0.279   0.000
 -0.008  -0.209  -0.041   0.015   2.549   0.005   0.026   0.027  -0.011  -1.714  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.708  -0.012   0.048   0.019   0.005   2.467   0.008  -0.033   0.109  -0.004   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.014  -2.692  -0.045   0.031   0.026   0.008   2.643   0.029  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.045  -0.043  -2.918  -0.085   0.027  -0.033   0.029   3.154   0.056  -0.019  -0.831   0.082  -0.003   0.418  -0.001   0.000
  0.005   0.031  -0.087  -2.660  -0.011   0.109  -0.021   0.056   2.621   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.037   0.028  -0.009  -1.714  -0.004   0.095  -0.019   0.006   2.471   0.001   0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.040   0.054  -0.001   0.005  -0.015  -0.831  -0.029   0.001   2.416  -0.502   0.000   0.191  -0.000   0.000
  0.000  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008   0.000  -0.502   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.379  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.279   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.181   0.028   0.118   0.034   0.062  -0.114  -0.017  -0.073  -0.020  -0.042   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.004   0.034   0.005  -0.019  -0.032   0.003  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.118  -0.004   0.189  -0.011   0.070  -0.080   0.003  -0.111   0.007  -0.047   0.022   0.001  -0.002  -0.011  -0.004   0.000
  0.034   0.034  -0.011   0.094   0.028  -0.022  -0.022   0.007  -0.055  -0.019  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.005   0.070   0.028   0.109  -0.042  -0.003  -0.043  -0.017  -0.065   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.114  -0.019  -0.080  -0.022  -0.042   0.066   0.011   0.048   0.013   0.028  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.032   0.003  -0.022  -0.003   0.011   0.013  -0.002   0.014   0.001   0.002   0.001  -0.001  -0.001   0.000  -0.000
 -0.073   0.003  -0.111   0.007  -0.043   0.048  -0.002   0.059  -0.004   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.007  -0.055  -0.017   0.013   0.014  -0.004   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.042  -0.003  -0.047  -0.019  -0.065   0.028   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.011   0.004  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.092        -0.098
    CHARGE:  cpu time      0.3782: real time      0.3782
    FORLOC:  cpu time      0.0134: real time      0.0135
    FORNL :  cpu time      2.7388: real time      2.7391
    STRESS:  cpu time      4.4740: real time      4.4751
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1204: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35511.39839 35432.45878-42178.20383    -0.71851     0.13570    19.08291
  Hartree 37517.05217 37502.12408-36776.00248    -0.03913     0.09392     1.73511
  E(xc)    -562.76485  -563.12989  -568.81789    -0.00817    -0.00660     0.09159
  Local  -75241.32219-75171.30051 76623.65451     0.45199    -0.34681   -15.00791
  n-local    19.12313    19.32471    18.70991    -0.03145    -0.01082    -0.35277
  augment   623.08156   624.75687   666.05821     0.07955     0.05714    -0.11302
  Kinetic  1843.07375  1865.67195  1953.06537     0.30476     0.10622    -5.25159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.23539   -18.97134     9.58646     0.03904     0.02875     0.18431
  in kB     -56.41122   -55.63685    28.11400     0.11449     0.08431     0.54052
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.387E-01 -.315E-03 0.187E+04   -.878E-01 -.183E-01 -.187E+04   0.301E-01 0.140E-01 -.119E+01   0.144E-03 0.860E-04 -.588E-02
   -.480E-01 -.157E-01 0.187E+04   0.884E-01 -.322E-01 -.187E+04   -.243E-01 0.320E-01 -.117E+01   -.166E-03 -.199E-03 -.579E-02
   -.241E-01 -.205E-01 0.187E+04   -.115E-01 0.763E-01 -.187E+04   0.234E-01 -.343E-01 -.124E+01   -.256E-03 -.341E-04 -.569E-02
   -.252E-02 0.148E-01 0.187E+04   0.114E-01 -.257E-01 -.187E+04   -.296E-02 0.769E-02 -.232E+01   0.285E-03 0.143E-03 -.589E-02
   -.207E+00 0.127E+01 0.116E+03   0.196E+00 -.165E+01 -.115E+03   0.191E-01 0.394E+00 0.962E+00   -.562E-04 -.211E-03 -.164E-01
   0.176E+00 -.475E+00 0.116E+03   -.165E+00 0.461E+00 -.116E+03   -.117E-01 0.279E-01 0.105E+01   0.492E-04 -.184E-04 -.164E-01
   -.164E+01 -.357E+00 0.116E+03   0.193E+01 0.547E+00 -.116E+03   -.291E+00 -.209E+00 0.861E+00   0.171E-03 0.146E-03 -.164E-01
   0.146E+01 -.458E+00 0.116E+03   -.180E+01 0.657E+00 -.116E+03   0.336E+00 -.211E+00 0.911E+00   -.149E-03 0.760E-04 -.163E-01
   -.639E+01 0.330E+00 -.148E+04   0.657E+01 -.322E+00 0.148E+04   -.224E+00 -.114E-01 -.230E+01   0.305E-02 -.426E-04 -.151E-01
   0.137E+01 -.147E+01 -.160E+04   -.152E+01 0.138E+01 0.160E+04   0.151E+00 0.968E-01 0.670E+00   -.152E-03 -.225E-03 -.115E-01
   -.112E+01 0.168E+01 -.161E+04   0.103E+01 -.171E+01 0.160E+04   0.958E-01 0.171E-01 0.985E+00   0.173E-03 0.606E-04 -.102E-01
   0.136E+01 -.311E+00 -.160E+04   -.132E+01 0.438E+00 0.160E+04   -.295E-01 -.119E+00 0.987E+00   -.366E-03 0.146E-03 -.117E-01
   0.487E+02 -.433E+00 -.139E+04   -.881E+02 0.736E+00 0.140E+04   0.393E+02 -.300E+00 -.977E+01   0.587E-02 0.113E-03 0.534E-02
   -.755E+02 0.491E+00 -.251E+03   0.832E+02 -.542E+00 0.254E+03   -.756E+01 0.491E-01 -.312E+01   0.810E-03 0.224E-04 0.643E-03
 -----------------------------------------------------------------------------------------------
   -.318E+02 0.247E+00 0.148E+02   0.142E-13 0.123E-13 0.341E-12   0.318E+02 -.247E+00 -.147E+02   0.941E-02 0.632E-04 -.131E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.018731     -0.004593     -0.948034
      4.15779      0.80017      8.00000         0.016119     -0.016095     -0.939067
      2.77186      3.20067      8.00000        -0.012335      0.021438     -0.992020
      5.54372      3.20067      8.00000         0.006380     -0.003093     -1.575608
      5.54372      1.60033     10.26321         0.008555      0.010521      1.191419
      2.77186      1.60033     10.26321        -0.000858      0.014874      1.036489
      6.92965      4.00083     10.26321        -0.004737     -0.019159      1.157335
      4.15779      4.00083     10.26321        -0.002182     -0.012400      1.181364
      0.00895      0.00099     12.73483        -0.047234     -0.003119      0.011666
      5.54710      4.79912     12.66731        -0.008457      0.008917     -0.032548
      1.38814      2.40285     12.67561         0.002208     -0.007479     -0.055607
      4.16215      2.40115     12.67220         0.009981      0.008228     -0.023050
      5.40361      0.00524     14.71857        -0.055431      0.004104     -0.018327
      3.54443      4.80023     15.06847         0.106723     -0.002143      0.005987
 -----------------------------------------------------------------------------------
    total drift:                               -0.002093      0.000075     -0.002756


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26388543 eV

  energy  without entropy=      -80.23893967  energy(sigma->0) =      -80.25141255
 d Force = 0.2175753E-05[ 0.125E-05, 0.310E-05]  d Energy = 0.2152854E-05 0.229E-07
 d Force = 0.1309476E+00[ 0.131E+00, 0.131E+00]  d Ewald  = 0.1309476E+00 0.379E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0582: real time      3.0587


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3441: real time      0.3441
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3342: real time      0.3343
     LOOP+:  cpu time     25.6243: real time     25.6305


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.9034: real time      2.9036
     EDDAV:  cpu time      2.3469: real time      2.3473
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3352: real time      0.3353
    MIXING:  cpu time      0.1012: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time      5.7973: real time      5.7981

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2153113E-03  (-0.2983443E-02)
 number of electron     127.0000010 magnetization       1.1341895
 augmentation part       37.9347565 magnetization       0.5866693

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029101 electrons x Angstroem
 Tr[quadrupol]      -639.794867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000140 eV
 added-field ion interaction         -0.365865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33502E-02    rms(broyden)= 0.33470E-02
  rms(prec ) = 0.34823E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75666161
  Ewald energy   TEWEN  =     28769.10997218
  -Hartree energ DENC   =    -38246.64009591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96598293
  PAW double counting   =     11043.20784048   -10736.96398715
  entropy T*S    EENTRO =        -0.02496467
  eigenvalues    EBANDS =      -440.89348295
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26410066 eV

  energy without entropy =      -80.23913598  energy(sigma->0) =      -80.25161832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1138: real time      0.1140
    SETDIJ:  cpu time      2.9041: real time      2.9046
     EDDAV:  cpu time      2.3754: real time      2.3757
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3325
    MIXING:  cpu time      0.1024: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time      5.8288: real time      5.8300

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3964164E-04  (-0.4083439E-04)
 number of electron     127.0000010 magnetization       1.1341571
 augmentation part       37.9349495 magnetization       0.5886312

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028435 electrons x Angstroem
 Tr[quadrupol]      -639.795337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000134 eV
 added-field ion interaction         -0.357488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41649E-02    rms(broyden)= 0.41646E-02
  rms(prec ) = 0.50620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  0.4075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76504448
  Ewald energy   TEWEN  =     28769.10997218
  -Hartree energ DENC   =    -38246.63645074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96564300
  PAW double counting   =     11043.43161385   -10737.18972845
  entropy T*S    EENTRO =        -0.02498373
  eigenvalues    EBANDS =      -440.90322371
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26414030 eV

  energy without entropy =      -80.23915657  energy(sigma->0) =      -80.25164843


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9028: real time      2.9033
     EDDAV:  cpu time      2.3681: real time      2.3685
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3325
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.8195: real time      5.8205

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.6064765E-05  (-0.5308174E-05)
 number of electron     127.0000010 magnetization       1.1342634
 augmentation part       37.9347587 magnetization       0.5872307

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029675 electrons x Angstroem
 Tr[quadrupol]      -639.794135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000146 eV
 added-field ion interaction         -0.373082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25823E-02    rms(broyden)= 0.25822E-02
  rms(prec ) = 0.34564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4374
  0.6007  0.2740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74943843
  Ewald energy   TEWEN  =     28769.10997218
  -Hartree energ DENC   =    -38246.61819556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96575274
  PAW double counting   =     11043.46458138   -10737.22280853
  entropy T*S    EENTRO =        -0.02493406
  eigenvalues    EBANDS =      -440.90591366
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26413423 eV

  energy without entropy =      -80.23920018  energy(sigma->0) =      -80.25166720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9036: real time      2.9042
     EDDAV:  cpu time      2.3295: real time      2.3305
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3349: real time      0.3350
    MIXING:  cpu time      0.1043: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.7841: real time      5.7859

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8360759E-05  (-0.1763753E-05)
 number of electron     127.0000010 magnetization       1.1345955
 augmentation part       37.9350522 magnetization       0.5872642

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028850 electrons x Angstroem
 Tr[quadrupol]      -639.793368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.362711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24391E-02    rms(broyden)= 0.24390E-02
  rms(prec ) = 0.27898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  1.4416  0.3495  0.1772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75981822
  Ewald energy   TEWEN  =     28769.10997218
  -Hartree energ DENC   =    -38246.58451930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96566940
  PAW double counting   =     11043.50944506   -10737.26811189
  entropy T*S    EENTRO =        -0.02502011
  eigenvalues    EBANDS =      -440.94935227
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26412587 eV

  energy without entropy =      -80.23910577  energy(sigma->0) =      -80.25161582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.9096: real time      2.9103
     EDDAV:  cpu time      2.4277: real time      2.4282
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3540: real time      0.3542
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.9075: real time      5.9089

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1155262E-04  (-0.1059531E-05)
 number of electron     127.0000010 magnetization       1.1348422
 augmentation part       37.9349471 magnetization       0.5881873

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029134 electrons x Angstroem
 Tr[quadrupol]      -639.793112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000141 eV
 added-field ion interaction         -0.366277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88111E-03    rms(broyden)= 0.88110E-03
  rms(prec ) = 0.93363E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8384
  2.1826  0.6588  0.3252  0.1870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75624945
  Ewald energy   TEWEN  =     28769.10997218
  -Hartree energ DENC   =    -38246.57986808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96563659
  PAW double counting   =     11043.63933995   -10737.39863950
  entropy T*S    EENTRO =        -0.02495791
  eigenvalues    EBANDS =      -440.94981984
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26411432 eV

  energy without entropy =      -80.23915641  energy(sigma->0) =      -80.25163537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1192: real time      0.1193
    SETDIJ:  cpu time      2.9020: real time      2.9026
     EDDAV:  cpu time      2.2600: real time      2.2602
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3346: real time      0.3346
    MIXING:  cpu time      0.1068: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time      5.7234: real time      5.7243

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2132241E-05  (-0.2835705E-06)
 number of electron     127.0000010 magnetization       1.1349497
 augmentation part       37.9349469 magnetization       0.5879708

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029212 electrons x Angstroem
 Tr[quadrupol]      -639.792730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000141 eV
 added-field ion interaction         -0.367254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69653E-03    rms(broyden)= 0.69652E-03
  rms(prec ) = 0.73380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.3284  0.8143  0.1864  0.3554  0.3554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75527125
  Ewald energy   TEWEN  =     28769.10997218
  -Hartree energ DENC   =    -38246.57468853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96577337
  PAW double counting   =     11043.72724153   -10737.48715774
  entropy T*S    EENTRO =        -0.02498824
  eigenvalues    EBANDS =      -440.95350885
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26411219 eV

  energy without entropy =      -80.23912394  energy(sigma->0) =      -80.25161807


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1142
    SETDIJ:  cpu time      2.9025: real time      2.9031
     EDDAV:  cpu time      1.8809: real time      1.8811
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8983: real time      4.8992

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1087465E-06  (-0.7427952E-07)
 number of electron     127.0000010 magnetization       1.1349497
 augmentation part       37.9349469 magnetization       0.5879708

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029198 electrons x Angstroem
 Tr[quadrupol]      -639.792758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000141 eV
 added-field ion interaction         -0.367084 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75544177
  Ewald energy   TEWEN  =     28769.10997218
  -Hartree energ DENC   =    -38246.57638027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.96576932
  PAW double counting   =     11043.74440646   -10737.50441010
  entropy T*S    EENTRO =        -0.02496676
  eigenvalues    EBANDS =      -440.95191772
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26411230 eV

  energy without entropy =      -80.23914554  energy(sigma->0) =      -80.25162892


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7329       2 -73.7296       3 -73.7358       4 -73.7600       5 -74.1149
       6 -73.9361       7 -74.1105       8 -74.1110       9 -74.6291      10 -73.6196
      11 -73.6087      12 -73.6117      13 -75.1982      14 -38.9977
 
 
 
 E-fermi :   0.0743     XC(G=0):  -5.6204     alpha+bet : -5.6940

 val. band max:        0.0510815017   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0786066177   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0275251160
 Fermi energy:         0.0742564572

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8574      1.00000
      2      -9.1594      1.00000
      3      -7.5780      1.00000
      4      -7.0633      1.00000
      5      -6.8076      1.00000
      6      -6.5783      1.00000
      7      -6.5636      1.00000
      8      -6.4862      1.00000
      9      -6.3425      1.00000
     10      -6.3393      1.00000
     11      -6.2907      1.00000
     12      -5.9047      1.00000
     13      -5.9004      1.00000
     14      -5.8306      1.00000
     15      -5.7580      1.00000
     16      -5.7438      1.00000
     17      -5.6603      1.00000
     18      -4.6401      1.00000
     19      -4.5352      1.00000
     20      -4.1138      1.00000
     21      -3.9955      1.00000
     22      -3.9574      1.00000
     23      -3.8877      1.00000
     24      -3.7613      1.00000
     25      -3.6277      1.00000
     26      -3.6266      1.00000
     27      -3.5209      1.00000
     28      -3.3107      1.00000
     29      -3.3069      1.00000
     30      -3.1834      1.00000
     31      -3.1819      1.00000
     32      -2.9704      1.00000
     33      -2.9093      1.00000
     34      -2.8514      1.00000
     35      -2.8321      1.00000
     36      -2.4103      1.00000
     37      -2.2436      1.00000
     38      -2.2062      1.00000
     39      -1.9001      1.00000
     40      -1.5433      1.00000
     41      -1.4344      1.00000
     42      -1.3946      1.00000
     43      -1.3928      1.00000
     44      -1.3469      1.00000
     45      -1.3249      1.00000
     46      -1.3063      1.00000
     47      -0.9266      1.00000
     48      -0.7527      1.00000
     49      -0.6746      1.00000
     50      -0.6107      1.00000
     51      -0.3658      1.00000
     52      -0.3312      1.00000
     53      -0.2558      1.00000
     54      -0.1982      1.00000
     55      -0.1903      1.00000
     56      -0.1041      1.00000
     57      -0.1002      1.00000
     58       0.0460      0.78812
     59       0.0786      0.45104
     60       0.0792      0.44475
     61       0.2207      0.00002
     62       0.2707      0.00000
     63       0.2747      0.00000
     64       0.3933      0.00000
     65       0.3945      0.00000
     66       0.3951      0.00000
     67       0.4877      0.00000
     68       0.9928      0.00000
     69       1.1516      0.00000
     70       1.2841      0.00000
     71       1.6225      0.00000
     72       2.7187      0.00000
     73       2.7578      0.00000
     74       2.7850      0.00000
     75       2.7953      0.00000
     76       2.8177      0.00000
     77       2.8573      0.00000
     78       5.2295      0.00000
     79       5.6401      0.00000
     80       5.8538      0.00000
     81       5.8877      0.00000
     82       5.9495      0.00000
     83       6.0769      0.00000
     84       6.1102      0.00000
     85       6.3780      0.00000
     86       6.4362      0.00000
     87       6.8039      0.00000
     88       6.8548      0.00000
     89       7.7442      0.00000
     90       7.9340      0.00000
     91       8.5204      0.00000
     92       9.1763      0.00000
     93       9.4327      0.00000
     94       9.8156      0.00000
     95      10.1589      0.00000
     96      10.6109      0.00000
     97      10.7733      0.00000
     98      10.8891      0.00000
     99      11.0303      0.00000
    100      11.0475      0.00000
    101      11.0901      0.00000
    102      11.1390      0.00000
    103      11.2253      0.00000
    104      11.4943      0.00000
    105      11.9585      0.00000
    106      12.0188      0.00000
    107      12.0796      0.00000
    108      12.1941      0.00000
    109      12.4019      0.00000
    110      12.4325      0.00000
    111      12.5057      0.00000
    112      12.7173      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8560      1.00000
      2      -7.4051      1.00000
      3      -7.3084      1.00000
      4      -6.7010      1.00000
      5      -6.0682      1.00000
      6      -6.0053      1.00000
      7      -5.7030      1.00000
      8      -5.6363      1.00000
      9      -5.5135      1.00000
     10      -5.5099      1.00000
     11      -5.3530      1.00000
     12      -5.3145      1.00000
     13      -5.0431      1.00000
     14      -5.0032      1.00000
     15      -4.8099      1.00000
     16      -4.7070      1.00000
     17      -4.6320      1.00000
     18      -4.6122      1.00000
     19      -4.3843      1.00000
     20      -4.2973      1.00000
     21      -4.2146      1.00000
     22      -4.1647      1.00000
     23      -4.1325      1.00000
     24      -4.1017      1.00000
     25      -3.9330      1.00000
     26      -3.7125      1.00000
     27      -3.6078      1.00000
     28      -3.5872      1.00000
     29      -3.4822      1.00000
     30      -3.3658      1.00000
     31      -3.3314      1.00000
     32      -3.2934      1.00000
     33      -3.1769      1.00000
     34      -3.0485      1.00000
     35      -3.0126      1.00000
     36      -2.9706      1.00000
     37      -2.9347      1.00000
     38      -2.9025      1.00000
     39      -2.8235      1.00000
     40      -2.6530      1.00000
     41      -2.6087      1.00000
     42      -2.5162      1.00000
     43      -2.4257      1.00000
     44      -2.1718      1.00000
     45      -2.1502      1.00000
     46      -2.0688      1.00000
     47      -1.8454      1.00000
     48      -1.8311      1.00000
     49      -1.7448      1.00000
     50      -1.7301      1.00000
     51      -1.6232      1.00000
     52      -1.5812      1.00000
     53      -1.5315      1.00000
     54      -1.4543      1.00000
     55      -1.4462      1.00000
     56      -1.2909      1.00000
     57      -0.9124      1.00000
     58      -0.8749      1.00000
     59      -0.8142      1.00000
     60      -0.7350      1.00000
     61      -0.5286      1.00000
     62      -0.4643      1.00000
     63      -0.2103      1.00000
     64      -0.1310      1.00000
     65      -0.0409      0.99944
     66       0.0384      0.84505
     67       0.1270      0.06804
     68       0.4925      0.00000
     69       1.5147      0.00000
     70       2.0492      0.00000
     71       2.1343      0.00000
     72       2.1871      0.00000
     73       3.0173      0.00000
     74       3.0299      0.00000
     75       4.5652      0.00000
     76       4.6919      0.00000
     77       4.8256      0.00000
     78       5.4446      0.00000
     79       6.3638      0.00000
     80       6.8178      0.00000
     81       7.2652      0.00000
     82       7.4285      0.00000
     83       7.5070      0.00000
     84       7.5569      0.00000
     85       7.7498      0.00000
     86       7.8441      0.00000
     87       7.9874      0.00000
     88       8.0119      0.00000
     89       8.2909      0.00000
     90       8.5751      0.00000
     91       9.1644      0.00000
     92       9.4016      0.00000
     93       9.4550      0.00000
     94       9.6042      0.00000
     95       9.6943      0.00000
     96       9.8342      0.00000
     97       9.9652      0.00000
     98      10.0570      0.00000
     99      10.4913      0.00000
    100      10.6346      0.00000
    101      10.8979      0.00000
    102      11.0237      0.00000
    103      11.4425      0.00000
    104      11.5320      0.00000
    105      11.8510      0.00000
    106      12.1022      0.00000
    107      12.2440      0.00000
    108      12.5112      0.00000
    109      12.5468      0.00000
    110      12.6762      0.00000
    111      12.7670      0.00000
    112      12.8596      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8560      1.00000
      2      -7.4117      1.00000
      3      -7.3118      1.00000
      4      -6.6813      1.00000
      5      -6.0601      1.00000
      6      -6.0411      1.00000
      7      -5.6833      1.00000
      8      -5.6109      1.00000
      9      -5.5166      1.00000
     10      -5.4960      1.00000
     11      -5.3577      1.00000
     12      -5.3091      1.00000
     13      -5.0531      1.00000
     14      -5.0018      1.00000
     15      -4.8951      1.00000
     16      -4.7226      1.00000
     17      -4.6297      1.00000
     18      -4.5962      1.00000
     19      -4.4192      1.00000
     20      -4.3151      1.00000
     21      -4.1985      1.00000
     22      -4.1648      1.00000
     23      -4.1207      1.00000
     24      -4.0799      1.00000
     25      -3.8541      1.00000
     26      -3.7029      1.00000
     27      -3.6254      1.00000
     28      -3.5819      1.00000
     29      -3.4653      1.00000
     30      -3.3596      1.00000
     31      -3.3295      1.00000
     32      -3.2991      1.00000
     33      -3.1746      1.00000
     34      -3.0424      1.00000
     35      -3.0077      1.00000
     36      -2.9708      1.00000
     37      -2.9372      1.00000
     38      -2.8986      1.00000
     39      -2.8017      1.00000
     40      -2.6523      1.00000
     41      -2.6163      1.00000
     42      -2.5184      1.00000
     43      -2.5120      1.00000
     44      -2.1697      1.00000
     45      -2.1504      1.00000
     46      -2.0628      1.00000
     47      -1.8475      1.00000
     48      -1.8226      1.00000
     49      -1.7411      1.00000
     50      -1.7278      1.00000
     51      -1.6221      1.00000
     52      -1.5875      1.00000
     53      -1.5224      1.00000
     54      -1.4536      1.00000
     55      -1.4533      1.00000
     56      -1.2882      1.00000
     57      -0.9153      1.00000
     58      -0.8641      1.00000
     59      -0.8142      1.00000
     60      -0.7350      1.00000
     61      -0.5339      1.00000
     62      -0.4556      1.00000
     63      -0.2126      1.00000
     64      -0.1352      1.00000
     65      -0.0403      0.99940
     66       0.0421      0.81832
     67       0.1303      0.05633
     68       0.4784      0.00000
     69       1.5143      0.00000
     70       2.0484      0.00000
     71       2.1334      0.00000
     72       2.1819      0.00000
     73       3.0185      0.00000
     74       3.0311      0.00000
     75       4.5237      0.00000
     76       4.7135      0.00000
     77       4.8272      0.00000
     78       5.4675      0.00000
     79       6.3758      0.00000
     80       6.8176      0.00000
     81       7.2679      0.00000
     82       7.4385      0.00000
     83       7.4970      0.00000
     84       7.5582      0.00000
     85       7.7381      0.00000
     86       7.8749      0.00000
     87       7.9807      0.00000
     88       8.0073      0.00000
     89       8.3251      0.00000
     90       8.5144      0.00000
     91       9.1227      0.00000
     92       9.3734      0.00000
     93       9.5123      0.00000
     94       9.6297      0.00000
     95       9.6912      0.00000
     96       9.8678      0.00000
     97       9.9833      0.00000
     98      10.0233      0.00000
     99      10.4482      0.00000
    100      10.6149      0.00000
    101      10.9030      0.00000
    102      10.9989      0.00000
    103      11.3563      0.00000
    104      11.6019      0.00000
    105      11.9121      0.00000
    106      12.1346      0.00000
    107      12.2842      0.00000
    108      12.4682      0.00000
    109      12.6614      0.00000
    110      12.6876      0.00000
    111      12.7289      0.00000
    112      12.8313      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8562      1.00000
      2      -7.4120      1.00000
      3      -7.3061      1.00000
      4      -6.6843      1.00000
      5      -6.0686      1.00000
      6      -6.0339      1.00000
      7      -5.6962      1.00000
      8      -5.6271      1.00000
      9      -5.5148      1.00000
     10      -5.4973      1.00000
     11      -5.3677      1.00000
     12      -5.2790      1.00000
     13      -5.0449      1.00000
     14      -4.9971      1.00000
     15      -4.8551      1.00000
     16      -4.7288      1.00000
     17      -4.6344      1.00000
     18      -4.5893      1.00000
     19      -4.4076      1.00000
     20      -4.2543      1.00000
     21      -4.2271      1.00000
     22      -4.1673      1.00000
     23      -4.1132      1.00000
     24      -4.0153      1.00000
     25      -3.9501      1.00000
     26      -3.7846      1.00000
     27      -3.5929      1.00000
     28      -3.5648      1.00000
     29      -3.4640      1.00000
     30      -3.3612      1.00000
     31      -3.3276      1.00000
     32      -3.2952      1.00000
     33      -3.1682      1.00000
     34      -3.0412      1.00000
     35      -3.0172      1.00000
     36      -2.9861      1.00000
     37      -2.9374      1.00000
     38      -2.9060      1.00000
     39      -2.7924      1.00000
     40      -2.6484      1.00000
     41      -2.6470      1.00000
     42      -2.5602      1.00000
     43      -2.5141      1.00000
     44      -2.2117      1.00000
     45      -2.1603      1.00000
     46      -2.1363      1.00000
     47      -1.8456      1.00000
     48      -1.8116      1.00000
     49      -1.7505      1.00000
     50      -1.7263      1.00000
     51      -1.6165      1.00000
     52      -1.5811      1.00000
     53      -1.4546      1.00000
     54      -1.4507      1.00000
     55      -1.4135      1.00000
     56      -1.0520      1.00000
     57      -1.0416      1.00000
     58      -0.8965      1.00000
     59      -0.8425      1.00000
     60      -0.8073      1.00000
     61      -0.5017      1.00000
     62      -0.3679      1.00000
     63      -0.2111      1.00000
     64      -0.1724      1.00000
     65      -0.0420      0.99949
     66       0.0511      0.74392
     67       0.1301      0.05716
     68       0.4808      0.00000
     69       1.5495      0.00000
     70       2.0384      0.00000
     71       2.1184      0.00000
     72       2.1499      0.00000
     73       2.9876      0.00000
     74       3.0384      0.00000
     75       4.5317      0.00000
     76       4.6429      0.00000
     77       4.8299      0.00000
     78       5.4359      0.00000
     79       6.4455      0.00000
     80       6.7312      0.00000
     81       7.3898      0.00000
     82       7.4193      0.00000
     83       7.4571      0.00000
     84       7.4998      0.00000
     85       7.6767      0.00000
     86       7.8570      0.00000
     87       7.9917      0.00000
     88       8.0222      0.00000
     89       8.3198      0.00000
     90       8.6594      0.00000
     91       9.1421      0.00000
     92       9.3560      0.00000
     93       9.5483      0.00000
     94       9.6718      0.00000
     95       9.7502      0.00000
     96       9.7760      0.00000
     97       9.9668      0.00000
     98      10.1969      0.00000
     99      10.4782      0.00000
    100      10.6698      0.00000
    101      10.9548      0.00000
    102      11.1122      0.00000
    103      11.4407      0.00000
    104      11.6580      0.00000
    105      11.8650      0.00000
    106      12.0719      0.00000
    107      12.3679      0.00000
    108      12.4002      0.00000
    109      12.5811      0.00000
    110      12.6722      0.00000
    111      12.7953      0.00000
    112      12.8582      0.00000
 Fermi energy:         0.0742564572

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8443      1.00000
      2      -9.1433      1.00000
      3      -7.5710      1.00000
      4      -7.0182      1.00000
      5      -6.7773      1.00000
      6      -6.4987      1.00000
      7      -6.4743      1.00000
      8      -6.4175      1.00000
      9      -6.3100      1.00000
     10      -6.3070      1.00000
     11      -6.2537      1.00000
     12      -5.8872      1.00000
     13      -5.8833      1.00000
     14      -5.8137      1.00000
     15      -5.7014      1.00000
     16      -5.6870      1.00000
     17      -5.6035      1.00000
     18      -4.6159      1.00000
     19      -4.5150      1.00000
     20      -4.0902      1.00000
     21      -3.9463      1.00000
     22      -3.8954      1.00000
     23      -3.8204      1.00000
     24      -3.6869      1.00000
     25      -3.5057      1.00000
     26      -3.5051      1.00000
     27      -3.4583      1.00000
     28      -3.2577      1.00000
     29      -3.2522      1.00000
     30      -3.1586      1.00000
     31      -3.1570      1.00000
     32      -2.9463      1.00000
     33      -2.8431      1.00000
     34      -2.7813      1.00000
     35      -2.7782      1.00000
     36      -2.3744      1.00000
     37      -2.2204      1.00000
     38      -2.1815      1.00000
     39      -1.8286      1.00000
     40      -1.5121      1.00000
     41      -1.3884      1.00000
     42      -1.3256      1.00000
     43      -1.3232      1.00000
     44      -1.3037      1.00000
     45      -1.2688      1.00000
     46      -1.2325      1.00000
     47      -0.8834      1.00000
     48      -0.7222      1.00000
     49      -0.6459      1.00000
     50      -0.5648      1.00000
     51      -0.2976      1.00000
     52      -0.2661      1.00000
     53      -0.2022      1.00000
     54      -0.1497      1.00000
     55      -0.1416      1.00000
     56      -0.0405      0.99941
     57      -0.0372      0.99919
     58       0.2036      0.00013
     59       0.2166      0.00003
     60       0.2194      0.00002
     61       0.2705      0.00000
     62       0.3030      0.00000
     63       0.3069      0.00000
     64       0.4390      0.00000
     65       0.4735      0.00000
     66       0.4766      0.00000
     67       0.5083      0.00000
     68       1.0108      0.00000
     69       1.1590      0.00000
     70       1.2942      0.00000
     71       1.6385      0.00000
     72       2.7524      0.00000
     73       2.8014      0.00000
     74       2.8160      0.00000
     75       2.8378      0.00000
     76       2.8740      0.00000
     77       2.8991      0.00000
     78       5.2906      0.00000
     79       5.6864      0.00000
     80       5.8815      0.00000
     81       5.9155      0.00000
     82       6.0105      0.00000
     83       6.1074      0.00000
     84       6.1352      0.00000
     85       6.4801      0.00000
     86       6.5501      0.00000
     87       6.8594      0.00000
     88       6.9048      0.00000
     89       7.7866      0.00000
     90       8.0417      0.00000
     91       8.6034      0.00000
     92       9.1961      0.00000
     93       9.4454      0.00000
     94       9.8348      0.00000
     95      10.1899      0.00000
     96      10.6334      0.00000
     97      10.8106      0.00000
     98      10.9415      0.00000
     99      11.0569      0.00000
    100      11.0654      0.00000
    101      11.1109      0.00000
    102      11.1568      0.00000
    103      11.2986      0.00000
    104      11.5245      0.00000
    105      12.0217      0.00000
    106      12.1042      0.00000
    107      12.1630      0.00000
    108      12.3139      0.00000
    109      12.5068      0.00000
    110      12.5470      0.00000
    111      12.6355      0.00000
    112      12.8326      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8429      1.00000
      2      -7.3857      1.00000
      3      -7.2864      1.00000
      4      -6.6892      1.00000
      5      -6.0484      1.00000
      6      -5.9803      1.00000
      7      -5.6548      1.00000
      8      -5.5703      1.00000
      9      -5.4760      1.00000
     10      -5.4650      1.00000
     11      -5.3088      1.00000
     12      -5.2686      1.00000
     13      -4.9583      1.00000
     14      -4.8992      1.00000
     15      -4.7548      1.00000
     16      -4.6642      1.00000
     17      -4.5926      1.00000
     18      -4.5742      1.00000
     19      -4.3485      1.00000
     20      -4.2691      1.00000
     21      -4.1436      1.00000
     22      -4.1071      1.00000
     23      -4.0730      1.00000
     24      -4.0485      1.00000
     25      -3.8673      1.00000
     26      -3.6610      1.00000
     27      -3.5756      1.00000
     28      -3.5386      1.00000
     29      -3.4439      1.00000
     30      -3.3172      1.00000
     31      -3.3007      1.00000
     32      -3.2421      1.00000
     33      -3.1504      1.00000
     34      -3.0070      1.00000
     35      -2.9780      1.00000
     36      -2.9284      1.00000
     37      -2.8994      1.00000
     38      -2.8670      1.00000
     39      -2.7757      1.00000
     40      -2.6088      1.00000
     41      -2.5405      1.00000
     42      -2.4386      1.00000
     43      -2.3971      1.00000
     44      -2.0894      1.00000
     45      -2.0421      1.00000
     46      -1.9904      1.00000
     47      -1.8059      1.00000
     48      -1.7841      1.00000
     49      -1.7156      1.00000
     50      -1.6720      1.00000
     51      -1.5851      1.00000
     52      -1.5267      1.00000
     53      -1.4985      1.00000
     54      -1.4040      1.00000
     55      -1.3816      1.00000
     56      -1.2306      1.00000
     57      -0.8559      1.00000
     58      -0.7870      1.00000
     59      -0.7690      1.00000
     60      -0.6756      1.00000
     61      -0.4820      1.00000
     62      -0.4018      1.00000
     63      -0.1575      1.00000
     64      -0.0765      0.99999
     65       0.0279      0.90514
     66       0.1617      0.00669
     67       0.2174      0.00003
     68       0.5475      0.00000
     69       1.5646      0.00000
     70       2.1197      0.00000
     71       2.1964      0.00000
     72       2.2402      0.00000
     73       3.0443      0.00000
     74       3.0628      0.00000
     75       4.5873      0.00000
     76       4.7230      0.00000
     77       4.8626      0.00000
     78       5.4796      0.00000
     79       6.3910      0.00000
     80       6.8758      0.00000
     81       7.3258      0.00000
     82       7.4677      0.00000
     83       7.5415      0.00000
     84       7.6098      0.00000
     85       7.8898      0.00000
     86       8.0020      0.00000
     87       8.0214      0.00000
     88       8.0531      0.00000
     89       8.3212      0.00000
     90       8.6237      0.00000
     91       9.2193      0.00000
     92       9.4607      0.00000
     93       9.4875      0.00000
     94       9.6782      0.00000
     95       9.7424      0.00000
     96       9.9088      0.00000
     97      10.0531      0.00000
     98      10.1216      0.00000
     99      10.5299      0.00000
    100      10.7069      0.00000
    101      11.0550      0.00000
    102      11.1867      0.00000
    103      11.4868      0.00000
    104      11.5775      0.00000
    105      11.9225      0.00000
    106      12.1607      0.00000
    107      12.3077      0.00000
    108      12.5749      0.00000
    109      12.6184      0.00000
    110      12.7541      0.00000
    111      12.8318      0.00000
    112      12.9039      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8429      1.00000
      2      -7.3919      1.00000
      3      -7.2901      1.00000
      4      -6.6698      1.00000
      5      -6.0413      1.00000
      6      -6.0145      1.00000
      7      -5.6308      1.00000
      8      -5.5504      1.00000
      9      -5.4781      1.00000
     10      -5.4512      1.00000
     11      -5.3126      1.00000
     12      -5.2632      1.00000
     13      -4.9757      1.00000
     14      -4.8979      1.00000
     15      -4.8376      1.00000
     16      -4.6801      1.00000
     17      -4.5932      1.00000
     18      -4.5581      1.00000
     19      -4.3674      1.00000
     20      -4.2865      1.00000
     21      -4.1235      1.00000
     22      -4.1090      1.00000
     23      -4.0903      1.00000
     24      -3.9994      1.00000
     25      -3.7946      1.00000
     26      -3.6561      1.00000
     27      -3.5982      1.00000
     28      -3.5279      1.00000
     29      -3.4295      1.00000
     30      -3.3104      1.00000
     31      -3.2974      1.00000
     32      -3.2435      1.00000
     33      -3.1491      1.00000
     34      -3.0015      1.00000
     35      -2.9735      1.00000
     36      -2.9285      1.00000
     37      -2.9007      1.00000
     38      -2.8633      1.00000
     39      -2.7538      1.00000
     40      -2.6066      1.00000
     41      -2.5530      1.00000
     42      -2.4823      1.00000
     43      -2.4405      1.00000
     44      -2.0857      1.00000
     45      -2.0440      1.00000
     46      -1.9863      1.00000
     47      -1.8016      1.00000
     48      -1.7804      1.00000
     49      -1.7080      1.00000
     50      -1.6727      1.00000
     51      -1.5843      1.00000
     52      -1.5331      1.00000
     53      -1.4906      1.00000
     54      -1.4030      1.00000
     55      -1.3872      1.00000
     56      -1.2282      1.00000
     57      -0.8582      1.00000
     58      -0.7759      1.00000
     59      -0.7694      1.00000
     60      -0.6764      1.00000
     61      -0.4864      1.00000
     62      -0.3947      1.00000
     63      -0.1616      1.00000
     64      -0.0786      0.99999
     65       0.0283      0.90311
     66       0.1670      0.00434
     67       0.2201      0.00002
     68       0.5314      0.00000
     69       1.5649      0.00000
     70       2.1190      0.00000
     71       2.1954      0.00000
     72       2.2350      0.00000
     73       3.0423      0.00000
     74       3.0669      0.00000
     75       4.5469      0.00000
     76       4.7453      0.00000
     77       4.8640      0.00000
     78       5.5000      0.00000
     79       6.4065      0.00000
     80       6.8739      0.00000
     81       7.3260      0.00000
     82       7.4781      0.00000
     83       7.5316      0.00000
     84       7.6136      0.00000
     85       7.8852      0.00000
     86       8.0150      0.00000
     87       8.0260      0.00000
     88       8.0525      0.00000
     89       8.3532      0.00000
     90       8.5571      0.00000
     91       9.1674      0.00000
     92       9.4344      0.00000
     93       9.5623      0.00000
     94       9.6944      0.00000
     95       9.7568      0.00000
     96       9.9425      0.00000
     97      10.0659      0.00000
     98      10.0784      0.00000
     99      10.4901      0.00000
    100      10.6708      0.00000
    101      11.0555      0.00000
    102      11.1721      0.00000
    103      11.4184      0.00000
    104      11.6569      0.00000
    105      11.9630      0.00000
    106      12.1913      0.00000
    107      12.3444      0.00000
    108      12.5317      0.00000
    109      12.7407      0.00000
    110      12.7612      0.00000
    111      12.8013      0.00000
    112      12.8717      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8431      1.00000
      2      -7.3926      1.00000
      3      -7.2846      1.00000
      4      -6.6723      1.00000
      5      -6.0499      1.00000
      6      -6.0089      1.00000
      7      -5.6476      1.00000
      8      -5.5650      1.00000
      9      -5.4736      1.00000
     10      -5.4551      1.00000
     11      -5.3231      1.00000
     12      -5.2329      1.00000
     13      -4.9611      1.00000
     14      -4.8940      1.00000
     15      -4.7988      1.00000
     16      -4.6874      1.00000
     17      -4.5947      1.00000
     18      -4.5522      1.00000
     19      -4.3639      1.00000
     20      -4.2070      1.00000
     21      -4.1706      1.00000
     22      -4.1013      1.00000
     23      -4.0774      1.00000
     24      -3.9494      1.00000
     25      -3.8978      1.00000
     26      -3.7268      1.00000
     27      -3.5651      1.00000
     28      -3.5092      1.00000
     29      -3.4302      1.00000
     30      -3.3095      1.00000
     31      -3.2995      1.00000
     32      -3.2411      1.00000
     33      -3.1426      1.00000
     34      -2.9987      1.00000
     35      -2.9786      1.00000
     36      -2.9447      1.00000
     37      -2.9012      1.00000
     38      -2.8715      1.00000
     39      -2.7438      1.00000
     40      -2.6130      1.00000
     41      -2.6026      1.00000
     42      -2.5088      1.00000
     43      -2.4360      1.00000
     44      -2.1542      1.00000
     45      -2.0597      1.00000
     46      -2.0131      1.00000
     47      -1.7947      1.00000
     48      -1.7788      1.00000
     49      -1.7009      1.00000
     50      -1.6844      1.00000
     51      -1.5801      1.00000
     52      -1.5263      1.00000
     53      -1.3992      1.00000
     54      -1.3920      1.00000
     55      -1.3784      1.00000
     56      -0.9896      1.00000
     57      -0.9803      1.00000
     58      -0.8319      1.00000
     59      -0.7646      1.00000
     60      -0.7597      1.00000
     61      -0.4495      1.00000
     62      -0.3187      1.00000
     63      -0.1572      1.00000
     64      -0.1141      1.00000
     65       0.0275      0.90721
     66       0.1692      0.00362
     67       0.2204      0.00002
     68       0.5344      0.00000
     69       1.5988      0.00000
     70       2.0973      0.00000
     71       2.1817      0.00000
     72       2.2099      0.00000
     73       3.0094      0.00000
     74       3.0756      0.00000
     75       4.5589      0.00000
     76       4.6664      0.00000
     77       4.8676      0.00000
     78       5.4718      0.00000
     79       6.4779      0.00000
     80       6.7799      0.00000
     81       7.4459      0.00000
     82       7.4681      0.00000
     83       7.5000      0.00000
     84       7.5380      0.00000
     85       7.8269      0.00000
     86       8.0111      0.00000
     87       8.0387      0.00000
     88       8.0494      0.00000
     89       8.3488      0.00000
     90       8.7053      0.00000
     91       9.2056      0.00000
     92       9.4092      0.00000
     93       9.5941      0.00000
     94       9.7507      0.00000
     95       9.7985      0.00000
     96       9.8755      0.00000
     97      10.0363      0.00000
     98      10.2459      0.00000
     99      10.5359      0.00000
    100      10.7215      0.00000
    101      11.1358      0.00000
    102      11.2759      0.00000
    103      11.4673      0.00000
    104      11.7049      0.00000
    105      11.9312      0.00000
    106      12.1334      0.00000
    107      12.4127      0.00000
    108      12.4776      0.00000
    109      12.6366      0.00000
    110      12.7544      0.00000
    111      12.8691      0.00000
    112      12.8901      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.004
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.004   0.003  -6.603
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.788   0.005  -0.004  -0.007  -0.001  -6.869   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.004   0.003  -6.603   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006  -0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.673   0.001  -0.012  -0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005  -0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.601   0.006  -0.005   0.000   0.005
  0.001  -0.012  -0.000   0.006  -6.771   0.001  -0.011  -0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.020  -0.067  -0.180  -0.008  -1.709  -0.014   0.045   0.005   0.005  -0.006   0.001   0.001  -0.001  -0.057  -0.000
  0.020   4.628   0.069  -0.046  -0.209  -0.011  -2.691  -0.044   0.031   0.037   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.067   0.069   4.459   0.134  -0.040   0.048  -0.045  -2.918  -0.087   0.028   1.040  -0.174   0.005  -0.379   0.001   0.000
 -0.180  -0.046   0.134   4.580   0.015   0.020   0.031  -0.085  -2.659  -0.008   0.054  -0.021  -0.001  -0.009  -0.278   0.000
 -0.008  -0.209  -0.040   0.015   2.550   0.005   0.026   0.027  -0.011  -1.714  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.709  -0.011   0.048   0.020   0.005   2.468   0.008  -0.032   0.109  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.014  -2.691  -0.045   0.031   0.026   0.008   2.642   0.029  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.045  -0.044  -2.918  -0.085   0.027  -0.032   0.029   3.155   0.056  -0.019  -0.831   0.082  -0.003   0.418  -0.001   0.000
  0.005   0.031  -0.087  -2.659  -0.011   0.109  -0.021   0.056   2.620   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.037   0.028  -0.008  -1.714  -0.003   0.095  -0.019   0.006   2.471   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.040   0.054  -0.001   0.005  -0.015  -0.831  -0.029   0.001   2.416  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.082   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.379  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.278   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.001   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.181   0.028   0.119   0.034   0.062  -0.115  -0.017  -0.073  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.004   0.034   0.005  -0.019  -0.032   0.002  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.119  -0.004   0.190  -0.010   0.071  -0.080   0.002  -0.111   0.007  -0.048   0.022   0.001  -0.002  -0.011  -0.004   0.000
  0.034   0.034  -0.010   0.095   0.028  -0.022  -0.022   0.007  -0.055  -0.019  -0.006  -0.001  -0.001   0.004   0.001  -0.000
  0.062   0.005   0.071   0.028   0.109  -0.043  -0.003  -0.044  -0.017  -0.065   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.115  -0.019  -0.080  -0.022  -0.043   0.067   0.011   0.048   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.032   0.002  -0.022  -0.003   0.011   0.013  -0.002   0.014   0.001   0.002   0.001  -0.001  -0.001   0.000  -0.000
 -0.073   0.002  -0.111   0.007  -0.044   0.048  -0.002   0.059  -0.004   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.007  -0.055  -0.017   0.013   0.014  -0.004   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.048  -0.019  -0.065   0.029   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.011   0.004  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.140        -0.100
    CHARGE:  cpu time      0.4034: real time      0.4036
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7293: real time      2.7299
    STRESS:  cpu time      4.4703: real time      4.4708
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35514.83056 35435.84645-42181.58060    -0.75722     0.12869    19.30900
  Hartree 37520.40313 37505.46026-36779.29433    -0.07108     0.08661     1.86074
  E(xc)    -562.76808  -563.13348  -568.81963    -0.00778    -0.00661     0.09233
  Local  -75248.12286-75178.05110 76630.34665     0.52976    -0.33213   -15.34505
  n-local    19.14282    19.34280    18.74919    -0.02704    -0.00984    -0.34926
  augment   623.08926   624.76596   666.04026     0.07348     0.05692    -0.12199
  Kinetic  1843.07882  1865.69611  1953.04089     0.29616     0.10540    -5.26799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.22369   -18.95034     9.60509     0.03627     0.02905     0.17778
  in kB     -56.37689   -55.57525    28.16865     0.10637     0.08519     0.52136
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.423E-01 0.457E-02 0.187E+04   -.907E-01 -.229E-01 -.187E+04   0.303E-01 0.143E-01 -.119E+01   -.851E-03 -.627E-03 -.144E-02
   -.513E-01 -.151E-01 0.187E+04   0.911E-01 -.324E-01 -.187E+04   -.245E-01 0.319E-01 -.117E+01   0.826E-03 -.607E-03 -.140E-02
   -.276E-01 -.254E-01 0.187E+04   -.778E-02 0.802E-01 -.187E+04   0.229E-01 -.344E-01 -.124E+01   0.139E-04 0.110E-02 -.129E-02
   0.276E-02 0.141E-01 0.187E+04   0.781E-02 -.249E-01 -.187E+04   -.391E-02 0.757E-02 -.232E+01   0.876E-06 0.132E-03 -.517E-03
   -.187E+00 0.134E+01 0.116E+03   0.177E+00 -.172E+01 -.115E+03   0.184E-01 0.392E+00 0.958E+00   -.408E-03 -.103E-02 -.748E-02
   0.140E+00 -.472E+00 0.116E+03   -.130E+00 0.459E+00 -.116E+03   -.108E-01 0.280E-01 0.104E+01   0.522E-03 -.925E-04 -.835E-02
   -.168E+01 -.399E+00 0.116E+03   0.197E+01 0.589E+00 -.116E+03   -.292E+00 -.210E+00 0.855E+00   0.644E-03 0.737E-03 -.784E-02
   0.152E+01 -.494E+00 0.116E+03   -.186E+01 0.691E+00 -.116E+03   0.334E+00 -.210E+00 0.910E+00   -.842E-03 0.386E-03 -.662E-02
   -.657E+01 0.368E+00 -.148E+04   0.674E+01 -.360E+00 0.148E+04   -.207E+00 -.105E-01 -.230E+01   0.780E-02 -.172E-04 -.243E-02
   0.158E+01 -.141E+01 -.160E+04   -.174E+01 0.133E+01 0.160E+04   0.145E+00 0.927E-01 0.674E+00   -.132E-02 -.193E-02 0.333E-02
   -.109E+01 0.174E+01 -.161E+04   0.100E+01 -.177E+01 0.160E+04   0.910E-01 0.179E-01 0.990E+00   -.100E-02 0.433E-03 0.719E-02
   0.142E+01 -.460E+00 -.160E+04   -.137E+01 0.586E+00 0.160E+04   -.376E-01 -.118E+00 0.991E+00   -.284E-03 0.126E-02 0.168E-02
   0.486E+02 -.439E+00 -.139E+04   -.880E+02 0.750E+00 0.140E+04   0.393E+02 -.308E+00 -.981E+01   0.252E-02 0.129E-03 0.301E-02
   -.756E+02 0.502E+00 -.251E+03   0.832E+02 -.555E+00 0.254E+03   -.756E+01 0.503E-01 -.310E+01   -.184E-03 0.192E-04 -.419E-04
 -----------------------------------------------------------------------------------------------
   -.318E+02 0.255E+00 0.147E+02   -.142E-13 -.278E-14 -.210E-11   0.318E+02 -.255E+00 -.147E+02   0.743E-02 -.105E-03 -.222E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.018991     -0.004709     -0.947924
      4.15779      0.80017      8.00000         0.016122     -0.016168     -0.938868
      2.77186      3.20067      8.00000        -0.012415      0.021521     -0.991857
      5.54372      3.20067      8.00000         0.006671     -0.003084     -1.575760
      5.54372      1.60033     10.26321         0.007631      0.009453      1.188323
      2.77186      1.60033     10.26321        -0.000213      0.014880      1.031273
      6.92965      4.00083     10.26321        -0.004016     -0.018213      1.154499
      4.15779      4.00083     10.26321        -0.003062     -0.012263      1.178913
      0.00758      0.00091     12.73498        -0.032095     -0.002166      0.014175
      5.54690      4.79938     12.66652        -0.012657      0.005363     -0.027785
      1.38816      2.40268     12.67423        -0.002069     -0.005844     -0.046776
      4.16238      2.40131     12.67166         0.003788      0.009274     -0.020335
      5.40409      0.00535     14.71911        -0.047060      0.004036     -0.020699
      3.54551      4.80018     15.06801         0.098365     -0.002080      0.002821
 -----------------------------------------------------------------------------------
    total drift:                               -0.000222      0.000073     -0.000660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26411230 eV

  energy  without entropy=      -80.23914554  energy(sigma->0) =      -80.25162892
 d Force = 0.2446435E-03[ 0.222E-03, 0.267E-03]  d Energy = 0.2268710E-03 0.178E-04
 d Force =-0.3443062E+01[-0.344E+01,-0.344E+01]  d Ewald  =-0.3443062E+01-0.620E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0251: real time      3.0259


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000227  1 .order   -0.000245   -0.000267   -0.000222
  (g-gl).g = 0.674E-03      g.g   = 0.645E-03  gl.gl    = 0.683E-03
 g(Force)  = 0.645E-03   g(Stress)= 0.000E+00 ortho     =-0.290E-04
 gamma     =   0.98639
 trial     =   0.43264
 opt step  =   1.73054  (harmonic =   2.60097) maximal distance =0.00431157
 next E    =   -80.264688   (d E  =  -0.00080)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2801: real time      0.2803
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3331: real time      0.3331
     LOOP+:  cpu time     54.2550: real time     54.2674


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0904
    SETDIJ:  cpu time      2.9014: real time      2.9017
     EDDAV:  cpu time      2.2690: real time      2.2693
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3335
    MIXING:  cpu time      0.1017: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time      5.6967: real time      5.6975

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2245799E-03  (-0.2685683E-01)
 number of electron     127.0000010 magnetization       1.1363761
 augmentation part       37.9340269 magnetization       0.5850227

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029198 electrons x Angstroem
 Tr[quadrupol]      -639.833635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000141 eV
 added-field ion interaction         -0.366424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10264E-01    rms(broyden)= 0.10254E-01
  rms(prec ) = 0.10535E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75610131
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.87982733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97431530
  PAW double counting   =     11043.74949033   -10737.50950691
  entropy T*S    EENTRO =        -0.02505705
  eigenvalues    EBANDS =      -440.98570412
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26433677 eV

  energy without entropy =      -80.23927971  energy(sigma->0) =      -80.25180824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9048: real time      2.9052
     EDDAV:  cpu time      2.4105: real time      2.4110
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3527: real time      0.3527
    MIXING:  cpu time      0.1017: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time      5.8803: real time      5.8813

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2902750E-03  (-0.3571111E-03)
 number of electron     127.0000010 magnetization       1.1362930
 augmentation part       37.9342788 magnetization       0.5909783

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028663 electrons x Angstroem
 Tr[quadrupol]      -639.834686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000136 eV
 added-field ion interaction         -0.359707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10807E-01    rms(broyden)= 0.10806E-01
  rms(prec ) = 0.11806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4274
  0.4274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76282350
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.87668374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97326502
  PAW double counting   =     11044.49820268   -10738.26402473
  entropy T*S    EENTRO =        -0.02498782
  eigenvalues    EBANDS =      -440.98907367
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26462704 eV

  energy without entropy =      -80.23963923  energy(sigma->0) =      -80.25213314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1196: real time      0.1198
    SETDIJ:  cpu time      2.9025: real time      2.9029
     EDDAV:  cpu time      2.3650: real time      2.3654
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3345: real time      0.3346
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      5.8254: real time      5.8264

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1386690E-04  (-0.2880157E-04)
 number of electron     127.0000010 magnetization       1.1369812
 augmentation part       37.9342904 magnetization       0.5857356

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030730 electrons x Angstroem
 Tr[quadrupol]      -639.829932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000156 eV
 added-field ion interaction         -0.385644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67779E-02    rms(broyden)= 0.67777E-02
  rms(prec ) = 0.83315E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.9698  0.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73686602
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.76826490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97356809
  PAW double counting   =     11044.59168821   -10738.35834900
  entropy T*S    EENTRO =        -0.02504664
  eigenvalues    EBANDS =      -441.07092667
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26461318 eV

  energy without entropy =      -80.23956654  energy(sigma->0) =      -80.25208986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9022: real time      2.9028
     EDDAV:  cpu time      2.2975: real time      2.2978
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3313: real time      0.3313
    MIXING:  cpu time      0.1038: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time      5.7477: real time      5.7486

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.9210045E-05  (-0.1686205E-04)
 number of electron     127.0000010 magnetization       1.1379018
 augmentation part       37.9350259 magnetization       0.5878349

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028171 electrons x Angstroem
 Tr[quadrupol]      -639.828561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000131 eV
 added-field ion interaction         -0.353537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80838E-02    rms(broyden)= 0.80838E-02
  rms(prec ) = 0.10266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6785
  1.5013  0.3398  0.1943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76899785
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.69203365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97331999
  PAW double counting   =     11044.79569339   -10738.56401004
  entropy T*S    EENTRO =        -0.02520486
  eigenvalues    EBANDS =      -441.17721835
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26460397 eV

  energy without entropy =      -80.23939910  energy(sigma->0) =      -80.25200154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.9080: real time      2.9086
     EDDAV:  cpu time      2.3659: real time      2.3667
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3329
    MIXING:  cpu time      0.1050: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.8246: real time      5.8261

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.9684181E-04  (-0.1123083E-04)
 number of electron     127.0000010 magnetization       1.1387368
 augmentation part       37.9344718 magnetization       0.5899538

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029989 electrons x Angstroem
 Tr[quadrupol]      -639.827702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000149 eV
 added-field ion interaction         -0.376352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27693E-02    rms(broyden)= 0.27692E-02
  rms(prec ) = 0.30007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8458
  2.2031  0.6719  0.3192  0.1888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74616523
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.69187051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97344369
  PAW double counting   =     11045.12431268   -10738.89421560
  entropy T*S    EENTRO =        -0.02498292
  eigenvalues    EBANDS =      -441.15321140
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26450712 eV

  energy without entropy =      -80.23952421  energy(sigma->0) =      -80.25201567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.9034: real time      2.9039
     EDDAV:  cpu time      2.3528: real time      2.3531
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3324
    MIXING:  cpu time      0.1062: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time      5.8061: real time      5.8070

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2088229E-05  (-0.3660324E-05)
 number of electron     127.0000010 magnetization       1.1391036
 augmentation part       37.9345382 magnetization       0.5893622

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029848 electrons x Angstroem
 Tr[quadrupol]      -639.826452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000148 eV
 added-field ion interaction         -0.374580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21701E-02    rms(broyden)= 0.21701E-02
  rms(prec ) = 0.22973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  2.3517  0.8265  0.1852  0.3543  0.3543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74793877
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.66815600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97374992
  PAW double counting   =     11045.35288810   -10739.12459269
  entropy T*S    EENTRO =        -0.02510971
  eigenvalues    EBANDS =      -441.17707514
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26450504 eV

  energy without entropy =      -80.23939532  energy(sigma->0) =      -80.25195018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      2.9084: real time      2.9090
     EDDAV:  cpu time      2.4099: real time      2.4103
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3574: real time      0.3574
    MIXING:  cpu time      0.1148: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time      5.9023: real time      5.9033

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2500878E-05  (-0.5907178E-06)
 number of electron     127.0000010 magnetization       1.1393852
 augmentation part       37.9345070 magnetization       0.5903648

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029843 electrons x Angstroem
 Tr[quadrupol]      -639.826514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000147 eV
 added-field ion interaction         -0.374516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99404E-03    rms(broyden)= 0.99404E-03
  rms(prec ) = 0.10764E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.3537  0.7812  0.7812  0.1871  0.3118  0.4038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74800279
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.67198780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97366035
  PAW double counting   =     11045.41071673   -10739.18267839
  entropy T*S    EENTRO =        -0.02504365
  eigenvalues    EBANDS =      -441.17302928
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26450754 eV

  energy without entropy =      -80.23946389  energy(sigma->0) =      -80.25198571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1138: real time      0.1139
    SETDIJ:  cpu time      2.9083: real time      2.9087
     EDDAV:  cpu time      1.9941: real time      1.9944
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3318
    MIXING:  cpu time      0.1096: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time      5.4584: real time      5.4593

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1691210E-04  (-0.1549940E-06)
 number of electron     127.0000010 magnetization       1.1398031
 augmentation part       37.9344972 magnetization       0.5901264

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029885 electrons x Angstroem
 Tr[quadrupol]      -639.826354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000148 eV
 added-field ion interaction         -0.375036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64611E-03    rms(broyden)= 0.64611E-03
  rms(prec ) = 0.72618E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8610
  2.3485  1.1528  1.1528  0.1865  0.4681  0.4075  0.3107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74748263
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.66896981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97344172
  PAW double counting   =     11045.43841129   -10739.21042004
  entropy T*S    EENTRO =        -0.02506707
  eigenvalues    EBANDS =      -441.17525487
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26452445 eV

  energy without entropy =      -80.23945738  energy(sigma->0) =      -80.25199091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9070: real time      2.9075
     EDDAV:  cpu time      1.9314: real time      1.9317
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3599: real time      0.3599
    MIXING:  cpu time      0.1108: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time      5.4203: real time      5.4212

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1748012E-04  (-0.1195319E-06)
 number of electron     127.0000010 magnetization       1.1401305
 augmentation part       37.9345128 magnetization       0.5904734

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030044 electrons x Angstroem
 Tr[quadrupol]      -639.825902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000149 eV
 added-field ion interaction         -0.377033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35440E-03    rms(broyden)= 0.35440E-03
  rms(prec ) = 0.37149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8614
  2.3628  1.2961  1.2961  0.6244  0.1865  0.4415  0.3136  0.3699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74548433
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.66177233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97333751
  PAW double counting   =     11045.45181772   -10739.22389978
  entropy T*S    EENTRO =        -0.02506082
  eigenvalues    EBANDS =      -441.18030028
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26454193 eV

  energy without entropy =      -80.23948111  energy(sigma->0) =      -80.25201152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1219: real time      0.1221
    SETDIJ:  cpu time      2.9037: real time      2.9041
     EDDAV:  cpu time      1.9134: real time      1.9137
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3319
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      5.3841: real time      5.3851

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1196019E-04  (-0.4646841E-07)
 number of electron     127.0000010 magnetization       1.1405192
 augmentation part       37.9345093 magnetization       0.5908391

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030127 electrons x Angstroem
 Tr[quadrupol]      -639.825528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000150 eV
 added-field ion interaction         -0.378074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22546E-03    rms(broyden)= 0.22545E-03
  rms(prec ) = 0.25133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8760
  2.5030  1.3782  1.3782  0.8394  0.1865  0.5306  0.4158  0.3137  0.3388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74444276
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.65575284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97331651
  PAW double counting   =     11045.45939729   -10739.23154511
  entropy T*S    EENTRO =        -0.02505980
  eigenvalues    EBANDS =      -441.18520442
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26455389 eV

  energy without entropy =      -80.23949409  energy(sigma->0) =      -80.25202399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9037: real time      2.9047
     EDDAV:  cpu time      1.9021: real time      1.9024
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3358: real time      0.3358
    MIXING:  cpu time      0.1148: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time      5.3679: real time      5.3693

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1279188E-04  (-0.1310073E-07)
 number of electron     127.0000010 magnetization       1.1409089
 augmentation part       37.9345022 magnetization       0.5912112

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030185 electrons x Angstroem
 Tr[quadrupol]      -639.825074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000151 eV
 added-field ion interaction         -0.378808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16495E-03    rms(broyden)= 0.16495E-03
  rms(prec ) = 0.17699E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9065
  2.5782  1.8616  1.1243  1.1243  0.6450  0.1865  0.4999  0.3116  0.3866  0.3476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74370725
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.64725023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97325879
  PAW double counting   =     11045.47007035   -10739.24224081
  entropy T*S    EENTRO =        -0.02505969
  eigenvalues    EBANDS =      -441.19290404
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26456668 eV

  energy without entropy =      -80.23950699  energy(sigma->0) =      -80.25203684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.9038: real time      2.9042
     EDDAV:  cpu time      1.8936: real time      1.8938
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3380: real time      0.3380
    MIXING:  cpu time      0.1156: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time      5.3616: real time      5.3624

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1252733E-04  (-0.6445370E-08)
 number of electron     127.0000010 magnetization       1.1413850
 augmentation part       37.9344998 magnetization       0.5916317

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030262 electrons x Angstroem
 Tr[quadrupol]      -639.824562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000152 eV
 added-field ion interaction         -0.379770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12579E-03    rms(broyden)= 0.12579E-03
  rms(prec ) = 0.13633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9729
  2.8495  2.2232  1.2654  1.2654  0.7754  0.6164  0.1865  0.4854  0.3810  0.3118
  0.3417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74274502
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.63758570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97318656
  PAW double counting   =     11045.47330354   -10739.24545068
  entropy T*S    EENTRO =        -0.02506041
  eigenvalues    EBANDS =      -441.20156925
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26457921 eV

  energy without entropy =      -80.23951880  energy(sigma->0) =      -80.25204900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9076: real time      2.9080
     EDDAV:  cpu time      1.9305: real time      1.9309
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3329
    MIXING:  cpu time      0.1174: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      5.3996: real time      5.4005

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1341438E-04  (-0.5057486E-08)
 number of electron     127.0000010 magnetization       1.1418876
 augmentation part       37.9345033 magnetization       0.5920241

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030368 electrons x Angstroem
 Tr[quadrupol]      -639.823912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction         -0.381109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12967E-03    rms(broyden)= 0.12967E-03
  rms(prec ) = 0.14820E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0546
  3.6913  2.3960  1.4007  1.4007  0.8790  0.6440  0.5886  0.1865  0.4301  0.3887
  0.3124  0.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74140520
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.62617432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97313651
  PAW double counting   =     11045.47483710   -10739.24698041
  entropy T*S    EENTRO =        -0.02506166
  eigenvalues    EBANDS =      -441.21160675
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26459262 eV

  energy without entropy =      -80.23953097  energy(sigma->0) =      -80.25206180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9036: real time      2.9041
     EDDAV:  cpu time      1.9161: real time      1.9163
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3328
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      5.3835: real time      5.3844

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1138771E-04  (-0.4627263E-08)
 number of electron     127.0000010 magnetization       1.1423763
 augmentation part       37.9345058 magnetization       0.5924570

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030476 electrons x Angstroem
 Tr[quadrupol]      -639.823236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000154 eV
 added-field ion interaction         -0.382457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10187E-03    rms(broyden)= 0.10187E-03
  rms(prec ) = 0.12534E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2109
  5.7629  2.4593  1.4941  1.2357  1.1306  0.8974  0.6278  0.1865  0.4983  0.4213
  0.3804  0.3121  0.3359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74005536
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.61498755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97310025
  PAW double counting   =     11045.47609161   -10739.24823202
  entropy T*S    EENTRO =        -0.02506210
  eigenvalues    EBANDS =      -441.22142126
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26460401 eV

  energy without entropy =      -80.23954191  energy(sigma->0) =      -80.25207296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9033: real time      2.9037
     EDDAV:  cpu time      1.9451: real time      1.9454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3336
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      5.4147: real time      5.4155

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.8080846E-05  (-0.4913315E-08)
 number of electron     127.0000010 magnetization       1.1425214
 augmentation part       37.9345029 magnetization       0.5925595

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030570 electrons x Angstroem
 Tr[quadrupol]      -639.822607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000155 eV
 added-field ion interaction         -0.383638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43645E-04    rms(broyden)= 0.43645E-04
  rms(prec ) = 0.53387E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2844
  7.0439  2.5159  1.6535  1.2565  1.2565  0.8487  0.7327  0.1865  0.5666  0.4819
  0.3121  0.4121  0.3788  0.3357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73887408
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.60536832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97305828
  PAW double counting   =     11045.47906258   -10739.25120379
  entropy T*S    EENTRO =        -0.02506307
  eigenvalues    EBANDS =      -441.22982356
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26461209 eV

  energy without entropy =      -80.23954903  energy(sigma->0) =      -80.25208056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9044: real time      2.9050
     EDDAV:  cpu time      1.8792: real time      1.8800
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8965: real time      4.8980

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.9129799E-06  (-0.1017983E-08)
 number of electron     127.0000010 magnetization       1.1425214
 augmentation part       37.9345029 magnetization       0.5925595

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030602 electrons x Angstroem
 Tr[quadrupol]      -639.822401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000155 eV
 added-field ion interaction         -0.384034 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73847754
  Ewald energy   TEWEN  =     28779.43787888
  -Hartree energ DENC   =    -38256.60274733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97304694
  PAW double counting   =     11045.47913079   -10739.25127277
  entropy T*S    EENTRO =        -0.02506314
  eigenvalues    EBANDS =      -441.23203673
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26461301 eV

  energy without entropy =      -80.23954986  energy(sigma->0) =      -80.25208143


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7338       2 -73.7329       3 -73.7379       4 -73.7614       5 -74.1163
       6 -73.9374       7 -74.1124       8 -74.1117       9 -74.6284      10 -73.6236
      11 -73.6151      12 -73.6146      13 -75.1963      14 -38.9884
 
 
 
 E-fermi :   0.0731     XC(G=0):  -5.6298     alpha+bet : -5.6942

 val. band max:        0.0501510763   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0766285785   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0264775022
 Fermi energy:         0.0731457157

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8503      1.00000
      2      -9.1632      1.00000
      3      -7.5802      1.00000
      4      -7.0656      1.00000
      5      -6.8033      1.00000
      6      -6.5813      1.00000
      7      -6.5668      1.00000
      8      -6.4880      1.00000
      9      -6.3458      1.00000
     10      -6.3426      1.00000
     11      -6.2927      1.00000
     12      -5.9069      1.00000
     13      -5.9028      1.00000
     14      -5.8347      1.00000
     15      -5.7622      1.00000
     16      -5.7479      1.00000
     17      -5.6643      1.00000
     18      -4.6408      1.00000
     19      -4.5351      1.00000
     20      -4.1191      1.00000
     21      -3.9976      1.00000
     22      -3.9595      1.00000
     23      -3.8898      1.00000
     24      -3.7624      1.00000
     25      -3.6301      1.00000
     26      -3.6290      1.00000
     27      -3.5217      1.00000
     28      -3.3136      1.00000
     29      -3.3096      1.00000
     30      -3.1863      1.00000
     31      -3.1847      1.00000
     32      -2.9725      1.00000
     33      -2.9138      1.00000
     34      -2.8552      1.00000
     35      -2.8370      1.00000
     36      -2.4114      1.00000
     37      -2.2487      1.00000
     38      -2.2102      1.00000
     39      -1.9031      1.00000
     40      -1.5459      1.00000
     41      -1.4371      1.00000
     42      -1.3982      1.00000
     43      -1.3957      1.00000
     44      -1.3492      1.00000
     45      -1.3297      1.00000
     46      -1.3081      1.00000
     47      -0.9286      1.00000
     48      -0.7576      1.00000
     49      -0.6780      1.00000
     50      -0.6131      1.00000
     51      -0.3674      1.00000
     52      -0.3327      1.00000
     53      -0.2565      1.00000
     54      -0.1995      1.00000
     55      -0.1925      1.00000
     56      -0.1057      1.00000
     57      -0.1018      1.00000
     58       0.0445      0.79096
     59       0.0766      0.46076
     60       0.0774      0.45248
     61       0.2170      0.00002
     62       0.2678      0.00000
     63       0.2718      0.00000
     64       0.3916      0.00000
     65       0.3924      0.00000
     66       0.3929      0.00000
     67       0.4837      0.00000
     68       0.9898      0.00000
     69       1.1492      0.00000
     70       1.2814      0.00000
     71       1.6217      0.00000
     72       2.7183      0.00000
     73       2.7568      0.00000
     74       2.7834      0.00000
     75       2.7930      0.00000
     76       2.8164      0.00000
     77       2.8568      0.00000
     78       5.2495      0.00000
     79       5.6539      0.00000
     80       5.8543      0.00000
     81       5.8860      0.00000
     82       5.9482      0.00000
     83       6.0764      0.00000
     84       6.1087      0.00000
     85       6.4214      0.00000
     86       6.4527      0.00000
     87       6.8074      0.00000
     88       6.8558      0.00000
     89       7.7450      0.00000
     90       7.9650      0.00000
     91       8.5453      0.00000
     92       9.1806      0.00000
     93       9.4348      0.00000
     94       9.8200      0.00000
     95      10.1611      0.00000
     96      10.6142      0.00000
     97      10.7847      0.00000
     98      10.9058      0.00000
     99      11.0355      0.00000
    100      11.0499      0.00000
    101      11.0942      0.00000
    102      11.1441      0.00000
    103      11.2470      0.00000
    104      11.5058      0.00000
    105      11.9773      0.00000
    106      12.0494      0.00000
    107      12.1097      0.00000
    108      12.2367      0.00000
    109      12.4412      0.00000
    110      12.4775      0.00000
    111      12.5532      0.00000
    112      12.7687      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8489      1.00000
      2      -7.4087      1.00000
      3      -7.3120      1.00000
      4      -6.6939      1.00000
      5      -6.0713      1.00000
      6      -6.0091      1.00000
      7      -5.7057      1.00000
      8      -5.6388      1.00000
      9      -5.5182      1.00000
     10      -5.5132      1.00000
     11      -5.3573      1.00000
     12      -5.3198      1.00000
     13      -5.0456      1.00000
     14      -5.0059      1.00000
     15      -4.8111      1.00000
     16      -4.7103      1.00000
     17      -4.6355      1.00000
     18      -4.6150      1.00000
     19      -4.3865      1.00000
     20      -4.2979      1.00000
     21      -4.2177      1.00000
     22      -4.1685      1.00000
     23      -4.1375      1.00000
     24      -4.1030      1.00000
     25      -3.9385      1.00000
     26      -3.7129      1.00000
     27      -3.6114      1.00000
     28      -3.5871      1.00000
     29      -3.4848      1.00000
     30      -3.3678      1.00000
     31      -3.3335      1.00000
     32      -3.2975      1.00000
     33      -3.1799      1.00000
     34      -3.0501      1.00000
     35      -3.0155      1.00000
     36      -2.9726      1.00000
     37      -2.9378      1.00000
     38      -2.9068      1.00000
     39      -2.8261      1.00000
     40      -2.6552      1.00000
     41      -2.6147      1.00000
     42      -2.5200      1.00000
     43      -2.4273      1.00000
     44      -2.1753      1.00000
     45      -2.1539      1.00000
     46      -2.0727      1.00000
     47      -1.8469      1.00000
     48      -1.8349      1.00000
     49      -1.7468      1.00000
     50      -1.7311      1.00000
     51      -1.6263      1.00000
     52      -1.5833      1.00000
     53      -1.5360      1.00000
     54      -1.4568      1.00000
     55      -1.4465      1.00000
     56      -1.2923      1.00000
     57      -0.9131      1.00000
     58      -0.8763      1.00000
     59      -0.8173      1.00000
     60      -0.7355      1.00000
     61      -0.5306      1.00000
     62      -0.4655      1.00000
     63      -0.2113      1.00000
     64      -0.1322      1.00000
     65      -0.0420      0.99944
     66       0.0387      0.83531
     67       0.1258      0.06826
     68       0.4885      0.00000
     69       1.5147      0.00000
     70       2.0472      0.00000
     71       2.1322      0.00000
     72       2.1862      0.00000
     73       3.0143      0.00000
     74       3.0282      0.00000
     75       4.5645      0.00000
     76       4.6929      0.00000
     77       4.8257      0.00000
     78       5.4445      0.00000
     79       6.3702      0.00000
     80       6.8368      0.00000
     81       7.2857      0.00000
     82       7.4273      0.00000
     83       7.5040      0.00000
     84       7.5700      0.00000
     85       7.8006      0.00000
     86       7.9052      0.00000
     87       7.9913      0.00000
     88       8.0127      0.00000
     89       8.2924      0.00000
     90       8.5824      0.00000
     91       9.1791      0.00000
     92       9.4213      0.00000
     93       9.4623      0.00000
     94       9.6301      0.00000
     95       9.7062      0.00000
     96       9.8552      0.00000
     97       9.9893      0.00000
     98      10.0736      0.00000
     99      10.5001      0.00000
    100      10.6577      0.00000
    101      10.9532      0.00000
    102      11.0816      0.00000
    103      11.4553      0.00000
    104      11.5407      0.00000
    105      11.8726      0.00000
    106      12.1159      0.00000
    107      12.2615      0.00000
    108      12.5331      0.00000
    109      12.5667      0.00000
    110      12.7003      0.00000
    111      12.7886      0.00000
    112      12.8677      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8489      1.00000
      2      -7.4130      1.00000
      3      -7.3171      1.00000
      4      -6.6747      1.00000
      5      -6.0625      1.00000
      6      -6.0449      1.00000
      7      -5.6848      1.00000
      8      -5.6148      1.00000
      9      -5.5191      1.00000
     10      -5.4996      1.00000
     11      -5.3628      1.00000
     12      -5.3141      1.00000
     13      -5.0548      1.00000
     14      -5.0053      1.00000
     15      -4.8975      1.00000
     16      -4.7268      1.00000
     17      -4.6329      1.00000
     18      -4.6008      1.00000
     19      -4.4206      1.00000
     20      -4.3158      1.00000
     21      -4.2024      1.00000
     22      -4.1678      1.00000
     23      -4.1261      1.00000
     24      -4.0839      1.00000
     25      -3.8566      1.00000
     26      -3.7031      1.00000
     27      -3.6231      1.00000
     28      -3.5841      1.00000
     29      -3.4691      1.00000
     30      -3.3642      1.00000
     31      -3.3342      1.00000
     32      -3.3020      1.00000
     33      -3.1799      1.00000
     34      -3.0456      1.00000
     35      -3.0124      1.00000
     36      -2.9738      1.00000
     37      -2.9397      1.00000
     38      -2.9011      1.00000
     39      -2.8037      1.00000
     40      -2.6560      1.00000
     41      -2.6192      1.00000
     42      -2.5235      1.00000
     43      -2.5119      1.00000
     44      -2.1728      1.00000
     45      -2.1535      1.00000
     46      -2.0636      1.00000
     47      -1.8497      1.00000
     48      -1.8267      1.00000
     49      -1.7422      1.00000
     50      -1.7295      1.00000
     51      -1.6263      1.00000
     52      -1.5894      1.00000
     53      -1.5242      1.00000
     54      -1.4570      1.00000
     55      -1.4557      1.00000
     56      -1.2896      1.00000
     57      -0.9155      1.00000
     58      -0.8644      1.00000
     59      -0.8179      1.00000
     60      -0.7368      1.00000
     61      -0.5347      1.00000
     62      -0.4566      1.00000
     63      -0.2142      1.00000
     64      -0.1362      1.00000
     65      -0.0413      0.99940
     66       0.0397      0.82758
     67       0.1301      0.05363
     68       0.4786      0.00000
     69       1.5135      0.00000
     70       2.0466      0.00000
     71       2.1315      0.00000
     72       2.1818      0.00000
     73       3.0156      0.00000
     74       3.0282      0.00000
     75       4.5237      0.00000
     76       4.7146      0.00000
     77       4.8259      0.00000
     78       5.4672      0.00000
     79       6.3823      0.00000
     80       6.8361      0.00000
     81       7.2862      0.00000
     82       7.4373      0.00000
     83       7.4968      0.00000
     84       7.5740      0.00000
     85       7.7906      0.00000
     86       7.9367      0.00000
     87       7.9855      0.00000
     88       8.0072      0.00000
     89       8.3245      0.00000
     90       8.5210      0.00000
     91       9.1315      0.00000
     92       9.3934      0.00000
     93       9.5236      0.00000
     94       9.6508      0.00000
     95       9.7126      0.00000
     96       9.8886      0.00000
     97      10.0060      0.00000
     98      10.0347      0.00000
     99      10.4591      0.00000
    100      10.6316      0.00000
    101      10.9560      0.00000
    102      11.0637      0.00000
    103      11.3745      0.00000
    104      11.6146      0.00000
    105      11.9243      0.00000
    106      12.1484      0.00000
    107      12.3041      0.00000
    108      12.4871      0.00000
    109      12.6852      0.00000
    110      12.7116      0.00000
    111      12.7521      0.00000
    112      12.8383      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8491      1.00000
      2      -7.4140      1.00000
      3      -7.3108      1.00000
      4      -6.6773      1.00000
      5      -6.0718      1.00000
      6      -6.0381      1.00000
      7      -5.6978      1.00000
      8      -5.6305      1.00000
      9      -5.5186      1.00000
     10      -5.5007      1.00000
     11      -5.3724      1.00000
     12      -5.2839      1.00000
     13      -5.0473      1.00000
     14      -5.0003      1.00000
     15      -4.8561      1.00000
     16      -4.7322      1.00000
     17      -4.6384      1.00000
     18      -4.5922      1.00000
     19      -4.4102      1.00000
     20      -4.2585      1.00000
     21      -4.2290      1.00000
     22      -4.1697      1.00000
     23      -4.1179      1.00000
     24      -4.0204      1.00000
     25      -3.9518      1.00000
     26      -3.7847      1.00000
     27      -3.5957      1.00000
     28      -3.5656      1.00000
     29      -3.4643      1.00000
     30      -3.3648      1.00000
     31      -3.3315      1.00000
     32      -3.2980      1.00000
     33      -3.1723      1.00000
     34      -3.0436      1.00000
     35      -3.0204      1.00000
     36      -2.9896      1.00000
     37      -2.9400      1.00000
     38      -2.9092      1.00000
     39      -2.7954      1.00000
     40      -2.6528      1.00000
     41      -2.6509      1.00000
     42      -2.5613      1.00000
     43      -2.5188      1.00000
     44      -2.2132      1.00000
     45      -2.1631      1.00000
     46      -2.1393      1.00000
     47      -1.8471      1.00000
     48      -1.8157      1.00000
     49      -1.7525      1.00000
     50      -1.7275      1.00000
     51      -1.6203      1.00000
     52      -1.5833      1.00000
     53      -1.4566      1.00000
     54      -1.4538      1.00000
     55      -1.4153      1.00000
     56      -1.0538      1.00000
     57      -1.0415      1.00000
     58      -0.8979      1.00000
     59      -0.8430      1.00000
     60      -0.8108      1.00000
     61      -0.5032      1.00000
     62      -0.3694      1.00000
     63      -0.2124      1.00000
     64      -0.1735      1.00000
     65      -0.0430      0.99949
     66       0.0502      0.74228
     67       0.1294      0.05569
     68       0.4788      0.00000
     69       1.5494      0.00000
     70       2.0370      0.00000
     71       2.1174      0.00000
     72       2.1475      0.00000
     73       2.9845      0.00000
     74       3.0361      0.00000
     75       4.5314      0.00000
     76       4.6431      0.00000
     77       4.8289      0.00000
     78       5.4361      0.00000
     79       6.4522      0.00000
     80       6.7471      0.00000
     81       7.4078      0.00000
     82       7.4322      0.00000
     83       7.4588      0.00000
     84       7.4998      0.00000
     85       7.7280      0.00000
     86       7.9240      0.00000
     87       7.9912      0.00000
     88       8.0210      0.00000
     89       8.3203      0.00000
     90       8.6668      0.00000
     91       9.1621      0.00000
     92       9.3718      0.00000
     93       9.5558      0.00000
     94       9.7017      0.00000
     95       9.7701      0.00000
     96       9.7945      0.00000
     97       9.9856      0.00000
     98      10.2117      0.00000
     99      10.4936      0.00000
    100      10.6836      0.00000
    101      11.0224      0.00000
    102      11.1711      0.00000
    103      11.4465      0.00000
    104      11.6678      0.00000
    105      11.8814      0.00000
    106      12.0884      0.00000
    107      12.3824      0.00000
    108      12.4239      0.00000
    109      12.5940      0.00000
    110      12.6982      0.00000
    111      12.8203      0.00000
    112      12.8608      0.00000
 Fermi energy:         0.0731457157

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8374      1.00000
      2      -9.1470      1.00000
      3      -7.5731      1.00000
      4      -7.0203      1.00000
      5      -6.7722      1.00000
      6      -6.5009      1.00000
      7      -6.4770      1.00000
      8      -6.4197      1.00000
      9      -6.3130      1.00000
     10      -6.3101      1.00000
     11      -6.2557      1.00000
     12      -5.8892      1.00000
     13      -5.8855      1.00000
     14      -5.8175      1.00000
     15      -5.7053      1.00000
     16      -5.6905      1.00000
     17      -5.6071      1.00000
     18      -4.6166      1.00000
     19      -4.5148      1.00000
     20      -4.0952      1.00000
     21      -3.9478      1.00000
     22      -3.8972      1.00000
     23      -3.8221      1.00000
     24      -3.6878      1.00000
     25      -3.5074      1.00000
     26      -3.5068      1.00000
     27      -3.4589      1.00000
     28      -3.2604      1.00000
     29      -3.2546      1.00000
     30      -3.1610      1.00000
     31      -3.1594      1.00000
     32      -2.9482      1.00000
     33      -2.8471      1.00000
     34      -2.7849      1.00000
     35      -2.7824      1.00000
     36      -2.3755      1.00000
     37      -2.2254      1.00000
     38      -2.1852      1.00000
     39      -1.8317      1.00000
     40      -1.5144      1.00000
     41      -1.3908      1.00000
     42      -1.3285      1.00000
     43      -1.3257      1.00000
     44      -1.3083      1.00000
     45      -1.2705      1.00000
     46      -1.2343      1.00000
     47      -0.8852      1.00000
     48      -0.7267      1.00000
     49      -0.6491      1.00000
     50      -0.5669      1.00000
     51      -0.2988      1.00000
     52      -0.2674      1.00000
     53      -0.2024      1.00000
     54      -0.1508      1.00000
     55      -0.1436      1.00000
     56      -0.0414      0.99940
     57      -0.0379      0.99916
     58       0.2024      0.00013
     59       0.2155      0.00003
     60       0.2182      0.00002
     61       0.2668      0.00000
     62       0.3011      0.00000
     63       0.3050      0.00000
     64       0.4367      0.00000
     65       0.4721      0.00000
     66       0.4751      0.00000
     67       0.5051      0.00000
     68       1.0078      0.00000
     69       1.1567      0.00000
     70       1.2916      0.00000
     71       1.6377      0.00000
     72       2.7523      0.00000
     73       2.7998      0.00000
     74       2.8158      0.00000
     75       2.8362      0.00000
     76       2.8731      0.00000
     77       2.8984      0.00000
     78       5.2586      0.00000
     79       5.6583      0.00000
     80       5.8776      0.00000
     81       5.9141      0.00000
     82       6.0088      0.00000
     83       6.1034      0.00000
     84       6.1337      0.00000
     85       6.4493      0.00000
     86       6.4903      0.00000
     87       6.8563      0.00000
     88       6.9060      0.00000
     89       7.7765      0.00000
     90       7.9740      0.00000
     91       8.5658      0.00000
     92       9.1924      0.00000
     93       9.4473      0.00000
     94       9.8332      0.00000
     95      10.1871      0.00000
     96      10.6338      0.00000
     97      10.8025      0.00000
     98      10.9175      0.00000
     99      11.0437      0.00000
    100      11.0560      0.00000
    101      11.1006      0.00000
    102      11.1486      0.00000
    103      11.2595      0.00000
    104      11.5130      0.00000
    105      11.9862      0.00000
    106      12.0541      0.00000
    107      12.1149      0.00000
    108      12.2444      0.00000
    109      12.4476      0.00000
    110      12.4842      0.00000
    111      12.5621      0.00000
    112      12.7819      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8359      1.00000
      2      -7.3891      1.00000
      3      -7.2898      1.00000
      4      -6.6821      1.00000
      5      -6.0511      1.00000
      6      -5.9842      1.00000
      7      -5.6570      1.00000
      8      -5.5724      1.00000
      9      -5.4806      1.00000
     10      -5.4679      1.00000
     11      -5.3128      1.00000
     12      -5.2737      1.00000
     13      -4.9602      1.00000
     14      -4.9011      1.00000
     15      -4.7560      1.00000
     16      -4.6672      1.00000
     17      -4.5959      1.00000
     18      -4.5767      1.00000
     19      -4.3507      1.00000
     20      -4.2694      1.00000
     21      -4.1457      1.00000
     22      -4.1097      1.00000
     23      -4.0768      1.00000
     24      -4.0508      1.00000
     25      -3.8727      1.00000
     26      -3.6610      1.00000
     27      -3.5802      1.00000
     28      -3.5380      1.00000
     29      -3.4461      1.00000
     30      -3.3188      1.00000
     31      -3.3031      1.00000
     32      -3.2458      1.00000
     33      -3.1530      1.00000
     34      -3.0083      1.00000
     35      -2.9806      1.00000
     36      -2.9303      1.00000
     37      -2.9019      1.00000
     38      -2.8712      1.00000
     39      -2.7780      1.00000
     40      -2.6108      1.00000
     41      -2.5465      1.00000
     42      -2.4417      1.00000
     43      -2.3982      1.00000
     44      -2.0931      1.00000
     45      -2.0455      1.00000
     46      -1.9928      1.00000
     47      -1.8080      1.00000
     48      -1.7863      1.00000
     49      -1.7147      1.00000
     50      -1.6744      1.00000
     51      -1.5880      1.00000
     52      -1.5282      1.00000
     53      -1.5029      1.00000
     54      -1.4062      1.00000
     55      -1.3819      1.00000
     56      -1.2316      1.00000
     57      -0.8561      1.00000
     58      -0.7880      1.00000
     59      -0.7715      1.00000
     60      -0.6757      1.00000
     61      -0.4839      1.00000
     62      -0.4028      1.00000
     63      -0.1583      1.00000
     64      -0.0773      0.99999
     65       0.0275      0.90142
     66       0.1622      0.00587
     67       0.2168      0.00002
     68       0.5434      0.00000
     69       1.5648      0.00000
     70       2.1187      0.00000
     71       2.1947      0.00000
     72       2.2390      0.00000
     73       3.0415      0.00000
     74       3.0612      0.00000
     75       4.5865      0.00000
     76       4.7242      0.00000
     77       4.8630      0.00000
     78       5.4788      0.00000
     79       6.3812      0.00000
     80       6.8468      0.00000
     81       7.2904      0.00000
     82       7.4653      0.00000
     83       7.5372      0.00000
     84       7.5813      0.00000
     85       7.8126      0.00000
     86       7.9158      0.00000
     87       8.0081      0.00000
     88       8.0359      0.00000
     89       8.3167      0.00000
     90       8.6069      0.00000
     91       9.1919      0.00000
     92       9.4371      0.00000
     93       9.4777      0.00000
     94       9.6416      0.00000
     95       9.7225      0.00000
     96       9.8671      0.00000
     97      10.0003      0.00000
     98      10.0828      0.00000
     99      10.5091      0.00000
    100      10.6700      0.00000
    101      10.9621      0.00000
    102      11.0907      0.00000
    103      11.4668      0.00000
    104      11.5525      0.00000
    105      11.8842      0.00000
    106      12.1343      0.00000
    107      12.2797      0.00000
    108      12.5453      0.00000
    109      12.5793      0.00000
    110      12.7122      0.00000
    111      12.8064      0.00000
    112      12.8843      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8359      1.00000
      2      -7.3932      1.00000
      3      -7.2951      1.00000
      4      -6.6632      1.00000
      5      -6.0432      1.00000
      6      -6.0184      1.00000
      7      -5.6319      1.00000
      8      -5.5537      1.00000
      9      -5.4805      1.00000
     10      -5.4546      1.00000
     11      -5.3172      1.00000
     12      -5.2678      1.00000
     13      -4.9765      1.00000
     14      -4.9007      1.00000
     15      -4.8397      1.00000
     16      -4.6841      1.00000
     17      -4.5960      1.00000
     18      -4.5626      1.00000
     19      -4.3683      1.00000
     20      -4.2869      1.00000
     21      -4.1277      1.00000
     22      -4.1119      1.00000
     23      -4.0944      1.00000
     24      -4.0027      1.00000
     25      -3.7967      1.00000
     26      -3.6563      1.00000
     27      -3.5961      1.00000
     28      -3.5301      1.00000
     29      -3.4331      1.00000
     30      -3.3148      1.00000
     31      -3.3016      1.00000
     32      -3.2465      1.00000
     33      -3.1540      1.00000
     34      -3.0044      1.00000
     35      -2.9779      1.00000
     36      -2.9315      1.00000
     37      -2.9030      1.00000
     38      -2.8653      1.00000
     39      -2.7553      1.00000
     40      -2.6100      1.00000
     41      -2.5558      1.00000
     42      -2.4819      1.00000
     43      -2.4450      1.00000
     44      -2.0880      1.00000
     45      -2.0456      1.00000
     46      -1.9873      1.00000
     47      -1.8037      1.00000
     48      -1.7835      1.00000
     49      -1.7105      1.00000
     50      -1.6725      1.00000
     51      -1.5883      1.00000
     52      -1.5350      1.00000
     53      -1.4917      1.00000
     54      -1.4064      1.00000
     55      -1.3892      1.00000
     56      -1.2290      1.00000
     57      -0.8581      1.00000
     58      -0.7764      1.00000
     59      -0.7717      1.00000
     60      -0.6780      1.00000
     61      -0.4869      1.00000
     62      -0.3955      1.00000
     63      -0.1628      1.00000
     64      -0.0795      0.99999
     65       0.0282      0.89802
     66       0.1656      0.00447
     67       0.2198      0.00002
     68       0.5319      0.00000
     69       1.5644      0.00000
     70       2.1185      0.00000
     71       2.1936      0.00000
     72       2.2349      0.00000
     73       3.0397      0.00000
     74       3.0640      0.00000
     75       4.5467      0.00000
     76       4.7464      0.00000
     77       4.8628      0.00000
     78       5.4991      0.00000
     79       6.3960      0.00000
     80       6.8446      0.00000
     81       7.2932      0.00000
     82       7.4745      0.00000
     83       7.5310      0.00000
     84       7.5822      0.00000
     85       7.8034      0.00000
     86       7.9479      0.00000
     87       8.0021      0.00000
     88       8.0296      0.00000
     89       8.3491      0.00000
     90       8.5440      0.00000
     91       9.1478      0.00000
     92       9.4084      0.00000
     93       9.5391      0.00000
     94       9.6651      0.00000
     95       9.7255      0.00000
     96       9.8986      0.00000
     97      10.0166      0.00000
     98      10.0453      0.00000
     99      10.4684      0.00000
    100      10.6442      0.00000
    101      10.9661      0.00000
    102      11.0717      0.00000
    103      11.3835      0.00000
    104      11.6270      0.00000
    105      11.9395      0.00000
    106      12.1665      0.00000
    107      12.3183      0.00000
    108      12.5001      0.00000
    109      12.6976      0.00000
    110      12.7236      0.00000
    111      12.7682      0.00000
    112      12.8582      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8361      1.00000
      2      -7.3944      1.00000
      3      -7.2890      1.00000
      4      -6.6652      1.00000
      5      -6.0528      1.00000
      6      -6.0130      1.00000
      7      -5.6488      1.00000
      8      -5.5680      1.00000
      9      -5.4773      1.00000
     10      -5.4582      1.00000
     11      -5.3275      1.00000
     12      -5.2375      1.00000
     13      -4.9627      1.00000
     14      -4.8965      1.00000
     15      -4.7997      1.00000
     16      -4.6906      1.00000
     17      -4.5985      1.00000
     18      -4.5548      1.00000
     19      -4.3666      1.00000
     20      -4.2099      1.00000
     21      -4.1723      1.00000
     22      -4.1033      1.00000
     23      -4.0814      1.00000
     24      -3.9541      1.00000
     25      -3.8994      1.00000
     26      -3.7271      1.00000
     27      -3.5679      1.00000
     28      -3.5097      1.00000
     29      -3.4304      1.00000
     30      -3.3130      1.00000
     31      -3.3032      1.00000
     32      -3.2438      1.00000
     33      -3.1464      1.00000
     34      -3.0009      1.00000
     35      -2.9817      1.00000
     36      -2.9479      1.00000
     37      -2.9035      1.00000
     38      -2.8743      1.00000
     39      -2.7464      1.00000
     40      -2.6179      1.00000
     41      -2.6050      1.00000
     42      -2.5099      1.00000
     43      -2.4400      1.00000
     44      -2.1552      1.00000
     45      -2.0617      1.00000
     46      -2.0154      1.00000
     47      -1.7954      1.00000
     48      -1.7826      1.00000
     49      -1.7018      1.00000
     50      -1.6856      1.00000
     51      -1.5837      1.00000
     52      -1.5279      1.00000
     53      -1.4020      1.00000
     54      -1.3946      1.00000
     55      -1.3791      1.00000
     56      -0.9907      1.00000
     57      -0.9802      1.00000
     58      -0.8330      1.00000
     59      -0.7668      1.00000
     60      -0.7603      1.00000
     61      -0.4508      1.00000
     62      -0.3199      1.00000
     63      -0.1581      1.00000
     64      -0.1150      1.00000
     65       0.0273      0.90272
     66       0.1687      0.00342
     67       0.2201      0.00002
     68       0.5325      0.00000
     69       1.5989      0.00000
     70       2.0971      0.00000
     71       2.1804      0.00000
     72       2.2078      0.00000
     73       3.0066      0.00000
     74       3.0733      0.00000
     75       4.5586      0.00000
     76       4.6664      0.00000
     77       4.8668      0.00000
     78       5.4715      0.00000
     79       6.4657      0.00000
     80       6.7566      0.00000
     81       7.4180      0.00000
     82       7.4397      0.00000
     83       7.4931      0.00000
     84       7.5327      0.00000
     85       7.7397      0.00000
     86       7.9353      0.00000
     87       8.0094      0.00000
     88       8.0447      0.00000
     89       8.3446      0.00000
     90       8.6932      0.00000
     91       9.1731      0.00000
     92       9.3881      0.00000
     93       9.5738      0.00000
     94       9.7145      0.00000
     95       9.7806      0.00000
     96       9.8083      0.00000
     97       9.9963      0.00000
     98      10.2203      0.00000
     99      10.5030      0.00000
    100      10.6956      0.00000
    101      11.0307      0.00000
    102      11.1802      0.00000
    103      11.4582      0.00000
    104      11.6802      0.00000
    105      11.8935      0.00000
    106      12.1054      0.00000
    107      12.3977      0.00000
    108      12.4379      0.00000
    109      12.6094      0.00000
    110      12.7093      0.00000
    111      12.8362      0.00000
    112      12.8802      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.004
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.004   0.003  -6.604
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.789   0.005  -0.004  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.004   0.003  -6.604   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.501   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.852   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.771   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.543   0.019  -0.066  -0.181  -0.007  -1.710  -0.014   0.044   0.006   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.626   0.070  -0.047  -0.209  -0.011  -2.690  -0.044   0.031   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.066   0.070   4.461   0.135  -0.040   0.047  -0.045  -2.920  -0.087   0.028   1.040  -0.174   0.005  -0.380   0.001   0.000
 -0.181  -0.047   0.135   4.578   0.015   0.020   0.031  -0.085  -2.658  -0.008   0.054  -0.021  -0.001  -0.009  -0.278   0.000
 -0.007  -0.209  -0.040   0.015   2.550   0.005   0.026   0.026  -0.011  -1.715  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.710  -0.011   0.047   0.020   0.005   2.470   0.008  -0.032   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.014  -2.690  -0.045   0.031   0.026   0.008   2.642   0.029  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.044  -0.044  -2.920  -0.085   0.026  -0.032   0.029   3.156   0.056  -0.018  -0.832   0.083  -0.003   0.418  -0.001   0.000
  0.006   0.031  -0.087  -2.658  -0.011   0.108  -0.021   0.056   2.619   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.038   0.028  -0.008  -1.715  -0.003   0.095  -0.018   0.006   2.472   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.040   0.054  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.416  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.001  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.001  -0.278   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.028   0.120   0.033   0.063  -0.116  -0.017  -0.074  -0.020  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.003   0.034   0.005  -0.019  -0.033   0.002  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.120  -0.003   0.190  -0.009   0.072  -0.081   0.002  -0.111   0.006  -0.048   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.033   0.034  -0.009   0.095   0.028  -0.022  -0.022   0.006  -0.055  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.005   0.072   0.028   0.110  -0.043  -0.003  -0.044  -0.017  -0.066   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.019  -0.081  -0.022  -0.043   0.067   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.002  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.002   0.001  -0.001  -0.001   0.000  -0.000
 -0.074   0.002  -0.111   0.006  -0.044   0.048  -0.001   0.059  -0.004   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.006  -0.055  -0.017   0.012   0.014  -0.004   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.048  -0.019  -0.066   0.029   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.003   0.022  -0.006   0.009  -0.009   0.002  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.102        -0.101
    CHARGE:  cpu time      0.4035: real time      0.4036
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7243: real time      2.7247
    STRESS:  cpu time      4.4633: real time      4.4637
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1228: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35525.12676 35446.00922-42191.71167    -0.87483     0.10957    19.99029
  Hartree 37530.28616 37515.29865-36788.98519    -0.16783     0.06567     2.23469
  E(xc)    -562.77799  -563.14441  -568.82367    -0.00660    -0.00661     0.09466
  Local  -75268.36379-75198.14090 76650.24372     0.76527    -0.29027   -16.35350
  n-local    19.20252    19.39599    18.86529    -0.01420    -0.00689    -0.33882
  augment   623.11079   624.79221   665.97616     0.05576     0.05607    -0.14902
  Kinetic  1843.10245  1865.77766  1952.95761     0.27103     0.10235    -5.31777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.19044   -18.88893     9.64492     0.02861     0.02989     0.16053
  in kB     -56.27939   -55.39515    28.28545     0.08391     0.08765     0.47080
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.493E-01 0.167E-01 0.187E+04   -.993E-01 -.366E-01 -.187E+04   0.307E-01 0.150E-01 -.118E+01   -.384E-05 -.299E-04 0.109E-02
   -.579E-01 -.149E-01 0.187E+04   0.993E-01 -.329E-01 -.187E+04   -.250E-01 0.315E-01 -.117E+01   0.363E-05 -.287E-04 0.113E-02
   -.374E-01 -.359E-01 0.187E+04   0.343E-02 0.921E-01 -.187E+04   0.217E-01 -.347E-01 -.124E+01   0.133E-05 0.316E-04 0.113E-02
   0.177E-01 0.123E-01 0.187E+04   -.306E-02 -.225E-01 -.187E+04   -.670E-02 0.718E-02 -.232E+01   0.105E-05 0.268E-04 0.117E-02
   -.129E+00 0.156E+01 0.116E+03   0.118E+00 -.194E+01 -.116E+03   0.166E-01 0.389E+00 0.947E+00   0.798E-04 0.609E-06 0.212E-02
   0.356E-01 -.466E+00 0.116E+03   -.254E-01 0.453E+00 -.116E+03   -.800E-02 0.282E-01 0.102E+01   -.653E-04 0.239E-04 0.206E-02
   -.179E+01 -.522E+00 0.116E+03   0.208E+01 0.717E+00 -.116E+03   -.295E+00 -.210E+00 0.837E+00   -.650E-05 -.671E-04 0.217E-02
   0.172E+01 -.598E+00 0.116E+03   -.205E+01 0.793E+00 -.116E+03   0.327E+00 -.207E+00 0.909E+00   -.272E-04 0.437E-04 0.206E-02
   -.709E+01 0.482E+00 -.148E+04   0.726E+01 -.474E+00 0.148E+04   -.160E+00 -.757E-02 -.229E+01   0.293E-03 -.377E-05 0.779E-03
   0.223E+01 -.126E+01 -.160E+04   -.239E+01 0.117E+01 0.160E+04   0.130E+00 0.817E-01 0.680E+00   0.554E-04 -.815E-04 0.122E-02
   -.102E+01 0.193E+01 -.160E+04   0.933E+00 -.195E+01 0.160E+04   0.768E-01 0.201E-01 0.995E+00   -.470E-04 0.963E-04 0.145E-02
   0.158E+01 -.904E+00 -.160E+04   -.154E+01 0.103E+01 0.160E+04   -.602E-01 -.115E+00 0.997E+00   -.921E-04 -.307E-04 0.118E-02
   0.484E+02 -.456E+00 -.139E+04   -.876E+02 0.792E+00 0.140E+04   0.393E+02 -.332E+00 -.994E+01   0.645E-04 0.107E-04 0.130E-03
   -.756E+02 0.536E+00 -.250E+03   0.832E+02 -.592E+00 0.253E+03   -.755E+01 0.540E-01 -.307E+01   0.102E-04 0.388E-05 -.202E-04
 -----------------------------------------------------------------------------------------------
   -.318E+02 0.278E+00 0.148E+02   -.142E-13 0.344E-14 -.654E-12   0.318E+02 -.278E+00 -.148E+02   0.267E-03 -.434E-05 0.177E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019258     -0.004972     -0.946774
      4.15779      0.80017      8.00000         0.016374     -0.016299     -0.937341
      2.77186      3.20067      8.00000        -0.012273      0.021568     -0.990567
      5.54372      3.20067      8.00000         0.007942     -0.003043     -1.575717
      5.54372      1.60033     10.26321         0.005272      0.006155      1.179415
      2.77186      1.60033     10.26321         0.002177      0.014889      1.015740
      6.92965      4.00083     10.26321        -0.001318     -0.015321      1.146383
      4.15779      4.00083     10.26321        -0.005375     -0.011796      1.172061
      0.00346      0.00067     12.73544         0.010423      0.000528      0.021763
      5.54630      4.80016     12.66414        -0.025262     -0.004706     -0.014563
      1.38821      2.40216     12.67008        -0.014474     -0.001257     -0.022521
      4.16304      2.40180     12.67002        -0.014072      0.012631     -0.013041
      5.40554      0.00568     14.72075        -0.022012      0.003499     -0.028072
      3.54875      4.80005     15.06664         0.071856     -0.001875     -0.006767
 -----------------------------------------------------------------------------------
    total drift:                                0.000020      0.000099      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26461301 eV

  energy  without entropy=      -80.23954986  energy(sigma->0) =      -80.25208143
 d Force = 0.4782586E-03[ 0.289E-03, 0.667E-03]  d Energy = 0.5007077E-03-0.224E-04
 d Force =-0.1032791E+02[-0.103E+02,-0.103E+02]  d Ewald  =-0.1032791E+02-0.168E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0292: real time      3.0295


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3016: real time      0.3016
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3449: real time      0.3449
     LOOP+:  cpu time    103.3254: real time    103.3454


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0896
    SETDIJ:  cpu time      2.9046: real time      2.9051
     EDDAV:  cpu time      2.2630: real time      2.2634
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1009: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      5.6913: real time      5.6924

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1198195E-02  (-0.1074789E+00)
 number of electron     127.0000010 magnetization       1.1451508
 augmentation part       37.9326396 magnetization       0.5859871

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030617 electrons x Angstroem
 Tr[quadrupol]      -639.905354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000155 eV
 added-field ion interaction         -0.382843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20704E-01    rms(broyden)= 0.20685E-01
  rms(prec ) = 0.21258E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73966885
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38277.20489130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99042341
  PAW double counting   =     11045.47854315   -10739.25069045
  entropy T*S    EENTRO =        -0.02522967
  eigenvalues    EBANDS =      -441.29721006
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26341390 eV

  energy without entropy =      -80.23818423  energy(sigma->0) =      -80.25079906


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      2.9024: real time      2.9029
     EDDAV:  cpu time      2.3818: real time      2.3821
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3367: real time      0.3368
    MIXING:  cpu time      0.1040: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      5.8272: real time      5.8282

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1267835E-02  (-0.1430591E-02)
 number of electron     127.0000010 magnetization       1.1449051
 augmentation part       37.9332477 magnetization       0.5981945

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.029295 electrons x Angstroem
 Tr[quadrupol]      -639.907736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000142 eV
 added-field ion interaction         -0.366313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22117E-01    rms(broyden)= 0.22116E-01
  rms(prec ) = 0.24320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  0.4251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.75621152
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38277.19732067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98812791
  PAW double counting   =     11047.06506498   -10740.84905177
  entropy T*S    EENTRO =        -0.02511197
  eigenvalues    EBANDS =      -441.30857390
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26468173 eV

  energy without entropy =      -80.23956976  energy(sigma->0) =      -80.25212575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.9022: real time      2.9033
     EDDAV:  cpu time      2.3669: real time      2.3671
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3316
    MIXING:  cpu time      0.1038: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time      5.8164: real time      5.8179

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7851788E-04  (-0.1246738E-03)
 number of electron     127.0000010 magnetization       1.1461381
 augmentation part       37.9331668 magnetization       0.5872212

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033775 electrons x Angstroem
 Tr[quadrupol]      -639.898379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000189 eV
 added-field ion interaction         -0.422330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13940E-01    rms(broyden)= 0.13940E-01
  rms(prec ) = 0.17424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.9211  0.3264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70014767
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.98994410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98879902
  PAW double counting   =     11047.24957274   -10741.03523058
  entropy T*S    EENTRO =        -0.02519591
  eigenvalues    EBANDS =      -441.45872424
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26460321 eV

  energy without entropy =      -80.23940730  energy(sigma->0) =      -80.25200526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9058: real time      2.9062
     EDDAV:  cpu time      2.3401: real time      2.3405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3520: real time      0.3521
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.8134: real time      5.8144

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3264103E-04  (-0.7658807E-04)
 number of electron     127.0000010 magnetization       1.1479725
 augmentation part       37.9347154 magnetization       0.5913526

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028490 electrons x Angstroem
 Tr[quadrupol]      -639.895621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000134 eV
 added-field ion interaction         -0.356246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16462E-01    rms(broyden)= 0.16462E-01
  rms(prec ) = 0.20746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  1.5096  0.3401  0.1894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76628610
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.83563895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98840152
  PAW double counting   =     11047.63554170   -10741.42446937
  entropy T*S    EENTRO =        -0.02552043
  eigenvalues    EBANDS =      -441.67514332
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26457057 eV

  energy without entropy =      -80.23905015  energy(sigma->0) =      -80.25181036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1195: real time      0.1197
    SETDIJ:  cpu time      2.9007: real time      2.9010
     EDDAV:  cpu time      2.3676: real time      2.3680
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3338: real time      0.3338
    MIXING:  cpu time      0.1055: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.8280: real time      5.8289

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3556781E-03  (-0.4604912E-04)
 number of electron     127.0000010 magnetization       1.1494720
 augmentation part       37.9336098 magnetization       0.5957702

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031974 electrons x Angstroem
 Tr[quadrupol]      -639.894042

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000169 eV
 added-field ion interaction         -0.399813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54782E-02    rms(broyden)= 0.54780E-02
  rms(prec ) = 0.58500E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8446
  2.1974  0.6756  0.3181  0.1874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72268470
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.83660719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98873470
  PAW double counting   =     11048.33027882   -10742.12265985
  entropy T*S    EENTRO =        -0.02509241
  eigenvalues    EBANDS =      -441.62752584
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26421490 eV

  energy without entropy =      -80.23912248  energy(sigma->0) =      -80.25166869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1141
    SETDIJ:  cpu time      2.8974: real time      2.8978
     EDDAV:  cpu time      2.3906: real time      2.3911
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3538: real time      0.3539
    MIXING:  cpu time      0.1102: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time      5.8669: real time      5.8679

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.5069800E-05  (-0.1454361E-04)
 number of electron     127.0000010 magnetization       1.1501415
 augmentation part       37.9336859 magnetization       0.5944138

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031727 electrons x Angstroem
 Tr[quadrupol]      -639.891901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000167 eV
 added-field ion interaction         -0.396713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43830E-02    rms(broyden)= 0.43829E-02
  rms(prec ) = 0.46417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.3403  0.8290  0.1844  0.3519  0.3519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72578742
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.79848819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98937526
  PAW double counting   =     11048.78545740   -10742.58143497
  entropy T*S    EENTRO =        -0.02533665
  eigenvalues    EBANDS =      -441.66554227
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26420983 eV

  energy without entropy =      -80.23887318  energy(sigma->0) =      -80.25154150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      2.9103: real time      2.9110
     EDDAV:  cpu time      2.4501: real time      2.4507
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3490: real time      0.3490
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      5.9366: real time      5.9378

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.3845125E-06  (-0.2408348E-05)
 number of electron     127.0000010 magnetization       1.1506205
 augmentation part       37.9336320 magnetization       0.5964564

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031704 electrons x Angstroem
 Tr[quadrupol]      -639.892106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000166 eV
 added-field ion interaction         -0.396428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20326E-02    rms(broyden)= 0.20325E-02
  rms(prec ) = 0.21985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.3376  0.7803  0.7803  0.1860  0.3105  0.4031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72607191
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.80747779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98919788
  PAW double counting   =     11048.89666411   -10742.69317407
  entropy T*S    EENTRO =        -0.02520307
  eigenvalues    EBANDS =      -441.65626060
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26420944 eV

  energy without entropy =      -80.23900637  energy(sigma->0) =      -80.25160791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.9139: real time      2.9146
     EDDAV:  cpu time      2.4166: real time      2.4175
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.3334: real time      0.3335
    MIXING:  cpu time      0.1087: real time      0.1087
    --------------------------------------------
      LOOP:  cpu time      5.8863: real time      5.8883

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.3681780E-04  (-0.6607734E-06)
 number of electron     127.0000010 magnetization       1.1513418
 augmentation part       37.9336231 magnetization       0.5958244

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031767 electrons x Angstroem
 Tr[quadrupol]      -639.891856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000167 eV
 added-field ion interaction         -0.397224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13038E-02    rms(broyden)= 0.13038E-02
  rms(prec ) = 0.14729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8552
  2.3511  1.1382  1.1382  0.1854  0.4545  0.4092  0.3094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72527518
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.80219826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98875529
  PAW double counting   =     11048.94820214   -10742.74482785
  entropy T*S    EENTRO =        -0.02524889
  eigenvalues    EBANDS =      -441.66017605
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26424626 eV

  energy without entropy =      -80.23899737  energy(sigma->0) =      -80.25162181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.9034: real time      2.9040
     EDDAV:  cpu time      2.3787: real time      2.3791
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3505: real time      0.3506
    MIXING:  cpu time      0.1152: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time      5.8599: real time      5.8611

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3639959E-04  (-0.4239813E-06)
 number of electron     127.0000010 magnetization       1.1519198
 augmentation part       37.9336550 magnetization       0.5964311

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032044 electrons x Angstroem
 Tr[quadrupol]      -639.891077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000170 eV
 added-field ion interaction         -0.400689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69665E-03    rms(broyden)= 0.69665E-03
  rms(prec ) = 0.73188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8547
  2.3471  1.2833  1.2833  0.6216  0.1855  0.4384  0.3125  0.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72180788
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.78938331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98855058
  PAW double counting   =     11048.97101481   -10742.76780341
  entropy T*S    EENTRO =        -0.02523867
  eigenvalues    EBANDS =      -441.66920273
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26428266 eV

  energy without entropy =      -80.23904399  energy(sigma->0) =      -80.25166333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1143
    SETDIJ:  cpu time      2.9223: real time      2.9231
     EDDAV:  cpu time      2.0594: real time      2.0601
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3624: real time      0.3624
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      5.5736: real time      5.5752

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2640531E-04  (-0.1255294E-06)
 number of electron     127.0000010 magnetization       1.1525689
 augmentation part       37.9336582 magnetization       0.5970551

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032198 electrons x Angstroem
 Tr[quadrupol]      -639.890429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000172 eV
 added-field ion interaction         -0.402611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43839E-03    rms(broyden)= 0.43838E-03
  rms(prec ) = 0.47227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8687
  2.4905  1.3650  1.3650  0.8261  0.1855  0.5251  0.4137  0.3121  0.3358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71988353
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.77902920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98850781
  PAW double counting   =     11048.98076834   -10742.77767212
  entropy T*S    EENTRO =        -0.02523669
  eigenvalues    EBANDS =      -441.67750293
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26430906 eV

  energy without entropy =      -80.23907238  energy(sigma->0) =      -80.25169072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1266
    SETDIJ:  cpu time      2.9294: real time      2.9300
     EDDAV:  cpu time      1.9782: real time      1.9786
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3335
    MIXING:  cpu time      0.1145: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time      5.4828: real time      5.4841

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2602825E-04  (-0.3774275E-07)
 number of electron     127.0000010 magnetization       1.1532395
 augmentation part       37.9336380 magnetization       0.5976851

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032298 electrons x Angstroem
 Tr[quadrupol]      -639.889690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000173 eV
 added-field ion interaction         -0.403857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30442E-03    rms(broyden)= 0.30442E-03
  rms(prec ) = 0.32618E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8976
  2.5682  1.7833  1.1248  1.1248  0.6530  0.1855  0.4952  0.3103  0.3837  0.3472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71863675
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.76517923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98840920
  PAW double counting   =     11049.00135660   -10742.79831068
  entropy T*S    EENTRO =        -0.02523589
  eigenvalues    EBANDS =      -441.68998402
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26433509 eV

  energy without entropy =      -80.23909921  energy(sigma->0) =      -80.25171715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.9020: real time      2.9028
     EDDAV:  cpu time      1.9329: real time      1.9333
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3386: real time      0.3386
    MIXING:  cpu time      0.1153: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time      5.4007: real time      5.4020

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2662450E-04  (-0.1734641E-07)
 number of electron     127.0000010 magnetization       1.1540506
 augmentation part       37.9336301 magnetization       0.5984157

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032426 electrons x Angstroem
 Tr[quadrupol]      -639.888819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000174 eV
 added-field ion interaction         -0.405453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22244E-03    rms(broyden)= 0.22244E-03
  rms(prec ) = 0.24297E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9563
  2.7721  2.1782  1.2385  1.2385  0.7608  0.6310  0.1855  0.4806  0.3106  0.3802
  0.3433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71703920
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.74840696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98827125
  PAW double counting   =     11049.00803078   -10742.80493775
  entropy T*S    EENTRO =        -0.02523636
  eigenvalues    EBANDS =      -441.70509406
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26436172 eV

  energy without entropy =      -80.23912536  energy(sigma->0) =      -80.25174354


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9086: real time      2.9091
     EDDAV:  cpu time      1.9267: real time      1.9271
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3342
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      5.3978: real time      5.3996

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2873337E-04  (-0.1421652E-07)
 number of electron     127.0000010 magnetization       1.1549210
 augmentation part       37.9336380 magnetization       0.5990910

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032599 electrons x Angstroem
 Tr[quadrupol]      -639.887722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000176 eV
 added-field ion interaction         -0.407623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22610E-03    rms(broyden)= 0.22610E-03
  rms(prec ) = 0.25495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0256
  3.4353  2.3767  1.3741  1.3741  0.8748  0.6507  0.5758  0.1855  0.4245  0.3859
  0.3111  0.3380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71486797
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.72870524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98817337
  PAW double counting   =     11049.01183336   -10742.80873181
  entropy T*S    EENTRO =        -0.02523888
  eigenvalues    EBANDS =      -441.72256140
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26439045 eV

  energy without entropy =      -80.23915157  energy(sigma->0) =      -80.25177101


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9013: real time      2.9019
     EDDAV:  cpu time      1.9558: real time      1.9561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3335
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      5.4234: real time      5.4244

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2523392E-04  (-0.1114072E-07)
 number of electron     127.0000010 magnetization       1.1558645
 augmentation part       37.9336443 magnetization       0.5999292

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032779 electrons x Angstroem
 Tr[quadrupol]      -639.886565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000178 eV
 added-field ion interaction         -0.409869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18148E-03    rms(broyden)= 0.18148E-03
  rms(prec ) = 0.21565E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1768
  5.3584  2.4585  1.4544  1.3800  0.9956  0.8952  0.6339  0.1855  0.4905  0.4197
  0.3108  0.3782  0.3375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71261983
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.70913943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98810365
  PAW double counting   =     11049.01513246   -10742.81202638
  entropy T*S    EENTRO =        -0.02524003
  eigenvalues    EBANDS =      -441.73983796
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26441568 eV

  energy without entropy =      -80.23917566  energy(sigma->0) =      -80.25179567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9041: real time      2.9047
     EDDAV:  cpu time      1.9684: real time      1.9687
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3350: real time      0.3350
    MIXING:  cpu time      0.1224: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      5.4417: real time      5.4427

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2054034E-04  (-0.1387891E-07)
 number of electron     127.0000010 magnetization       1.1561458
 augmentation part       37.9336384 magnetization       0.6001263

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032959 electrons x Angstroem
 Tr[quadrupol]      -639.885366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000180 eV
 added-field ion interaction         -0.412118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87838E-04    rms(broyden)= 0.87837E-04
  rms(prec ) = 0.10491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2524
  6.7189  2.5121  1.6976  1.2054  1.2054  0.8640  0.6996  0.1855  0.5474  0.4689
  0.3108  0.4025  0.3780  0.3373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71036893
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.69042681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98801851
  PAW double counting   =     11049.02115048   -10742.81804325
  entropy T*S    EENTRO =        -0.02524156
  eigenvalues    EBANDS =      -441.75623470
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26443622 eV

  energy without entropy =      -80.23919466  energy(sigma->0) =      -80.25181544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9026: real time      2.9030
     EDDAV:  cpu time      1.9218: real time      1.9220
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3492: real time      0.3493
    MIXING:  cpu time      0.1277: real time      0.1277
    --------------------------------------------
      LOOP:  cpu time      5.4133: real time      5.4141

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2890411E-05  (-0.3124686E-08)
 number of electron     127.0000010 magnetization       1.1562803
 augmentation part       37.9336375 magnetization       0.6002137

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033018 electrons x Angstroem
 Tr[quadrupol]      -639.884983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000181 eV
 added-field ion interaction         -0.412862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66128E-04    rms(broyden)= 0.66128E-04
  rms(prec ) = 0.79883E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2825
  7.4437  2.5486  1.8322  1.2686  1.2686  0.8783  0.8783  0.1855  0.5937  0.5191
  0.4232  0.3107  0.3893  0.3381  0.3600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70962448
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.68530349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98799463
  PAW double counting   =     11049.02153159   -10742.81842511
  entropy T*S    EENTRO =        -0.02524184
  eigenvalues    EBANDS =      -441.76059156
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26443911 eV

  energy without entropy =      -80.23919728  energy(sigma->0) =      -80.25181820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1232: real time      0.1233
    SETDIJ:  cpu time      2.9232: real time      2.9238
     EDDAV:  cpu time      1.9185: real time      1.9189
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9657: real time      4.9669

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3505120E-06  (-0.8758681E-09)
 number of electron     127.0000010 magnetization       1.1562803
 augmentation part       37.9336375 magnetization       0.6002137

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033050 electrons x Angstroem
 Tr[quadrupol]      -639.884766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000181 eV
 added-field ion interaction         -0.413263 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70922277
  Ewald energy   TEWEN  =     28800.08799935
  -Hartree energ DENC   =    -38276.68338833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98799546
  PAW double counting   =     11049.02023670   -10742.81714019
  entropy T*S    EENTRO =        -0.02524197
  eigenvalues    EBANDS =      -441.76209609
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26443947 eV

  energy without entropy =      -80.23919749  energy(sigma->0) =      -80.25181848


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7356       2 -73.7392       3 -73.7417       4 -73.7638       5 -74.1188
       6 -73.9401       7 -74.1158       8 -74.1128       9 -74.6266      10 -73.6317
      11 -73.6279      12 -73.6204      13 -75.1922      14 -38.9688
 
 
 
 E-fermi :   0.0712     XC(G=0):  -5.6278     alpha+bet : -5.6944

 val. band max:        0.0486063171   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0728502667   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0242439496
 Fermi energy:         0.0712174930

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8356      1.00000
      2      -9.1707      1.00000
      3      -7.5843      1.00000
      4      -7.0700      1.00000
      5      -6.7948      1.00000
      6      -6.5870      1.00000
      7      -6.5728      1.00000
      8      -6.4913      1.00000
      9      -6.3521      1.00000
     10      -6.3490      1.00000
     11      -6.2963      1.00000
     12      -5.9111      1.00000
     13      -5.9070      1.00000
     14      -5.8425      1.00000
     15      -5.7706      1.00000
     16      -5.7557      1.00000
     17      -5.6721      1.00000
     18      -4.6418      1.00000
     19      -4.5346      1.00000
     20      -4.1296      1.00000
     21      -4.0013      1.00000
     22      -3.9635      1.00000
     23      -3.8937      1.00000
     24      -3.7646      1.00000
     25      -3.6347      1.00000
     26      -3.6335      1.00000
     27      -3.5229      1.00000
     28      -3.3192      1.00000
     29      -3.3147      1.00000
     30      -3.1919      1.00000
     31      -3.1899      1.00000
     32      -2.9764      1.00000
     33      -2.9227      1.00000
     34      -2.8625      1.00000
     35      -2.8467      1.00000
     36      -2.4134      1.00000
     37      -2.2590      1.00000
     38      -2.2175      1.00000
     39      -1.9087      1.00000
     40      -1.5508      1.00000
     41      -1.4422      1.00000
     42      -1.4053      1.00000
     43      -1.4014      1.00000
     44      -1.3536      1.00000
     45      -1.3392      1.00000
     46      -1.3113      1.00000
     47      -0.9323      1.00000
     48      -0.7673      1.00000
     49      -0.6846      1.00000
     50      -0.6178      1.00000
     51      -0.3703      1.00000
     52      -0.3355      1.00000
     53      -0.2576      1.00000
     54      -0.2021      1.00000
     55      -0.1964      1.00000
     56      -0.1090      1.00000
     57      -0.1046      1.00000
     58       0.0420      0.79580
     59       0.0729      0.48158
     60       0.0741      0.46767
     61       0.2099      0.00004
     62       0.2618      0.00000
     63       0.2662      0.00000
     64       0.3882      0.00000
     65       0.3883      0.00000
     66       0.3891      0.00000
     67       0.4758      0.00000
     68       0.9841      0.00000
     69       1.1448      0.00000
     70       1.2765      0.00000
     71       1.6203      0.00000
     72       2.7180      0.00000
     73       2.7550      0.00000
     74       2.7805      0.00000
     75       2.7890      0.00000
     76       2.8143      0.00000
     77       2.8561      0.00000
     78       5.2546      0.00000
     79       5.6563      0.00000
     80       5.8534      0.00000
     81       5.8829      0.00000
     82       5.9455      0.00000
     83       6.0730      0.00000
     84       6.1058      0.00000
     85       6.4247      0.00000
     86       6.4602      0.00000
     87       6.8103      0.00000
     88       6.8582      0.00000
     89       7.7380      0.00000
     90       7.9710      0.00000
     91       8.5501      0.00000
     92       9.1853      0.00000
     93       9.4392      0.00000
     94       9.8253      0.00000
     95      10.1632      0.00000
     96      10.6196      0.00000
     97      10.7912      0.00000
     98      10.9122      0.00000
     99      11.0332      0.00000
    100      11.0473      0.00000
    101      11.0933      0.00000
    102      11.1460      0.00000
    103      11.2535      0.00000
    104      11.5175      0.00000
    105      11.9784      0.00000
    106      12.0545      0.00000
    107      12.1163      0.00000
    108      12.2465      0.00000
    109      12.4489      0.00000
    110      12.4880      0.00000
    111      12.5630      0.00000
    112      12.7768      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8341      1.00000
      2      -7.4156      1.00000
      3      -7.3189      1.00000
      4      -6.6794      1.00000
      5      -6.0771      1.00000
      6      -6.0164      1.00000
      7      -5.7109      1.00000
      8      -5.6435      1.00000
      9      -5.5276      1.00000
     10      -5.5195      1.00000
     11      -5.3659      1.00000
     12      -5.3304      1.00000
     13      -5.0502      1.00000
     14      -5.0109      1.00000
     15      -4.8134      1.00000
     16      -4.7168      1.00000
     17      -4.6421      1.00000
     18      -4.6203      1.00000
     19      -4.3908      1.00000
     20      -4.2989      1.00000
     21      -4.2237      1.00000
     22      -4.1758      1.00000
     23      -4.1472      1.00000
     24      -4.1052      1.00000
     25      -3.9494      1.00000
     26      -3.7138      1.00000
     27      -3.6187      1.00000
     28      -3.5861      1.00000
     29      -3.4895      1.00000
     30      -3.3716      1.00000
     31      -3.3373      1.00000
     32      -3.3056      1.00000
     33      -3.1855      1.00000
     34      -3.0529      1.00000
     35      -3.0210      1.00000
     36      -2.9765      1.00000
     37      -2.9437      1.00000
     38      -2.9152      1.00000
     39      -2.8309      1.00000
     40      -2.6594      1.00000
     41      -2.6267      1.00000
     42      -2.5274      1.00000
     43      -2.4299      1.00000
     44      -2.1821      1.00000
     45      -2.1612      1.00000
     46      -2.0802      1.00000
     47      -1.8504      1.00000
     48      -1.8419      1.00000
     49      -1.7515      1.00000
     50      -1.7320      1.00000
     51      -1.6319      1.00000
     52      -1.5870      1.00000
     53      -1.5445      1.00000
     54      -1.4616      1.00000
     55      -1.4468      1.00000
     56      -1.2948      1.00000
     57      -0.9143      1.00000
     58      -0.8788      1.00000
     59      -0.8232      1.00000
     60      -0.7362      1.00000
     61      -0.5342      1.00000
     62      -0.4676      1.00000
     63      -0.2131      1.00000
     64      -0.1344      1.00000
     65      -0.0442      0.99945
     66       0.0395      0.81495
     67       0.1237      0.06872
     68       0.4805      0.00000
     69       1.5149      0.00000
     70       2.0433      0.00000
     71       2.1282      0.00000
     72       2.1846      0.00000
     73       3.0086      0.00000
     74       3.0250      0.00000
     75       4.5633      0.00000
     76       4.6954      0.00000
     77       4.8262      0.00000
     78       5.4443      0.00000
     79       6.3736      0.00000
     80       6.8419      0.00000
     81       7.2879      0.00000
     82       7.4246      0.00000
     83       7.4975      0.00000
     84       7.5758      0.00000
     85       7.8082      0.00000
     86       7.9162      0.00000
     87       7.9885      0.00000
     88       8.0098      0.00000
     89       8.2918      0.00000
     90       8.5816      0.00000
     91       9.1816      0.00000
     92       9.4275      0.00000
     93       9.4665      0.00000
     94       9.6350      0.00000
     95       9.7074      0.00000
     96       9.8612      0.00000
     97       9.9930      0.00000
     98      10.0759      0.00000
     99      10.5030      0.00000
    100      10.6578      0.00000
    101      10.9616      0.00000
    102      11.0902      0.00000
    103      11.4587      0.00000
    104      11.5410      0.00000
    105      11.8760      0.00000
    106      12.1153      0.00000
    107      12.2616      0.00000
    108      12.5361      0.00000
    109      12.5714      0.00000
    110      12.7043      0.00000
    111      12.7901      0.00000
    112      12.8670      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8341      1.00000
      2      -7.4154      1.00000
      3      -7.3276      1.00000
      4      -6.6611      1.00000
      5      -6.0673      1.00000
      6      -6.0520      1.00000
      7      -5.6876      1.00000
      8      -5.6223      1.00000
      9      -5.5240      1.00000
     10      -5.5068      1.00000
     11      -5.3727      1.00000
     12      -5.3238      1.00000
     13      -5.0578      1.00000
     14      -5.0120      1.00000
     15      -4.9021      1.00000
     16      -4.7352      1.00000
     17      -4.6392      1.00000
     18      -4.6096      1.00000
     19      -4.4232      1.00000
     20      -4.3171      1.00000
     21      -4.2100      1.00000
     22      -4.1736      1.00000
     23      -4.1368      1.00000
     24      -4.0919      1.00000
     25      -3.8615      1.00000
     26      -3.7029      1.00000
     27      -3.6184      1.00000
     28      -3.5881      1.00000
     29      -3.4761      1.00000
     30      -3.3733      1.00000
     31      -3.3437      1.00000
     32      -3.3071      1.00000
     33      -3.1900      1.00000
     34      -3.0518      1.00000
     35      -3.0221      1.00000
     36      -2.9791      1.00000
     37      -2.9445      1.00000
     38      -2.9055      1.00000
     39      -2.8073      1.00000
     40      -2.6632      1.00000
     41      -2.6246      1.00000
     42      -2.5339      1.00000
     43      -2.5109      1.00000
     44      -2.1786      1.00000
     45      -2.1593      1.00000
     46      -2.0650      1.00000
     47      -1.8540      1.00000
     48      -1.8346      1.00000
     49      -1.7449      1.00000
     50      -1.7324      1.00000
     51      -1.6343      1.00000
     52      -1.5931      1.00000
     53      -1.5274      1.00000
     54      -1.4638      1.00000
     55      -1.4596      1.00000
     56      -1.2919      1.00000
     57      -0.9155      1.00000
     58      -0.8647      1.00000
     59      -0.8249      1.00000
     60      -0.7399      1.00000
     61      -0.5359      1.00000
     62      -0.4583      1.00000
     63      -0.2171      1.00000
     64      -0.1379      1.00000
     65      -0.0432      0.99939
     66       0.0352      0.84561
     67       0.1299      0.04851
     68       0.4791      0.00000
     69       1.5122      0.00000
     70       2.0433      0.00000
     71       2.1279      0.00000
     72       2.1821      0.00000
     73       3.0099      0.00000
     74       3.0225      0.00000
     75       4.5237      0.00000
     76       4.7171      0.00000
     77       4.8237      0.00000
     78       5.4664      0.00000
     79       6.3855      0.00000
     80       6.8405      0.00000
     81       7.2879      0.00000
     82       7.4337      0.00000
     83       7.4961      0.00000
     84       7.5800      0.00000
     85       7.7979      0.00000
     86       7.9475      0.00000
     87       7.9856      0.00000
     88       8.0044      0.00000
     89       8.3213      0.00000
     90       8.5221      0.00000
     91       9.1317      0.00000
     92       9.3975      0.00000
     93       9.5239      0.00000
     94       9.6555      0.00000
     95       9.7182      0.00000
     96       9.8930      0.00000
     97      10.0090      0.00000
     98      10.0334      0.00000
     99      10.4630      0.00000
    100      10.6343      0.00000
    101      10.9649      0.00000
    102      11.0746      0.00000
    103      11.3777      0.00000
    104      11.6163      0.00000
    105      11.9248      0.00000
    106      12.1462      0.00000
    107      12.3084      0.00000
    108      12.4886      0.00000
    109      12.6874      0.00000
    110      12.7176      0.00000
    111      12.7541      0.00000
    112      12.8399      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8343      1.00000
      2      -7.4178      1.00000
      3      -7.3200      1.00000
      4      -6.6626      1.00000
      5      -6.0778      1.00000
      6      -6.0463      1.00000
      7      -5.7008      1.00000
      8      -5.6371      1.00000
      9      -5.5259      1.00000
     10      -5.5073      1.00000
     11      -5.3816      1.00000
     12      -5.2937      1.00000
     13      -5.0517      1.00000
     14      -5.0065      1.00000
     15      -4.8578      1.00000
     16      -4.7389      1.00000
     17      -4.6464      1.00000
     18      -4.5977      1.00000
     19      -4.4153      1.00000
     20      -4.2668      1.00000
     21      -4.2330      1.00000
     22      -4.1743      1.00000
     23      -4.1267      1.00000
     24      -4.0303      1.00000
     25      -3.9547      1.00000
     26      -3.7843      1.00000
     27      -3.6015      1.00000
     28      -3.5668      1.00000
     29      -3.4648      1.00000
     30      -3.3719      1.00000
     31      -3.3390      1.00000
     32      -3.3033      1.00000
     33      -3.1804      1.00000
     34      -3.0481      1.00000
     35      -3.0270      1.00000
     36      -2.9959      1.00000
     37      -2.9449      1.00000
     38      -2.9152      1.00000
     39      -2.8010      1.00000
     40      -2.6632      1.00000
     41      -2.6563      1.00000
     42      -2.5628      1.00000
     43      -2.5282      1.00000
     44      -2.2159      1.00000
     45      -2.1684      1.00000
     46      -2.1451      1.00000
     47      -1.8507      1.00000
     48      -1.8228      1.00000
     49      -1.7562      1.00000
     50      -1.7297      1.00000
     51      -1.6274      1.00000
     52      -1.5872      1.00000
     53      -1.4606      1.00000
     54      -1.4597      1.00000
     55      -1.4183      1.00000
     56      -1.0574      1.00000
     57      -1.0404      1.00000
     58      -0.9003      1.00000
     59      -0.8441      1.00000
     60      -0.8173      1.00000
     61      -0.5057      1.00000
     62      -0.3720      1.00000
     63      -0.2146      1.00000
     64      -0.1755      1.00000
     65      -0.0448      0.99948
     66       0.0486      0.73876
     67       0.1284      0.05292
     68       0.4749      0.00000
     69       1.5494      0.00000
     70       2.0343      0.00000
     71       2.1157      0.00000
     72       2.1434      0.00000
     73       2.9785      0.00000
     74       3.0318      0.00000
     75       4.5310      0.00000
     76       4.6436      0.00000
     77       4.8272      0.00000
     78       5.4364      0.00000
     79       6.4539      0.00000
     80       6.7533      0.00000
     81       7.4113      0.00000
     82       7.4355      0.00000
     83       7.4569      0.00000
     84       7.4962      0.00000
     85       7.7366      0.00000
     86       7.9361      0.00000
     87       7.9869      0.00000
     88       8.0187      0.00000
     89       8.3185      0.00000
     90       8.6680      0.00000
     91       9.1668      0.00000
     92       9.3758      0.00000
     93       9.5537      0.00000
     94       9.7083      0.00000
     95       9.7735      0.00000
     96       9.8013      0.00000
     97       9.9879      0.00000
     98      10.2129      0.00000
     99      10.4977      0.00000
    100      10.6869      0.00000
    101      11.0338      0.00000
    102      11.1783      0.00000
    103      11.4493      0.00000
    104      11.6699      0.00000
    105      11.8815      0.00000
    106      12.0883      0.00000
    107      12.3868      0.00000
    108      12.4300      0.00000
    109      12.5961      0.00000
    110      12.7012      0.00000
    111      12.8209      0.00000
    112      12.8581      0.00000
 Fermi energy:         0.0712174930

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8228      1.00000
      2      -9.1542      1.00000
      3      -7.5771      1.00000
      4      -7.0242      1.00000
      5      -6.7618      1.00000
      6      -6.5051      1.00000
      7      -6.4820      1.00000
      8      -6.4239      1.00000
      9      -6.3189      1.00000
     10      -6.3162      1.00000
     11      -6.2591      1.00000
     12      -5.8931      1.00000
     13      -5.8894      1.00000
     14      -5.8249      1.00000
     15      -5.7130      1.00000
     16      -5.6975      1.00000
     17      -5.6142      1.00000
     18      -4.6176      1.00000
     19      -4.5141      1.00000
     20      -4.1051      1.00000
     21      -3.9507      1.00000
     22      -3.9006      1.00000
     23      -3.8254      1.00000
     24      -3.6894      1.00000
     25      -3.5105      1.00000
     26      -3.5099      1.00000
     27      -3.4601      1.00000
     28      -3.2656      1.00000
     29      -3.2590      1.00000
     30      -3.1658      1.00000
     31      -3.1638      1.00000
     32      -2.9518      1.00000
     33      -2.8550      1.00000
     34      -2.7928      1.00000
     35      -2.7899      1.00000
     36      -2.3777      1.00000
     37      -2.2355      1.00000
     38      -2.1920      1.00000
     39      -1.8379      1.00000
     40      -1.5188      1.00000
     41      -1.3956      1.00000
     42      -1.3341      1.00000
     43      -1.3305      1.00000
     44      -1.3173      1.00000
     45      -1.2735      1.00000
     46      -1.2378      1.00000
     47      -0.8885      1.00000
     48      -0.7357      1.00000
     49      -0.6552      1.00000
     50      -0.5711      1.00000
     51      -0.3011      1.00000
     52      -0.2696      1.00000
     53      -0.2026      1.00000
     54      -0.1531      1.00000
     55      -0.1471      1.00000
     56      -0.0430      0.99938
     57      -0.0392      0.99911
     58       0.2004      0.00013
     59       0.2129      0.00003
     60       0.2162      0.00002
     61       0.2595      0.00000
     62       0.2972      0.00000
     63       0.3013      0.00000
     64       0.4321      0.00000
     65       0.4694      0.00000
     66       0.4727      0.00000
     67       0.4989      0.00000
     68       1.0021      0.00000
     69       1.1522      0.00000
     70       1.2867      0.00000
     71       1.6365      0.00000
     72       2.7523      0.00000
     73       2.7967      0.00000
     74       2.8156      0.00000
     75       2.8335      0.00000
     76       2.8717      0.00000
     77       2.8973      0.00000
     78       5.2603      0.00000
     79       5.6561      0.00000
     80       5.8769      0.00000
     81       5.9117      0.00000
     82       6.0061      0.00000
     83       6.1000      0.00000
     84       6.1308      0.00000
     85       6.4494      0.00000
     86       6.4934      0.00000
     87       6.8589      0.00000
     88       6.9092      0.00000
     89       7.7700      0.00000
     90       7.9713      0.00000
     91       8.5689      0.00000
     92       9.1967      0.00000
     93       9.4517      0.00000
     94       9.8384      0.00000
     95      10.1888      0.00000
     96      10.6392      0.00000
     97      10.8084      0.00000
     98      10.9228      0.00000
     99      11.0395      0.00000
    100      11.0520      0.00000
    101      11.0980      0.00000
    102      11.1497      0.00000
    103      11.2610      0.00000
    104      11.5243      0.00000
    105      11.9831      0.00000
    106      12.0534      0.00000
    107      12.1160      0.00000
    108      12.2474      0.00000
    109      12.4475      0.00000
    110      12.4877      0.00000
    111      12.5644      0.00000
    112      12.7770      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8214      1.00000
      2      -7.3958      1.00000
      3      -7.2965      1.00000
      4      -6.6676      1.00000
      5      -6.0565      1.00000
      6      -5.9916      1.00000
      7      -5.6612      1.00000
      8      -5.5766      1.00000
      9      -5.4898      1.00000
     10      -5.4735      1.00000
     11      -5.3207      1.00000
     12      -5.2838      1.00000
     13      -4.9637      1.00000
     14      -4.9047      1.00000
     15      -4.7581      1.00000
     16      -4.6730      1.00000
     17      -4.6023      1.00000
     18      -4.5815      1.00000
     19      -4.3550      1.00000
     20      -4.2699      1.00000
     21      -4.1499      1.00000
     22      -4.1145      1.00000
     23      -4.0846      1.00000
     24      -4.0548      1.00000
     25      -3.8835      1.00000
     26      -3.6608      1.00000
     27      -3.5890      1.00000
     28      -3.5363      1.00000
     29      -3.4501      1.00000
     30      -3.3217      1.00000
     31      -3.3077      1.00000
     32      -3.2531      1.00000
     33      -3.1580      1.00000
     34      -3.0108      1.00000
     35      -2.9858      1.00000
     36      -2.9339      1.00000
     37      -2.9068      1.00000
     38      -2.8795      1.00000
     39      -2.7822      1.00000
     40      -2.6147      1.00000
     41      -2.5583      1.00000
     42      -2.4477      1.00000
     43      -2.3998      1.00000
     44      -2.1003      1.00000
     45      -2.0520      1.00000
     46      -1.9975      1.00000
     47      -1.8131      1.00000
     48      -1.7897      1.00000
     49      -1.7128      1.00000
     50      -1.6787      1.00000
     51      -1.5931      1.00000
     52      -1.5307      1.00000
     53      -1.5111      1.00000
     54      -1.4104      1.00000
     55      -1.3820      1.00000
     56      -1.2329      1.00000
     57      -0.8563      1.00000
     58      -0.7896      1.00000
     59      -0.7764      1.00000
     60      -0.6757      1.00000
     61      -0.4874      1.00000
     62      -0.4045      1.00000
     63      -0.1596      1.00000
     64      -0.0787      0.99999
     65       0.0270      0.89439
     66       0.1635      0.00452
     67       0.2159      0.00002
     68       0.5354      0.00000
     69       1.5654      0.00000
     70       2.1166      0.00000
     71       2.1916      0.00000
     72       2.2369      0.00000
     73       3.0361      0.00000
     74       3.0581      0.00000
     75       4.5855      0.00000
     76       4.7269      0.00000
     77       4.8640      0.00000
     78       5.4787      0.00000
     79       6.3837      0.00000
     80       6.8480      0.00000
     81       7.2860      0.00000
     82       7.4633      0.00000
     83       7.5313      0.00000
     84       7.5846      0.00000
     85       7.8148      0.00000
     86       7.9168      0.00000
     87       8.0040      0.00000
     88       8.0324      0.00000
     89       8.3158      0.00000
     90       8.6047      0.00000
     91       9.1907      0.00000
     92       9.4404      0.00000
     93       9.4812      0.00000
     94       9.6433      0.00000
     95       9.7217      0.00000
     96       9.8688      0.00000
     97      10.0004      0.00000
     98      10.0815      0.00000
     99      10.5104      0.00000
    100      10.6636      0.00000
    101      10.9627      0.00000
    102      11.0904      0.00000
    103      11.4677      0.00000
    104      11.5496      0.00000
    105      11.8844      0.00000
    106      12.1323      0.00000
    107      12.2776      0.00000
    108      12.5459      0.00000
    109      12.5812      0.00000
    110      12.7130      0.00000
    111      12.8056      0.00000
    112      12.8815      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8214      1.00000
      2      -7.3955      1.00000
      3      -7.3050      1.00000
      4      -6.6496      1.00000
      5      -6.0470      1.00000
      6      -6.0260      1.00000
      7      -5.6338      1.00000
      8      -5.5603      1.00000
      9      -5.4851      1.00000
     10      -5.4615      1.00000
     11      -5.3265      1.00000
     12      -5.2770      1.00000
     13      -4.9781      1.00000
     14      -4.9061      1.00000
     15      -4.8437      1.00000
     16      -4.6923      1.00000
     17      -4.6017      1.00000
     18      -4.5713      1.00000
     19      -4.3699      1.00000
     20      -4.2877      1.00000
     21      -4.1360      1.00000
     22      -4.1179      1.00000
     23      -4.1021      1.00000
     24      -4.0091      1.00000
     25      -3.8008      1.00000
     26      -3.6561      1.00000
     27      -3.5918      1.00000
     28      -3.5341      1.00000
     29      -3.4398      1.00000
     30      -3.3237      1.00000
     31      -3.3100      1.00000
     32      -3.2521      1.00000
     33      -3.1633      1.00000
     34      -3.0103      1.00000
     35      -2.9869      1.00000
     36      -2.9370      1.00000
     37      -2.9073      1.00000
     38      -2.8688      1.00000
     39      -2.7579      1.00000
     40      -2.6169      1.00000
     41      -2.5609      1.00000
     42      -2.4805      1.00000
     43      -2.4539      1.00000
     44      -2.0925      1.00000
     45      -2.0487      1.00000
     46      -1.9889      1.00000
     47      -1.8081      1.00000
     48      -1.7894      1.00000
     49      -1.7154      1.00000
     50      -1.6718      1.00000
     51      -1.5958      1.00000
     52      -1.5386      1.00000
     53      -1.4934      1.00000
     54      -1.4130      1.00000
     55      -1.3929      1.00000
     56      -1.2300      1.00000
     57      -0.8576      1.00000
     58      -0.7797      1.00000
     59      -0.7734      1.00000
     60      -0.6808      1.00000
     61      -0.4877      1.00000
     62      -0.3966      1.00000
     63      -0.1650      1.00000
     64      -0.0809      0.99999
     65       0.0283      0.88775
     66       0.1628      0.00480
     67       0.2195      0.00001
     68       0.5333      0.00000
     69       1.5634      0.00000
     70       2.1176      0.00000
     71       2.1902      0.00000
     72       2.2351      0.00000
     73       3.0348      0.00000
     74       3.0584      0.00000
     75       4.5469      0.00000
     76       4.7492      0.00000
     77       4.8608      0.00000
     78       5.4988      0.00000
     79       6.3983      0.00000
     80       6.8452      0.00000
     81       7.2888      0.00000
     82       7.4713      0.00000
     83       7.5306      0.00000
     84       7.5859      0.00000
     85       7.8046      0.00000
     86       7.9488      0.00000
     87       8.0010      0.00000
     88       8.0267      0.00000
     89       8.3457      0.00000
     90       8.5442      0.00000
     91       9.1453      0.00000
     92       9.4100      0.00000
     93       9.5365      0.00000
     94       9.6673      0.00000
     95       9.7286      0.00000
     96       9.8985      0.00000
     97      10.0163      0.00000
     98      10.0408      0.00000
     99      10.4701      0.00000
    100      10.6421      0.00000
    101      10.9693      0.00000
    102      11.0715      0.00000
    103      11.3814      0.00000
    104      11.6256      0.00000
    105      11.9391      0.00000
    106      12.1635      0.00000
    107      12.3201      0.00000
    108      12.4996      0.00000
    109      12.6962      0.00000
    110      12.7276      0.00000
    111      12.7664      0.00000
    112      12.8587      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8216      1.00000
      2      -7.3980      1.00000
      3      -7.2979      1.00000
      4      -6.6506      1.00000
      5      -6.0586      1.00000
      6      -6.0212      1.00000
      7      -5.6509      1.00000
      8      -5.5738      1.00000
      9      -5.4845      1.00000
     10      -5.4642      1.00000
     11      -5.3361      1.00000
     12      -5.2466      1.00000
     13      -4.9657      1.00000
     14      -4.9013      1.00000
     15      -4.8013      1.00000
     16      -4.6969      1.00000
     17      -4.6061      1.00000
     18      -4.5597      1.00000
     19      -4.3719      1.00000
     20      -4.2158      1.00000
     21      -4.1757      1.00000
     22      -4.1074      1.00000
     23      -4.0889      1.00000
     24      -3.9632      1.00000
     25      -3.9026      1.00000
     26      -3.7271      1.00000
     27      -3.5736      1.00000
     28      -3.5106      1.00000
     29      -3.4306      1.00000
     30      -3.3199      1.00000
     31      -3.3100      1.00000
     32      -3.2490      1.00000
     33      -3.1539      1.00000
     34      -3.0052      1.00000
     35      -2.9882      1.00000
     36      -2.9536      1.00000
     37      -2.9077      1.00000
     38      -2.8797      1.00000
     39      -2.7515      1.00000
     40      -2.6275      1.00000
     41      -2.6094      1.00000
     42      -2.5117      1.00000
     43      -2.4480      1.00000
     44      -2.1572      1.00000
     45      -2.0653      1.00000
     46      -2.0197      1.00000
     47      -1.7981      1.00000
     48      -1.7886      1.00000
     49      -1.7034      1.00000
     50      -1.6879      1.00000
     51      -1.5904      1.00000
     52      -1.5308      1.00000
     53      -1.4076      1.00000
     54      -1.3994      1.00000
     55      -1.3799      1.00000
     56      -0.9932      1.00000
     57      -0.9792      1.00000
     58      -0.8351      1.00000
     59      -0.7722      1.00000
     60      -0.7599      1.00000
     61      -0.4530      1.00000
     62      -0.3221      1.00000
     63      -0.1596      1.00000
     64      -0.1165      1.00000
     65       0.0271      0.89386
     66       0.1681      0.00307
     67       0.2197      0.00001
     68       0.5290      0.00000
     69       1.5993      0.00000
     70       2.0967      0.00000
     71       2.1783      0.00000
     72       2.2041      0.00000
     73       3.0013      0.00000
     74       3.0689      0.00000
     75       4.5584      0.00000
     76       4.6671      0.00000
     77       4.8656      0.00000
     78       5.4723      0.00000
     79       6.4660      0.00000
     80       6.7600      0.00000
     81       7.4168      0.00000
     82       7.4397      0.00000
     83       7.4898      0.00000
     84       7.5291      0.00000
     85       7.7426      0.00000
     86       7.9375      0.00000
     87       8.0052      0.00000
     88       8.0423      0.00000
     89       8.3425      0.00000
     90       8.6936      0.00000
     91       9.1723      0.00000
     92       9.3898      0.00000
     93       9.5708      0.00000
     94       9.7192      0.00000
     95       9.7814      0.00000
     96       9.8084      0.00000
     97       9.9956      0.00000
     98      10.2187      0.00000
     99      10.5044      0.00000
    100      10.6952      0.00000
    101      11.0310      0.00000
    102      11.1773      0.00000
    103      11.4600      0.00000
    104      11.6807      0.00000
    105      11.8913      0.00000
    106      12.1044      0.00000
    107      12.4009      0.00000
    108      12.4392      0.00000
    109      12.6099      0.00000
    110      12.7089      0.00000
    111      12.8332      0.00000
    112      12.8768      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.003
  0.005  -6.516   0.003  -0.002  -0.012   0.005  -6.618   0.003
 -0.004   0.003  -6.502   0.006  -0.003  -0.003   0.003  -6.604
 -0.007  -0.002   0.006  -6.517   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.691  -0.001  -0.012  -0.003
 -6.789   0.005  -0.003  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.618   0.003  -0.002  -0.012   0.005  -6.704   0.003
 -0.003   0.003  -6.604   0.006  -0.003  -0.003   0.003  -6.691
 -0.007  -0.002   0.006  -6.619   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.788  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.771   0.006   0.001
  0.006  -6.501   0.003   0.000  -0.012   0.006  -6.604   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.500   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.771   0.006   0.001  -0.005   0.001  -6.852   0.005   0.001
  0.006  -6.604   0.003   0.000  -0.012   0.005  -6.690   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.772   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.547   0.018  -0.064  -0.183  -0.006  -1.714  -0.013   0.043   0.007   0.004  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.018   4.622   0.072  -0.048  -0.211  -0.010  -2.688  -0.045   0.032   0.039   0.029  -0.012  -0.276  -0.004  -0.000   0.019
 -0.064   0.072   4.466   0.135  -0.038   0.045  -0.047  -2.923  -0.087   0.027   1.041  -0.174   0.004  -0.380   0.000   0.000
 -0.183  -0.048   0.135   4.573   0.015   0.022   0.032  -0.085  -2.655  -0.008   0.053  -0.021  -0.000  -0.009  -0.278   0.000
 -0.006  -0.211  -0.038   0.015   2.551   0.004   0.027   0.025  -0.011  -1.716  -0.001  -0.000  -0.058  -0.001   0.000   0.003
 -1.714  -0.010   0.045   0.022   0.004   2.473   0.007  -0.031   0.107  -0.002   0.005  -0.000  -0.001   0.000   0.056   0.000
 -0.013  -2.688  -0.047   0.032   0.027   0.007   2.641   0.030  -0.022   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.043  -0.045  -2.923  -0.085   0.025  -0.031   0.030   3.158   0.056  -0.018  -0.832   0.083  -0.003   0.419  -0.001   0.000
  0.007   0.032  -0.087  -2.655  -0.011   0.107  -0.022   0.056   2.618   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.004   0.039   0.027  -0.008  -1.716  -0.002   0.095  -0.018   0.006   2.474   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.041   0.053  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.417  -0.503   0.000   0.191  -0.001   0.000
  0.001  -0.012  -0.174  -0.021  -0.000  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.004  -0.380  -0.009  -0.001   0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000   0.000  -0.278   0.000   0.056   0.001  -0.001   0.266  -0.000  -0.001   0.000  -0.002   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.187   0.028   0.122   0.033   0.065  -0.118  -0.017  -0.075  -0.020  -0.044   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.061  -0.001   0.034   0.005  -0.019  -0.033   0.001  -0.022  -0.003  -0.003  -0.001   0.001   0.002  -0.001   0.000
  0.122  -0.001   0.191  -0.007   0.074  -0.082   0.001  -0.112   0.005  -0.050   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.033   0.034  -0.007   0.097   0.028  -0.022  -0.022   0.005  -0.056  -0.019  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.065   0.005   0.074   0.028   0.112  -0.044  -0.002  -0.046  -0.017  -0.067   0.010  -0.002  -0.000  -0.003  -0.002   0.000
 -0.118  -0.019  -0.082  -0.022  -0.044   0.069   0.011   0.049   0.012   0.030  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.001  -0.022  -0.002   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.075   0.001  -0.112   0.005  -0.046   0.049  -0.001   0.059  -0.003   0.030  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.012   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.044  -0.003  -0.050  -0.019  -0.067   0.030   0.001   0.030   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.003   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.111        -0.108
    CHARGE:  cpu time      0.4151: real time      0.4151
    FORLOC:  cpu time      0.0134: real time      0.0135
    FORNL :  cpu time      2.7401: real time      2.7406
    STRESS:  cpu time      4.5021: real time      4.5033
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1264: real time      0.1264
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35545.71771 35466.33383-42211.97710    -1.11659     0.07992    21.36614
  Hartree 37550.07811 37535.00018-36808.39536    -0.36310     0.02745     2.99236
  E(xc)    -562.79833  -563.16679  -568.83230    -0.00431    -0.00659     0.09935
  Local  -75308.87157-75238.34435 76690.06913     1.24257    -0.21818   -18.39312
  n-local    19.32721    19.50478    19.10207     0.01106    -0.00085    -0.31748
  augment   623.15426   624.84601   665.84564     0.02090     0.05414    -0.20403
  Kinetic  1843.15156  1865.94288  1952.78723     0.22200     0.09542    -5.41810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.11839   -18.76080     9.72198     0.01253     0.03131     0.12512
  in kB     -56.06808   -55.01940    28.51143     0.03676     0.09181     0.36695
  external pressure =      -27.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.654E-01 0.421E-01 0.187E+04   -.117E+00 -.643E-01 -.187E+04   0.317E-01 0.166E-01 -.118E+01   -.990E-04 0.617E-04 0.189E-02
   -.729E-01 -.133E-01 0.187E+04   0.116E+00 -.341E-01 -.187E+04   -.262E-01 0.309E-01 -.118E+01   0.979E-04 -.143E-05 0.197E-02
   -.569E-01 -.593E-01 0.187E+04   0.260E-01 0.116E+00 -.187E+04   0.190E-01 -.351E-01 -.124E+01   -.546E-04 0.279E-04 0.184E-02
   0.477E-01 0.847E-02 0.187E+04   -.249E-01 -.177E-01 -.187E+04   -.124E-01 0.638E-02 -.232E+01   0.574E-04 -.857E-04 0.194E-02
   -.849E-02 0.199E+01 0.116E+03   -.379E-02 -.238E+01 -.116E+03   0.127E-01 0.383E+00 0.925E+00   0.966E-04 0.136E-03 0.433E-02
   -.180E+00 -.455E+00 0.117E+03   0.189E+00 0.441E+00 -.117E+03   -.226E-02 0.286E-01 0.991E+00   -.958E-04 0.495E-04 0.438E-02
   -.201E+01 -.775E+00 0.117E+03   0.231E+01 0.977E+00 -.117E+03   -.301E+00 -.211E+00 0.802E+00   -.851E-04 -.153E-03 0.436E-02
   0.212E+01 -.806E+00 0.116E+03   -.244E+01 0.995E+00 -.116E+03   0.313E+00 -.200E+00 0.905E+00   0.685E-04 -.304E-04 0.421E-02
   -.814E+01 0.708E+00 -.149E+04   0.830E+01 -.700E+00 0.149E+04   -.683E-01 -.225E-02 -.228E+01   0.337E-03 0.963E-04 0.212E-02
   0.354E+01 -.946E+00 -.160E+04   -.369E+01 0.862E+00 0.160E+04   0.988E-01 0.597E-01 0.691E+00   0.171E-03 -.861E-04 0.274E-02
   -.879E+00 0.231E+01 -.160E+04   0.792E+00 -.233E+01 0.160E+04   0.484E-01 0.244E-01 0.101E+01   -.113E-03 0.104E-03 0.291E-02
   0.192E+01 -.179E+01 -.161E+04   -.187E+01 0.192E+01 0.160E+04   -.106E+00 -.108E+00 0.101E+01   -.674E-05 -.152E-03 0.262E-02
   0.478E+02 -.494E+00 -.139E+04   -.869E+02 0.876E+00 0.140E+04   0.392E+02 -.380E+00 -.102E+02   0.119E-03 0.177E-04 0.133E-03
   -.757E+02 0.603E+00 -.250E+03   0.833E+02 -.665E+00 0.253E+03   -.754E+01 0.613E-01 -.300E+01   -.245E-05 0.560E-05 -.545E-04
 -----------------------------------------------------------------------------------------------
   -.316E+02 0.326E+00 0.150E+02   -.284E-13 0.400E-14 -.134E-11   0.316E+02 -.326E+00 -.151E+02   0.491E-03 -.944E-05 0.354E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019824     -0.005568     -0.944536
      4.15779      0.80017      8.00000         0.016984     -0.016601     -0.934348
      2.77186      3.20067      8.00000        -0.011932      0.021773     -0.988053
      5.54372      3.20067      8.00000         0.010472     -0.002918     -1.575311
      5.54372      1.60033     10.26321         0.000488     -0.000610      1.161286
      2.77186      1.60033     10.26321         0.007180      0.014918      0.984211
      6.92965      4.00083     10.26321         0.004167     -0.009335      1.130096
      4.15779      4.00083     10.26321        -0.009939     -0.010808      1.158248
      5.53895      0.00020     12.73634         0.094975      0.005561      0.037665
      2.77325      0.00072     12.65940        -0.050403     -0.024875      0.011996
      1.38833      2.40113     12.66179        -0.039131      0.007925      0.026598
      4.16438      2.40278     12.66675        -0.049438      0.019526      0.001519
      5.40843      0.00634     14.72403         0.028707      0.002365     -0.043564
      3.55521      4.79977     15.06391         0.017694     -0.001353     -0.025808
 -----------------------------------------------------------------------------------
    total drift:                               -0.000091      0.000108      0.000105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26443947 eV

  energy  without entropy=      -80.23919749  energy(sigma->0) =      -80.25181848
 d Force =-0.1823790E-03[-0.943E-03, 0.578E-03]  d Energy =-0.1735400E-03-0.884E-05
 d Force =-0.2065013E+02[-0.206E+02,-0.207E+02]  d Ewald  =-0.2065012E+02-0.137E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0423: real time      3.0430


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3015: real time      0.3016
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3348: real time      0.3348
     LOOP+:  cpu time    110.2647: real time    110.2902


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0901
    SETDIJ:  cpu time      2.9032: real time      2.9037
     EDDAV:  cpu time      2.2746: real time      2.2749
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3333
    MIXING:  cpu time      0.1008: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time      5.7027: real time      5.7037

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1003973E-03  (-0.4128795E-01)
 number of electron     127.0000010 magnetization       1.1547978
 augmentation part       37.9346585 magnetization       0.6043280

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033062 electrons x Angstroem
 Tr[quadrupol]      -639.832960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000181 eV
 added-field ion interaction         -0.414345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12776E-01    rms(broyden)= 0.12765E-01
  rms(prec ) = 0.13106E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70814053
  Ewald energy   TEWEN  =     28787.28839899
  -Hartree energ DENC   =    -38263.91474410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97728030
  PAW double counting   =     11049.01947312   -10742.81638333
  entropy T*S    EENTRO =        -0.02514265
  eigenvalues    EBANDS =      -441.71933441
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26433872 eV

  energy without entropy =      -80.23919607  energy(sigma->0) =      -80.25176739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.9055: real time      2.9060
     EDDAV:  cpu time      2.4239: real time      2.4244
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3322
    MIXING:  cpu time      0.1031: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time      5.8661: real time      5.8671

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.4636224E-03  (-0.5454996E-03)
 number of electron     127.0000010 magnetization       1.1549656
 augmentation part       37.9345205 magnetization       0.5968077

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033751 electrons x Angstroem
 Tr[quadrupol]      -639.831455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000189 eV
 added-field ion interaction         -0.422981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13371E-01    rms(broyden)= 0.13369E-01
  rms(prec ) = 0.14589E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4297
  0.4297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69949649
  Ewald energy   TEWEN  =     28787.28839899
  -Hartree energ DENC   =    -38263.91224159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97854863
  PAW double counting   =     11048.14540118   -10741.93511043
  entropy T*S    EENTRO =        -0.02522155
  eigenvalues    EBANDS =      -441.72204690
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26480234 eV

  energy without entropy =      -80.23958079  energy(sigma->0) =      -80.25219156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9298: real time      2.9305
     EDDAV:  cpu time      2.3697: real time      2.3703
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3458: real time      0.3458
    MIXING:  cpu time      0.1065: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.8633: real time      5.8646

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2820142E-04  (-0.4442625E-04)
 number of electron     127.0000010 magnetization       1.1541764
 augmentation part       37.9344846 magnetization       0.6036013

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031224 electrons x Angstroem
 Tr[quadrupol]      -639.837275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000161 eV
 added-field ion interaction         -0.391313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84799E-02    rms(broyden)= 0.84797E-02
  rms(prec ) = 0.10393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.9695  0.3312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73119248
  Ewald energy   TEWEN  =     28787.28839899
  -Hartree energ DENC   =    -38264.04752507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97821314
  PAW double counting   =     11048.00986373   -10741.79844943
  entropy T*S    EENTRO =        -0.02515069
  eigenvalues    EBANDS =      -441.61929013
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26477414 eV

  energy without entropy =      -80.23962345  energy(sigma->0) =      -80.25219879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1239: real time      0.1241
    SETDIJ:  cpu time      2.9180: real time      2.9187
     EDDAV:  cpu time      2.3423: real time      2.3427
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3553: real time      0.3554
    MIXING:  cpu time      0.1043: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.8447: real time      5.8461

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1413550E-04  (-0.2630607E-04)
 number of electron     127.0000010 magnetization       1.1531224
 augmentation part       37.9335611 magnetization       0.6009354

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034423 electrons x Angstroem
 Tr[quadrupol]      -639.838891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000196 eV
 added-field ion interaction         -0.431400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10021E-01    rms(broyden)= 0.10021E-01
  rms(prec ) = 0.12767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  1.5232  0.3420  0.1981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69107019
  Ewald energy   TEWEN  =     28787.28839899
  -Hartree energ DENC   =    -38264.14304676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97861871
  PAW double counting   =     11047.72897094   -10741.51538812
  entropy T*S    EENTRO =        -0.02495697
  eigenvalues    EBANDS =      -441.48639983
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26476000 eV

  energy without entropy =      -80.23980303  energy(sigma->0) =      -80.25228152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1211: real time      0.1212
    SETDIJ:  cpu time      2.9074: real time      2.9088
     EDDAV:  cpu time      2.4067: real time      2.4071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3349: real time      0.3351
    MIXING:  cpu time      0.1053: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      5.8763: real time      5.8784

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1439573E-03  (-0.1936700E-04)
 number of electron     127.0000010 magnetization       1.1522208
 augmentation part       37.9342212 magnetization       0.5984859

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032127 electrons x Angstroem
 Tr[quadrupol]      -639.839905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000171 eV
 added-field ion interaction         -0.402623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35130E-02    rms(broyden)= 0.35129E-02
  rms(prec ) = 0.38427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8450
  2.2012  0.6709  0.3191  0.1887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71987311
  Ewald energy   TEWEN  =     28787.28839899
  -Hartree energ DENC   =    -38264.14463299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97856637
  PAW double counting   =     11047.28654671   -10741.07084582
  entropy T*S    EENTRO =        -0.02523567
  eigenvalues    EBANDS =      -441.51525957
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26461605 eV

  energy without entropy =      -80.23938038  energy(sigma->0) =      -80.25199821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1137: real time      0.1138
    SETDIJ:  cpu time      2.9047: real time      2.9053
     EDDAV:  cpu time      2.3623: real time      2.3627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3325
    MIXING:  cpu time      0.1069: real time      0.1070
    --------------------------------------------
      LOOP:  cpu time      5.8210: real time      5.8222

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.8216506E-05  (-0.5568757E-05)
 number of electron     127.0000010 magnetization       1.1518081
 augmentation part       37.9341208 magnetization       0.5992285

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032369 electrons x Angstroem
 Tr[quadrupol]      -639.841279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000174 eV
 added-field ion interaction         -0.405659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26341E-02    rms(broyden)= 0.26340E-02
  rms(prec ) = 0.27907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.3493  0.8249  0.1851  0.3578  0.3578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71683432
  Ewald energy   TEWEN  =     28787.28839899
  -Hartree energ DENC   =    -38264.17229827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97820891
  PAW double counting   =     11046.98624377   -10740.76829880
  entropy T*S    EENTRO =        -0.02507613
  eigenvalues    EBANDS =      -441.48659346
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26460783 eV

  energy without entropy =      -80.23953170  energy(sigma->0) =      -80.25206976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.9058: real time      2.9064
     EDDAV:  cpu time      2.4416: real time      2.4419
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4584: real time      5.4593

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.9905198E-06  (-0.8783237E-06)
 number of electron     127.0000010 magnetization       1.1518081
 augmentation part       37.9341208 magnetization       0.5992285

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032394 electrons x Angstroem
 Tr[quadrupol]      -639.841112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000174 eV
 added-field ion interaction         -0.405970 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71652327
  Ewald energy   TEWEN  =     28787.28839899
  -Hartree energ DENC   =    -38264.16600618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97830789
  PAW double counting   =     11046.90846947   -10740.69021014
  entropy T*S    EENTRO =        -0.02515562
  eigenvalues    EBANDS =      -441.49290934
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26460882 eV

  energy without entropy =      -80.23945320  energy(sigma->0) =      -80.25203101


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7352       2 -73.7361       3 -73.7400       4 -73.7631       5 -74.1180
       6 -73.9386       7 -74.1146       8 -74.1129       9 -74.6283      10 -73.6267
      11 -73.6198      12 -73.6169      13 -75.1951      14 -38.9821
 
 
 
 E-fermi :   0.0718     XC(G=0):  -5.6084     alpha+bet : -5.6943

 val. band max:        0.0489688829   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0745727639   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0256038810
 Fermi energy:         0.0718235725

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8452      1.00000
      2      -9.1667      1.00000
      3      -7.5823      1.00000
      4      -7.0680      1.00000
      5      -6.8005      1.00000
      6      -6.5841      1.00000
      7      -6.5698      1.00000
      8      -6.4899      1.00000
      9      -6.3488      1.00000
     10      -6.3457      1.00000
     11      -6.2947      1.00000
     12      -5.9090      1.00000
     13      -5.9049      1.00000
     14      -5.8380      1.00000
     15      -5.7659      1.00000
     16      -5.7514      1.00000
     17      -5.6679      1.00000
     18      -4.6417      1.00000
     19      -4.5355      1.00000
     20      -4.1235      1.00000
     21      -3.9996      1.00000
     22      -3.9617      1.00000
     23      -3.8919      1.00000
     24      -3.7637      1.00000
     25      -3.6326      1.00000
     26      -3.6314      1.00000
     27      -3.5227      1.00000
     28      -3.3163      1.00000
     29      -3.3122      1.00000
     30      -3.1888      1.00000
     31      -3.1871      1.00000
     32      -2.9744      1.00000
     33      -2.9177      1.00000
     34      -2.8586      1.00000
     35      -2.8413      1.00000
     36      -2.4126      1.00000
     37      -2.2530      1.00000
     38      -2.2134      1.00000
     39      -1.9059      1.00000
     40      -1.5482      1.00000
     41      -1.4395      1.00000
     42      -1.4015      1.00000
     43      -1.3984      1.00000
     44      -1.3515      1.00000
     45      -1.3337      1.00000
     46      -1.3099      1.00000
     47      -0.9305      1.00000
     48      -0.7616      1.00000
     49      -0.6809      1.00000
     50      -0.6156      1.00000
     51      -0.3691      1.00000
     52      -0.3344      1.00000
     53      -0.2575      1.00000
     54      -0.2010      1.00000
     55      -0.1945      1.00000
     56      -0.1074      1.00000
     57      -0.1033      1.00000
     58       0.0428      0.79450
     59       0.0746      0.46901
     60       0.0755      0.45849
     61       0.2135      0.00003
     62       0.2653      0.00000
     63       0.2694      0.00000
     64       0.3896      0.00000
     65       0.3901      0.00000
     66       0.3907      0.00000
     67       0.4806      0.00000
     68       0.9869      0.00000
     69       1.1468      0.00000
     70       1.2788      0.00000
     71       1.6206      0.00000
     72       2.7176      0.00000
     73       2.7556      0.00000
     74       2.7817      0.00000
     75       2.7907      0.00000
     76       2.8149      0.00000
     77       2.8559      0.00000
     78       5.3020      0.00000
     79       5.7156      0.00000
     80       5.8576      0.00000
     81       5.8844      0.00000
     82       5.9471      0.00000
     83       6.0770      0.00000
     84       6.1068      0.00000
     85       6.4334      0.00000
     86       6.6033      0.00000
     87       6.8220      0.00000
     88       6.8569      0.00000
     89       7.7536      0.00000
     90       8.0847      0.00000
     91       8.6224      0.00000
     92       9.1918      0.00000
     93       9.4362      0.00000
     94       9.8287      0.00000
     95      10.1669      0.00000
     96      10.6190      0.00000
     97      10.8061      0.00000
     98      10.9625      0.00000
     99      11.0592      0.00000
    100      11.0649      0.00000
    101      11.1133      0.00000
    102      11.1572      0.00000
    103      11.3180      0.00000
    104      11.5277      0.00000
    105      12.0328      0.00000
    106      12.1349      0.00000
    107      12.1918      0.00000
    108      12.3595      0.00000
    109      12.5591      0.00000
    110      12.5946      0.00000
    111      12.6821      0.00000
    112      12.8355      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8437      1.00000
      2      -7.4120      1.00000
      3      -7.3153      1.00000
      4      -6.6887      1.00000
      5      -6.0741      1.00000
      6      -6.0124      1.00000
      7      -5.7083      1.00000
      8      -5.6412      1.00000
      9      -5.5223      1.00000
     10      -5.5163      1.00000
     11      -5.3611      1.00000
     12      -5.3243      1.00000
     13      -5.0481      1.00000
     14      -5.0084      1.00000
     15      -4.8125      1.00000
     16      -4.7134      1.00000
     17      -4.6386      1.00000
     18      -4.6176      1.00000
     19      -4.3886      1.00000
     20      -4.2988      1.00000
     21      -4.2206      1.00000
     22      -4.1718      1.00000
     23      -4.1418      1.00000
     24      -4.1044      1.00000
     25      -3.9432      1.00000
     26      -3.7138      1.00000
     27      -3.6146      1.00000
     28      -3.5874      1.00000
     29      -3.4872      1.00000
     30      -3.3699      1.00000
     31      -3.3355      1.00000
     32      -3.3012      1.00000
     33      -3.1826      1.00000
     34      -3.0518      1.00000
     35      -3.0181      1.00000
     36      -2.9748      1.00000
     37      -2.9405      1.00000
     38      -2.9106      1.00000
     39      -2.8285      1.00000
     40      -2.6573      1.00000
     41      -2.6199      1.00000
     42      -2.5233      1.00000
     43      -2.4288      1.00000
     44      -2.1784      1.00000
     45      -2.1573      1.00000
     46      -2.0761      1.00000
     47      -1.8485      1.00000
     48      -1.8381      1.00000
     49      -1.7488      1.00000
     50      -1.7320      1.00000
     51      -1.6290      1.00000
     52      -1.5853      1.00000
     53      -1.5396      1.00000
     54      -1.4592      1.00000
     55      -1.4473      1.00000
     56      -1.2938      1.00000
     57      -0.9141      1.00000
     58      -0.8778      1.00000
     59      -0.8200      1.00000
     60      -0.7363      1.00000
     61      -0.5325      1.00000
     62      -0.4669      1.00000
     63      -0.2126      1.00000
     64      -0.1336      1.00000
     65      -0.0433      0.99943
     66       0.0384      0.82784
     67       0.1244      0.06853
     68       0.4850      0.00000
     69       1.5141      0.00000
     70       2.0452      0.00000
     71       2.1300      0.00000
     72       2.1849      0.00000
     73       3.0115      0.00000
     74       3.0264      0.00000
     75       4.5639      0.00000
     76       4.6935      0.00000
     77       4.8252      0.00000
     78       5.4446      0.00000
     79       6.3866      0.00000
     80       6.8916      0.00000
     81       7.3596      0.00000
     82       7.4265      0.00000
     83       7.5022      0.00000
     84       7.6185      0.00000
     85       7.9070      0.00000
     86       8.0044      0.00000
     87       8.0494      0.00000
     88       8.0938      0.00000
     89       8.3029      0.00000
     90       8.6112      0.00000
     91       9.2248      0.00000
     92       9.4733      0.00000
     93       9.4845      0.00000
     94       9.6982      0.00000
     95       9.7496      0.00000
     96       9.9280      0.00000
     97      10.0818      0.00000
     98      10.1436      0.00000
     99      10.5330      0.00000
    100      10.7275      0.00000
    101      11.1081      0.00000
    102      11.2606      0.00000
    103      11.4934      0.00000
    104      11.5963      0.00000
    105      11.9484      0.00000
    106      12.1609      0.00000
    107      12.3118      0.00000
    108      12.5866      0.00000
    109      12.6399      0.00000
    110      12.7774      0.00000
    111      12.8315      0.00000
    112      12.9121      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8438      1.00000
      2      -7.4146      1.00000
      3      -7.3217      1.00000
      4      -6.6699      1.00000
      5      -6.0649      1.00000
      6      -6.0482      1.00000
      7      -5.6866      1.00000
      8      -5.6182      1.00000
      9      -5.5216      1.00000
     10      -5.5030      1.00000
     11      -5.3671      1.00000
     12      -5.3183      1.00000
     13      -5.0566      1.00000
     14      -5.0085      1.00000
     15      -4.8998      1.00000
     16      -4.7306      1.00000
     17      -4.6359      1.00000
     18      -4.6047      1.00000
     19      -4.4222      1.00000
     20      -4.3168      1.00000
     21      -4.2059      1.00000
     22      -4.1705      1.00000
     23      -4.1306      1.00000
     24      -4.0874      1.00000
     25      -3.8590      1.00000
     26      -3.7036      1.00000
     27      -3.6218      1.00000
     28      -3.5862      1.00000
     29      -3.4724      1.00000
     30      -3.3683      1.00000
     31      -3.3383      1.00000
     32      -3.3046      1.00000
     33      -3.1843      1.00000
     34      -3.0486      1.00000
     35      -3.0166      1.00000
     36      -2.9766      1.00000
     37      -2.9420      1.00000
     38      -2.9034      1.00000
     39      -2.8057      1.00000
     40      -2.6592      1.00000
     41      -2.6219      1.00000
     42      -2.5280      1.00000
     43      -2.5120      1.00000
     44      -2.1756      1.00000
     45      -2.1563      1.00000
     46      -2.0647      1.00000
     47      -1.8517      1.00000
     48      -1.8301      1.00000
     49      -1.7435      1.00000
     50      -1.7311      1.00000
     51      -1.6299      1.00000
     52      -1.5913      1.00000
     53      -1.5258      1.00000
     54      -1.4602      1.00000
     55      -1.4579      1.00000
     56      -1.2910      1.00000
     57      -0.9160      1.00000
     58      -0.8650      1.00000
     59      -0.8209      1.00000
     60      -0.7385      1.00000
     61      -0.5357      1.00000
     62      -0.4578      1.00000
     63      -0.2159      1.00000
     64      -0.1374      1.00000
     65      -0.0425      0.99939
     66       0.0374      0.83471
     67       0.1294      0.05173
     68       0.4783      0.00000
     69       1.5124      0.00000
     70       2.0448      0.00000
     71       2.1295      0.00000
     72       2.1813      0.00000
     73       3.0128      0.00000
     74       3.0254      0.00000
     75       4.5234      0.00000
     76       4.7152      0.00000
     77       4.8243      0.00000
     78       5.4672      0.00000
     79       6.3994      0.00000
     80       6.8902      0.00000
     81       7.3541      0.00000
     82       7.4389      0.00000
     83       7.4963      0.00000
     84       7.6268      0.00000
     85       7.9084      0.00000
     86       8.0023      0.00000
     87       8.0406      0.00000
     88       8.1230      0.00000
     89       8.3292      0.00000
     90       8.5444      0.00000
     91       9.1627      0.00000
     92       9.4445      0.00000
     93       9.5637      0.00000
     94       9.7062      0.00000
     95       9.7814      0.00000
     96       9.9614      0.00000
     97      10.0755      0.00000
     98      10.1103      0.00000
     99      10.4967      0.00000
    100      10.6855      0.00000
    101      11.0973      0.00000
    102      11.2524      0.00000
    103      11.4579      0.00000
    104      11.6727      0.00000
    105      11.9638      0.00000
    106      12.1922      0.00000
    107      12.3542      0.00000
    108      12.5459      0.00000
    109      12.7592      0.00000
    110      12.7854      0.00000
    111      12.8131      0.00000
    112      12.8686      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8439      1.00000
      2      -7.4161      1.00000
      3      -7.3149      1.00000
      4      -6.6720      1.00000
      5      -6.0746      1.00000
      6      -6.0418      1.00000
      7      -5.6996      1.00000
      8      -5.6336      1.00000
      9      -5.5220      1.00000
     10      -5.5039      1.00000
     11      -5.3763      1.00000
     12      -5.2881      1.00000
     13      -5.0497      1.00000
     14      -5.0033      1.00000
     15      -4.8573      1.00000
     16      -4.7353      1.00000
     17      -4.6420      1.00000
     18      -4.5948      1.00000
     19      -4.4127      1.00000
     20      -4.2622      1.00000
     21      -4.2311      1.00000
     22      -4.1720      1.00000
     23      -4.1217      1.00000
     24      -4.0247      1.00000
     25      -3.9534      1.00000
     26      -3.7852      1.00000
     27      -3.5984      1.00000
     28      -3.5666      1.00000
     29      -3.4651      1.00000
     30      -3.3682      1.00000
     31      -3.3349      1.00000
     32      -3.3006      1.00000
     33      -3.1759      1.00000
     34      -3.0460      1.00000
     35      -3.0234      1.00000
     36      -2.9928      1.00000
     37      -2.9425      1.00000
     38      -2.9120      1.00000
     39      -2.7981      1.00000
     40      -2.6572      1.00000
     41      -2.6536      1.00000
     42      -2.5624      1.00000
     43      -2.5229      1.00000
     44      -2.2147      1.00000
     45      -2.1658      1.00000
     46      -2.1421      1.00000
     47      -1.8489      1.00000
     48      -1.8189      1.00000
     49      -1.7543      1.00000
     50      -1.7288      1.00000
     51      -1.6235      1.00000
     52      -1.5853      1.00000
     53      -1.4587      1.00000
     54      -1.4567      1.00000
     55      -1.4169      1.00000
     56      -1.0557      1.00000
     57      -1.0418      1.00000
     58      -0.8994      1.00000
     59      -0.8438      1.00000
     60      -0.8137      1.00000
     61      -0.5047      1.00000
     62      -0.3709      1.00000
     63      -0.2138      1.00000
     64      -0.1748      1.00000
     65      -0.0441      0.99948
     66       0.0490      0.74100
     67       0.1284      0.05475
     68       0.4768      0.00000
     69       1.5487      0.00000
     70       2.0355      0.00000
     71       2.1162      0.00000
     72       2.1452      0.00000
     73       2.9816      0.00000
     74       3.0338      0.00000
     75       4.5309      0.00000
     76       4.6431      0.00000
     77       4.8275      0.00000
     78       5.4362      0.00000
     79       6.4727      0.00000
     80       6.7903      0.00000
     81       7.4375      0.00000
     82       7.4755      0.00000
     83       7.4922      0.00000
     84       7.5180      0.00000
     85       7.8742      0.00000
     86       7.9970      0.00000
     87       8.0210      0.00000
     88       8.1221      0.00000
     89       8.3266      0.00000
     90       8.6875      0.00000
     91       9.2228      0.00000
     92       9.4224      0.00000
     93       9.5836      0.00000
     94       9.7800      0.00000
     95       9.7944      0.00000
     96       9.9181      0.00000
     97      10.0576      0.00000
     98      10.2557      0.00000
     99      10.5460      0.00000
    100      10.7342      0.00000
    101      11.2168      0.00000
    102      11.3533      0.00000
    103      11.4708      0.00000
    104      11.7089      0.00000
    105      11.9459      0.00000
    106      12.1403      0.00000
    107      12.4124      0.00000
    108      12.4965      0.00000
    109      12.6427      0.00000
    110      12.7787      0.00000
    111      12.8659      0.00000
    112      12.8959      0.00000
 Fermi energy:         0.0718235725

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8322      1.00000
      2      -9.1500      1.00000
      3      -7.5748      1.00000
      4      -7.0222      1.00000
      5      -6.7684      1.00000
      6      -6.5029      1.00000
      7      -6.4793      1.00000
      8      -6.4217      1.00000
      9      -6.3156      1.00000
     10      -6.3128      1.00000
     11      -6.2574      1.00000
     12      -5.8910      1.00000
     13      -5.8873      1.00000
     14      -5.8205      1.00000
     15      -5.7086      1.00000
     16      -5.6936      1.00000
     17      -5.6102      1.00000
     18      -4.6173      1.00000
     19      -4.5148      1.00000
     20      -4.0991      1.00000
     21      -3.9494      1.00000
     22      -3.8990      1.00000
     23      -3.8238      1.00000
     24      -3.6887      1.00000
     25      -3.5092      1.00000
     26      -3.5085      1.00000
     27      -3.4598      1.00000
     28      -3.2628      1.00000
     29      -3.2567      1.00000
     30      -3.1632      1.00000
     31      -3.1615      1.00000
     32      -2.9498      1.00000
     33      -2.8505      1.00000
     34      -2.7883      1.00000
     35      -2.7859      1.00000
     36      -2.3766      1.00000
     37      -2.2294      1.00000
     38      -2.1881      1.00000
     39      -1.8345      1.00000
     40      -1.5164      1.00000
     41      -1.3929      1.00000
     42      -1.3311      1.00000
     43      -1.3280      1.00000
     44      -1.3119      1.00000
     45      -1.2720      1.00000
     46      -1.2360      1.00000
     47      -0.8868      1.00000
     48      -0.7304      1.00000
     49      -0.6517      1.00000
     50      -0.5689      1.00000
     51      -0.3003      1.00000
     52      -0.2688      1.00000
     53      -0.2030      1.00000
     54      -0.1520      1.00000
     55      -0.1453      1.00000
     56      -0.0424      0.99938
     57      -0.0388      0.99913
     58       0.2009      0.00013
     59       0.2142      0.00003
     60       0.2170      0.00002
     61       0.2636      0.00000
     62       0.2993      0.00000
     63       0.3033      0.00000
     64       0.4344      0.00000
     65       0.4705      0.00000
     66       0.4735      0.00000
     67       0.5026      0.00000
     68       1.0054      0.00000
     69       1.1547      0.00000
     70       1.2894      0.00000
     71       1.6370      0.00000
     72       2.7521      0.00000
     73       2.7983      0.00000
     74       2.8155      0.00000
     75       2.8347      0.00000
     76       2.8721      0.00000
     77       2.8975      0.00000
     78       5.2241      0.00000
     79       5.6438      0.00000
     80       5.8713      0.00000
     81       5.9128      0.00000
     82       6.0069      0.00000
     83       6.0977      0.00000
     84       6.1321      0.00000
     85       6.3758      0.00000
     86       6.4850      0.00000
     87       6.8551      0.00000
     88       6.9067      0.00000
     89       7.7665      0.00000
     90       7.9225      0.00000
     91       8.5333      0.00000
     92       9.1896      0.00000
     93       9.4484      0.00000
     94       9.8316      0.00000
     95      10.1842      0.00000
     96      10.6332      0.00000
     97      10.7915      0.00000
     98      10.9006      0.00000
     99      11.0325      0.00000
    100      11.0497      0.00000
    101      11.0933      0.00000
    102      11.1379      0.00000
    103      11.2211      0.00000
    104      11.4910      0.00000
    105      11.9529      0.00000
    106      12.0083      0.00000
    107      12.0690      0.00000
    108      12.1757      0.00000
    109      12.3992      0.00000
    110      12.4208      0.00000
    111      12.4996      0.00000
    112      12.7237      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8308      1.00000
      2      -7.3919      1.00000
      3      -7.2926      1.00000
      4      -6.6767      1.00000
      5      -6.0535      1.00000
      6      -5.9872      1.00000
      7      -5.6591      1.00000
      8      -5.5744      1.00000
      9      -5.4845      1.00000
     10      -5.4705      1.00000
     11      -5.3160      1.00000
     12      -5.2778      1.00000
     13      -4.9620      1.00000
     14      -4.9030      1.00000
     15      -4.7571      1.00000
     16      -4.6698      1.00000
     17      -4.5987      1.00000
     18      -4.5788      1.00000
     19      -4.3526      1.00000
     20      -4.2699      1.00000
     21      -4.1477      1.00000
     22      -4.1119      1.00000
     23      -4.0800      1.00000
     24      -4.0528      1.00000
     25      -3.8771      1.00000
     26      -3.6613      1.00000
     27      -3.5839      1.00000
     28      -3.5378      1.00000
     29      -3.4480      1.00000
     30      -3.3204      1.00000
     31      -3.3052      1.00000
     32      -3.2490      1.00000
     33      -3.1553      1.00000
     34      -3.0098      1.00000
     35      -2.9829      1.00000
     36      -2.9323      1.00000
     37      -2.9041      1.00000
     38      -2.8748      1.00000
     39      -2.7800      1.00000
     40      -2.6127      1.00000
     41      -2.5514      1.00000
     42      -2.4444      1.00000
     43      -2.3991      1.00000
     44      -2.0962      1.00000
     45      -2.0485      1.00000
     46      -1.9951      1.00000
     47      -1.8101      1.00000
     48      -1.7880      1.00000
     49      -1.7142      1.00000
     50      -1.6763      1.00000
     51      -1.5903      1.00000
     52      -1.5296      1.00000
     53      -1.5063      1.00000
     54      -1.4083      1.00000
     55      -1.3825      1.00000
     56      -1.2326      1.00000
     57      -0.8566      1.00000
     58      -0.7890      1.00000
     59      -0.7737      1.00000
     60      -0.6761      1.00000
     61      -0.4856      1.00000
     62      -0.4039      1.00000
     63      -0.1593      1.00000
     64      -0.0783      0.99999
     65       0.0270      0.89767
     66       0.1622      0.00528
     67       0.2159      0.00002
     68       0.5400      0.00000
     69       1.5647      0.00000
     70       2.1176      0.00000
     71       2.1930      0.00000
     72       2.2377      0.00000
     73       3.0391      0.00000
     74       3.0596      0.00000
     75       4.5856      0.00000
     76       4.7247      0.00000
     77       4.8629      0.00000
     78       5.4775      0.00000
     79       6.3685      0.00000
     80       6.8206      0.00000
     81       7.2741      0.00000
     82       7.4617      0.00000
     83       7.5313      0.00000
     84       7.5484      0.00000
     85       7.7247      0.00000
     86       7.8501      0.00000
     87       8.0004      0.00000
     88       8.0315      0.00000
     89       8.3145      0.00000
     90       8.5928      0.00000
     91       9.1680      0.00000
     92       9.4191      0.00000
     93       9.4672      0.00000
     94       9.6086      0.00000
     95       9.7042      0.00000
     96       9.8308      0.00000
     97       9.9584      0.00000
     98      10.0527      0.00000
     99      10.4859      0.00000
    100      10.6496      0.00000
    101      10.8751      0.00000
    102      11.0096      0.00000
    103      11.4542      0.00000
    104      11.5360      0.00000
    105      11.8568      0.00000
    106      12.1094      0.00000
    107      12.2487      0.00000
    108      12.5125      0.00000
    109      12.5482      0.00000
    110      12.6730      0.00000
    111      12.7808      0.00000
    112      12.8707      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8308      1.00000
      2      -7.3944      1.00000
      3      -7.2991      1.00000
      4      -6.6581      1.00000
      5      -6.0449      1.00000
      6      -6.0215      1.00000
      7      -5.6331      1.00000
      8      -5.5565      1.00000
      9      -5.4827      1.00000
     10      -5.4576      1.00000
     11      -5.3210      1.00000
     12      -5.2716      1.00000
     13      -4.9776      1.00000
     14      -4.9033      1.00000
     15      -4.8416      1.00000
     16      -4.6876      1.00000
     17      -4.5985      1.00000
     18      -4.5662      1.00000
     19      -4.3693      1.00000
     20      -4.2876      1.00000
     21      -4.1312      1.00000
     22      -4.1144      1.00000
     23      -4.0977      1.00000
     24      -4.0054      1.00000
     25      -3.7986      1.00000
     26      -3.6566      1.00000
     27      -3.5947      1.00000
     28      -3.5321      1.00000
     29      -3.4361      1.00000
     30      -3.3186      1.00000
     31      -3.3051      1.00000
     32      -3.2491      1.00000
     33      -3.1579      1.00000
     34      -3.0071      1.00000
     35      -2.9816      1.00000
     36      -2.9342      1.00000
     37      -2.9050      1.00000
     38      -2.8670      1.00000
     39      -2.7567      1.00000
     40      -2.6130      1.00000
     41      -2.5582      1.00000
     42      -2.4818      1.00000
     43      -2.4488      1.00000
     44      -2.0901      1.00000
     45      -2.0472      1.00000
     46      -1.9884      1.00000
     47      -1.8056      1.00000
     48      -1.7861      1.00000
     49      -1.7126      1.00000
     50      -1.6725      1.00000
     51      -1.5916      1.00000
     52      -1.5367      1.00000
     53      -1.4926      1.00000
     54      -1.4095      1.00000
     55      -1.3912      1.00000
     56      -1.2298      1.00000
     57      -0.8584      1.00000
     58      -0.7776      1.00000
     59      -0.7731      1.00000
     60      -0.6795      1.00000
     61      -0.4876      1.00000
     62      -0.3963      1.00000
     63      -0.1641      1.00000
     64      -0.0805      0.99999
     65       0.0278      0.89325
     66       0.1640      0.00457
     67       0.2191      0.00002
     68       0.5321      0.00000
     69       1.5636      0.00000
     70       2.1178      0.00000
     71       2.1919      0.00000
     72       2.2345      0.00000
     73       3.0375      0.00000
     74       3.0615      0.00000
     75       4.5462      0.00000
     76       4.7470      0.00000
     77       4.8616      0.00000
     78       5.4977      0.00000
     79       6.3826      0.00000
     80       6.8180      0.00000
     81       7.2796      0.00000
     82       7.4703      0.00000
     83       7.5296      0.00000
     84       7.5447      0.00000
     85       7.7143      0.00000
     86       7.8801      0.00000
     87       7.9966      0.00000
     88       8.0260      0.00000
     89       8.3464      0.00000
     90       8.5321      0.00000
     91       9.1313      0.00000
     92       9.3854      0.00000
     93       9.5200      0.00000
     94       9.6382      0.00000
     95       9.6977      0.00000
     96       9.8594      0.00000
     97       9.9771      0.00000
     98      10.0220      0.00000
     99      10.4466      0.00000
    100      10.6311      0.00000
    101      10.8709      0.00000
    102      10.9938      0.00000
    103      11.3659      0.00000
    104      11.6066      0.00000
    105      11.9177      0.00000
    106      12.1429      0.00000
    107      12.2877      0.00000
    108      12.4720      0.00000
    109      12.6574      0.00000
    110      12.6874      0.00000
    111      12.7398      0.00000
    112      12.8465      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8310      1.00000
      2      -7.3961      1.00000
      3      -7.2926      1.00000
      4      -6.6598      1.00000
      5      -6.0553      1.00000
      6      -6.0163      1.00000
      7      -5.6500      1.00000
      8      -5.5705      1.00000
      9      -5.4804      1.00000
     10      -5.4609      1.00000
     11      -5.3310      1.00000
     12      -5.2412      1.00000
     13      -4.9644      1.00000
     14      -4.8988      1.00000
     15      -4.8007      1.00000
     16      -4.6933      1.00000
     17      -4.6017      1.00000
     18      -4.5570      1.00000
     19      -4.3690      1.00000
     20      -4.2125      1.00000
     21      -4.1739      1.00000
     22      -4.1051      1.00000
     23      -4.0847      1.00000
     24      -3.9579      1.00000
     25      -3.9009      1.00000
     26      -3.7276      1.00000
     27      -3.5703      1.00000
     28      -3.5104      1.00000
     29      -3.4308      1.00000
     30      -3.3161      1.00000
     31      -3.3062      1.00000
     32      -3.2462      1.00000
     33      -3.1497      1.00000
     34      -3.0030      1.00000
     35      -2.9845      1.00000
     36      -2.9506      1.00000
     37      -2.9055      1.00000
     38      -2.8767      1.00000
     39      -2.7487      1.00000
     40      -2.6218      1.00000
     41      -2.6071      1.00000
     42      -2.5112      1.00000
     43      -2.4435      1.00000
     44      -2.1564      1.00000
     45      -2.0637      1.00000
     46      -2.0175      1.00000
     47      -1.7965      1.00000
     48      -1.7854      1.00000
     49      -1.7028      1.00000
     50      -1.6867      1.00000
     51      -1.5866      1.00000
     52      -1.5294      1.00000
     53      -1.4047      1.00000
     54      -1.3969      1.00000
     55      -1.3798      1.00000
     56      -0.9921      1.00000
     57      -0.9803      1.00000
     58      -0.8343      1.00000
     59      -0.7691      1.00000
     60      -0.7606      1.00000
     61      -0.4521      1.00000
     62      -0.3211      1.00000
     63      -0.1591      1.00000
     64      -0.1161      1.00000
     65       0.0268      0.89836
     66       0.1680      0.00326
     67       0.2193      0.00002
     68       0.5308      0.00000
     69       1.5987      0.00000
     70       2.0967      0.00000
     71       2.1791      0.00000
     72       2.2059      0.00000
     73       3.0043      0.00000
     74       3.0712      0.00000
     75       4.5580      0.00000
     76       4.6662      0.00000
     77       4.8659      0.00000
     78       5.4706      0.00000
     79       6.4529      0.00000
     80       6.7330      0.00000
     81       7.4022      0.00000
     82       7.4183      0.00000
     83       7.4882      0.00000
     84       7.5298      0.00000
     85       7.6474      0.00000
     86       7.8536      0.00000
     87       8.0062      0.00000
     88       8.0426      0.00000
     89       8.3422      0.00000
     90       8.6809      0.00000
     91       9.1494      0.00000
     92       9.3715      0.00000
     93       9.5543      0.00000
     94       9.6738      0.00000
     95       9.7412      0.00000
     96       9.7853      0.00000
     97       9.9639      0.00000
     98      10.1941      0.00000
     99      10.4699      0.00000
    100      10.6802      0.00000
    101      10.9438      0.00000
    102      11.1055      0.00000
    103      11.4513      0.00000
    104      11.6567      0.00000
    105      11.8640      0.00000
    106      12.0806      0.00000
    107      12.3756      0.00000
    108      12.4019      0.00000
    109      12.5863      0.00000
    110      12.6667      0.00000
    111      12.8066      0.00000
    112      12.8731      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.003
  0.005  -6.516   0.003  -0.002  -0.012   0.005  -6.618   0.003
 -0.004   0.003  -6.502   0.006  -0.003  -0.003   0.003  -6.604
 -0.007  -0.002   0.006  -6.517   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.691  -0.001  -0.012  -0.003
 -6.789   0.005  -0.003  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.618   0.003  -0.002  -0.012   0.005  -6.704   0.003
 -0.003   0.003  -6.604   0.006  -0.003  -0.003   0.003  -6.691
 -0.007  -0.002   0.006  -6.619   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.788  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.771   0.006   0.001
  0.006  -6.501   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.500   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.771   0.006   0.001  -0.005   0.001  -6.852   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.690   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.772   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.546   0.019  -0.065  -0.182  -0.006  -1.712  -0.013   0.044   0.006   0.004  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.626   0.071  -0.047  -0.210  -0.011  -2.690  -0.045   0.031   0.038   0.029  -0.012  -0.276  -0.004  -0.001   0.019
 -0.065   0.071   4.465   0.135  -0.039   0.046  -0.046  -2.922  -0.087   0.027   1.041  -0.174   0.004  -0.380   0.000   0.000
 -0.182  -0.047   0.135   4.578   0.015   0.021   0.031  -0.085  -2.658  -0.008   0.053  -0.021  -0.001  -0.009  -0.278   0.000
 -0.006  -0.210  -0.039   0.015   2.551   0.004   0.027   0.026  -0.011  -1.715  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.712  -0.011   0.046   0.021   0.004   2.471   0.008  -0.031   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.013  -2.690  -0.046   0.031   0.027   0.008   2.642   0.030  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.044  -0.045  -2.922  -0.085   0.026  -0.031   0.030   3.158   0.056  -0.018  -0.832   0.083  -0.003   0.419  -0.001   0.000
  0.006   0.031  -0.087  -2.658  -0.011   0.108  -0.021   0.056   2.619   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.004   0.038   0.027  -0.008  -1.715  -0.003   0.095  -0.018   0.006   2.472   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.041   0.053  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.001  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.004  -0.380  -0.009  -0.001   0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.000  -0.278   0.000   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.185   0.028   0.121   0.033   0.064  -0.117  -0.017  -0.075  -0.020  -0.044   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.059  -0.002   0.034   0.005  -0.019  -0.033   0.002  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.121  -0.002   0.190  -0.008   0.073  -0.082   0.002  -0.111   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.033   0.034  -0.008   0.096   0.028  -0.022  -0.022   0.005  -0.056  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.064   0.005   0.073   0.028   0.110  -0.044  -0.002  -0.045  -0.017  -0.066   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.117  -0.019  -0.082  -0.022  -0.044   0.068   0.011   0.049   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.002  -0.022  -0.002   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.075   0.002  -0.111   0.005  -0.045   0.049  -0.001   0.059  -0.004   0.030  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.012   0.014  -0.004   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.044  -0.003  -0.049  -0.019  -0.066   0.029   0.001   0.030   0.011   0.034  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.202        -0.009
    CHARGE:  cpu time      0.4030: real time      0.4031
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7227: real time      2.7232
    STRESS:  cpu time      4.4759: real time      4.4765
    FORCOR:  cpu time      0.0618: real time      0.0618
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.0993: real time      0.0993
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35532.95413 35453.73526-42199.41455    -0.96570     0.09695    20.51122
  Hartree 37537.74419 37522.72184-36796.29938    -0.24146     0.05079     2.51738
  E(xc)    -562.78546  -563.15260  -568.82560    -0.00564    -0.00659     0.09655
  Local  -75283.70484-75213.36626 76665.33552     0.94688    -0.26091   -17.11908
  n-local    19.25011    19.43808    18.95591    -0.00485    -0.00470    -0.33154
  augment   623.12950   624.81486   665.92282     0.04246     0.05531    -0.16960
  Kinetic  1843.12511  1865.84537  1952.88151     0.25194     0.09963    -5.35549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.16459   -18.84078     9.67889     0.02364     0.03048     0.14945
  in kB     -56.20358   -55.25395    28.38509     0.06932     0.08940     0.43830
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.522E-01 0.242E-01 0.187E+04   -.106E+00 -.471E-01 -.187E+04   0.311E-01 0.156E-01 -.118E+01   0.323E-02 0.219E-02 0.162E-01
   -.605E-01 -.167E-01 0.187E+04   0.106E+00 -.334E-01 -.187E+04   -.254E-01 0.313E-01 -.117E+01   -.314E-02 0.244E-02 0.159E-01
   -.450E-01 -.407E-01 0.187E+04   0.120E-01 0.101E+00 -.187E+04   0.207E-01 -.348E-01 -.124E+01   0.230E-03 -.415E-02 0.156E-01
   0.294E-01 0.113E-01 0.187E+04   -.114E-01 -.207E-01 -.187E+04   -.881E-02 0.690E-02 -.232E+01   -.296E-03 -.488E-03 0.129E-01
   -.858E-01 0.172E+01 0.116E+03   0.725E-01 -.211E+01 -.116E+03   0.152E-01 0.387E+00 0.939E+00   0.159E-02 0.466E-02 0.480E-01
   -.433E-01 -.462E+00 0.117E+03   0.554E-01 0.448E+00 -.117E+03   -.600E-02 0.284E-01 0.101E+01   -.203E-02 0.353E-03 0.517E-01
   -.187E+01 -.614E+00 0.117E+03   0.217E+01 0.815E+00 -.116E+03   -.297E+00 -.211E+00 0.825E+00   -.306E-02 -.320E-02 0.495E-01
   0.187E+01 -.675E+00 0.116E+03   -.220E+01 0.870E+00 -.116E+03   0.322E+00 -.204E+00 0.908E+00   0.386E-02 -.184E-02 0.445E-01
   -.745E+01 0.568E+00 -.148E+04   0.766E+01 -.560E+00 0.149E+04   -.126E+00 -.547E-02 -.229E+01   -.334E-01 -.243E-04 0.191E-01
   0.272E+01 -.115E+01 -.160E+04   -.288E+01 0.105E+01 0.160E+04   0.119E+00 0.733E-01 0.683E+00   0.509E-02 0.784E-02 -.632E-02
   -.973E+00 0.208E+01 -.160E+04   0.879E+00 -.210E+01 0.160E+04   0.661E-01 0.221E-01 0.998E+00   0.381E-02 -.175E-02 -.221E-01
   0.171E+01 -.124E+01 -.161E+04   -.166E+01 0.137E+01 0.160E+04   -.771E-01 -.112E+00 0.100E+01   0.185E-02 -.473E-02 0.447E-03
   0.481E+02 -.470E+00 -.139E+04   -.874E+02 0.823E+00 0.140E+04   0.392E+02 -.350E+00 -.100E+02   -.114E-01 -.568E-03 -.147E-01
   -.757E+02 0.561E+00 -.250E+03   0.833E+02 -.620E+00 0.253E+03   -.755E+01 0.568E-01 -.305E+01   0.251E-03 -.787E-04 -.394E-03
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.296E+00 0.147E+02   -.142E-13 0.144E-14 -.540E-12   0.317E+02 -.296E+00 -.149E+02   -.334E-01 0.655E-03 0.230E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019434     -0.005162     -0.945528
      4.15779      0.80017      8.00000         0.016542     -0.016390     -0.936017
      2.77186      3.20067      8.00000        -0.012170      0.021587     -0.989300
      5.54372      3.20067      8.00000         0.008902     -0.002997     -1.575614
      5.54372      1.60033     10.26321         0.003446      0.003613      1.172759
      2.77186      1.60033     10.26321         0.004084      0.014914      1.003808
      6.92965      4.00083     10.26321         0.000762     -0.013052      1.140332
      4.15779      4.00083     10.26321        -0.007154     -0.011413      1.167072
      0.00034      0.00049     12.73578         0.041886      0.002423      0.028277
      5.54585      4.80075     12.66234        -0.034963     -0.012346     -0.005150
      1.38826      2.40177     12.66693        -0.023873      0.002117     -0.005085
      4.16355      2.40217     12.66878        -0.027557      0.015292     -0.008030
      5.40664      0.00593     14.72200        -0.001778      0.003119     -0.033612
      3.55120      4.79994     15.06560         0.051307     -0.001704     -0.013910
 -----------------------------------------------------------------------------------
    total drift:                                0.000253      0.000062     -0.000391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26460882 eV

  energy  without entropy=      -80.23945320  energy(sigma->0) =      -80.25203101
 d Force = 0.2844067E-03[-0.158E-04, 0.585E-03]  d Energy = 0.1693544E-03 0.115E-03
 d Force = 0.1279960E+02[ 0.128E+02, 0.128E+02]  d Ewald  = 0.1279960E+02 0.329E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0620: real time      3.0631


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0013
    WAVPRE:  cpu time      0.3615: real time      0.3616
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3351: real time      0.3352
     LOOP+:  cpu time     55.0724: real time     55.0859


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9006: real time      2.9010
     EDDAV:  cpu time      2.3839: real time      2.3843
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3595: real time      0.3595
    MIXING:  cpu time      0.1019: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.8572: real time      5.8580

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1524567E-03  (-0.2429075E-02)
 number of electron     127.0000010 magnetization       1.1511892
 augmentation part       37.9342146 magnetization       0.5981469

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032344 electrons x Angstroem
 Tr[quadrupol]      -639.912120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000173 eV
 added-field ion interaction         -0.405211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42963E-02    rms(broyden)= 0.42940E-02
  rms(prec ) = 0.45440E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71728237
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.48078114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97912217
  PAW double counting   =     11046.86919179   -10740.65087286
  entropy T*S    EENTRO =        -0.02516013
  eigenvalues    EBANDS =      -441.46249145
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26476029 eV

  energy without entropy =      -80.23960016  energy(sigma->0) =      -80.25218022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1211: real time      0.1213
    SETDIJ:  cpu time      2.9170: real time      2.9174
     EDDAV:  cpu time      2.3669: real time      2.3673
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3324
    MIXING:  cpu time      0.1030: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      5.8412: real time      5.8422

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.7782181E-04  (-0.4268363E-04)
 number of electron     127.0000010 magnetization       1.1509991
 augmentation part       37.9335187 magnetization       0.5991920

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030906 electrons x Angstroem
 Tr[quadrupol]      -639.916688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000158 eV
 added-field ion interaction         -0.387198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52991E-02    rms(broyden)= 0.52984E-02
  rms(prec ) = 0.66662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3673
  0.3673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73531009
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.55716686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97666038
  PAW double counting   =     11047.20682018   -10740.98890581
  entropy T*S    EENTRO =        -0.02519843
  eigenvalues    EBANDS =      -441.40130663
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26483811 eV

  energy without entropy =      -80.23963968  energy(sigma->0) =      -80.25223889


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      2.9110: real time      2.9113
     EDDAV:  cpu time      2.3244: real time      2.3248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3317
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.7808: real time      5.7816

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1301925E-04  (-0.1026356E-04)
 number of electron     127.0000010 magnetization       1.1507932
 augmentation part       37.9334746 magnetization       0.5977884

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032558 electrons x Angstroem
 Tr[quadrupol]      -639.915296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000176 eV
 added-field ion interaction         -0.407886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33984E-02    rms(broyden)= 0.33983E-02
  rms(prec ) = 0.43515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4264
  0.5690  0.2838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71460497
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.54349569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97712421
  PAW double counting   =     11047.21720207   -10740.99976826
  entropy T*S    EENTRO =        -0.02510304
  eigenvalues    EBANDS =      -441.39433831
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26482509 eV

  energy without entropy =      -80.23972205  energy(sigma->0) =      -80.25227357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9117: real time      2.9124
     EDDAV:  cpu time      2.3729: real time      2.3734
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3320
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      5.8322: real time      5.8336

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.4399641E-05  (-0.3277139E-05)
 number of electron     127.0000010 magnetization       1.1505855
 augmentation part       37.9340085 magnetization       0.5974316

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031492 electrons x Angstroem
 Tr[quadrupol]      -639.914534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.394538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31346E-02    rms(broyden)= 0.31346E-02
  rms(prec ) = 0.36787E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  1.3422  0.3454  0.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72796411
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.51105323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97755661
  PAW double counting   =     11047.22798595   -10741.01164684
  entropy T*S    EENTRO =        -0.02521129
  eigenvalues    EBANDS =      -441.43937377
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26482949 eV

  energy without entropy =      -80.23961820  energy(sigma->0) =      -80.25222384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1099
    SETDIJ:  cpu time      2.9150: real time      2.9156
     EDDAV:  cpu time      2.4162: real time      2.4167
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3353: real time      0.3361
    MIXING:  cpu time      0.1078: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time      5.8848: real time      5.8867

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1211720E-04  (-0.9780433E-06)
 number of electron     127.0000010 magnetization       1.1501369
 augmentation part       37.9338880 magnetization       0.5978891

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031797 electrons x Angstroem
 Tr[quadrupol]      -639.915618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000167 eV
 added-field ion interaction         -0.398355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13424E-02    rms(broyden)= 0.13424E-02
  rms(prec ) = 0.13980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8240
  2.0971  0.6802  0.3318  0.1869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72414378
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.54427605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97781160
  PAW double counting   =     11047.30353865   -10741.08808851
  entropy T*S    EENTRO =        -0.02513984
  eigenvalues    EBANDS =      -441.40178021
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26484161 eV

  energy without entropy =      -80.23970176  energy(sigma->0) =      -80.25227168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1116
    SETDIJ:  cpu time      2.9230: real time      2.9235
     EDDAV:  cpu time      2.3571: real time      2.3574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3341: real time      0.3343
    MIXING:  cpu time      0.1066: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time      5.8331: real time      5.8342

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1436390E-04  (-0.3674344E-06)
 number of electron     127.0000010 magnetization       1.1500075
 augmentation part       37.9337817 magnetization       0.5971530

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031648 electrons x Angstroem
 Tr[quadrupol]      -639.916632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000166 eV
 added-field ion interaction         -0.396493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80839E-03    rms(broyden)= 0.80837E-03
  rms(prec ) = 0.86607E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.3114  0.7765  0.1857  0.3622  0.3622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72600766
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.56644186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97766143
  PAW double counting   =     11047.35036117   -10741.13545822
  entropy T*S    EENTRO =        -0.02517701
  eigenvalues    EBANDS =      -441.38075811
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26485597 eV

  energy without entropy =      -80.23967896  energy(sigma->0) =      -80.25226746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1121
    SETDIJ:  cpu time      2.9257: real time      2.9263
     EDDAV:  cpu time      1.9315: real time      1.9320
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3359: real time      0.3359
    MIXING:  cpu time      0.1076: real time      0.1076
    --------------------------------------------
      LOOP:  cpu time      5.4137: real time      5.4147

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5771981E-05  (-0.9879984E-07)
 number of electron     127.0000010 magnetization       1.1498335
 augmentation part       37.9337956 magnetization       0.5974479

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031616 electrons x Angstroem
 Tr[quadrupol]      -639.916896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000166 eV
 added-field ion interaction         -0.396086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42536E-03    rms(broyden)= 0.42535E-03
  rms(prec ) = 0.47472E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.4323  0.7448  0.7448  0.1863  0.3815  0.3154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72641475
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.57263686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97767095
  PAW double counting   =     11047.35201257   -10741.13725665
  entropy T*S    EENTRO =        -0.02514460
  eigenvalues    EBANDS =      -441.37487087
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26486174 eV

  energy without entropy =      -80.23971714  energy(sigma->0) =      -80.25228944


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9254: real time      2.9260
     EDDAV:  cpu time      1.8759: real time      1.8763
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3529: real time      0.3529
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.3684: real time      5.3694

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2792061E-05  (-0.1525269E-07)
 number of electron     127.0000010 magnetization       1.1496147
 augmentation part       37.9338177 magnetization       0.5970402

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031608 electrons x Angstroem
 Tr[quadrupol]      -639.917025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000165 eV
 added-field ion interaction         -0.395992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17977E-03    rms(broyden)= 0.17976E-03
  rms(prec ) = 0.20833E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8474
  2.3968  1.0174  1.0174  0.6180  0.1862  0.3818  0.3142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72650945
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.57613129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97774540
  PAW double counting   =     11047.34678990   -10741.13213206
  entropy T*S    EENTRO =        -0.02515393
  eigenvalues    EBANDS =      -441.37144097
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26486453 eV

  energy without entropy =      -80.23971060  energy(sigma->0) =      -80.25228757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1101
    SETDIJ:  cpu time      2.9174: real time      2.9177
     EDDAV:  cpu time      1.8840: real time      1.8844
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3350: real time      0.3352
    MIXING:  cpu time      0.1015: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time      5.3486: real time      5.3496

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.4050133E-05  (-0.1171832E-07)
 number of electron     127.0000010 magnetization       1.1494389
 augmentation part       37.9338127 magnetization       0.5969295

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031556 electrons x Angstroem
 Tr[quadrupol]      -639.917349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000165 eV
 added-field ion interaction         -0.395341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16613E-03    rms(broyden)= 0.16613E-03
  rms(prec ) = 0.19427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8632
  2.4221  1.2673  1.2673  0.6203  0.1862  0.3139  0.4143  0.4143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72716095
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.58322845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97776955
  PAW double counting   =     11047.33922694   -10741.12456004
  entropy T*S    EENTRO =        -0.02515453
  eigenvalues    EBANDS =      -441.36503197
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26486858 eV

  energy without entropy =      -80.23971405  energy(sigma->0) =      -80.25229132


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.9183: real time      2.9188
     EDDAV:  cpu time      1.8838: real time      1.8841
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3354: real time      0.3354
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.3553: real time      5.3563

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3005312E-05  (-0.4277648E-08)
 number of electron     127.0000010 magnetization       1.1492610
 augmentation part       37.9338077 magnetization       0.5967379

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031519 electrons x Angstroem
 Tr[quadrupol]      -639.917582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000165 eV
 added-field ion interaction         -0.394877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11215E-03    rms(broyden)= 0.11215E-03
  rms(prec ) = 0.13989E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  2.4694  1.7290  1.1610  0.7109  0.6356  0.1862  0.3154  0.3910  0.3627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72762515
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.58794040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97777606
  PAW double counting   =     11047.33515224   -10741.12049244
  entropy T*S    EENTRO =        -0.02515394
  eigenvalues    EBANDS =      -441.36078723
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26487159 eV

  energy without entropy =      -80.23971765  energy(sigma->0) =      -80.25229462


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9287: real time      2.9297
     EDDAV:  cpu time      1.8920: real time      1.8923
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3579: real time      0.3579
    MIXING:  cpu time      0.1150: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time      5.4043: real time      5.4059

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3089750E-05  (-0.1987507E-08)
 number of electron     127.0000010 magnetization       1.1490446
 augmentation part       37.9338072 magnetization       0.5965551

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031482 electrons x Angstroem
 Tr[quadrupol]      -639.917809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.394413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83800E-04    rms(broyden)= 0.83800E-04
  rms(prec ) = 0.10282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9121
  2.5483  2.0265  1.0680  1.0680  0.1862  0.5843  0.5843  0.3981  0.3127  0.3442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72808971
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.59218586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97778545
  PAW double counting   =     11047.33105983   -10741.11640286
  entropy T*S    EENTRO =        -0.02515207
  eigenvalues    EBANDS =      -441.35701785
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26487468 eV

  energy without entropy =      -80.23972261  energy(sigma->0) =      -80.25229865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.9124: real time      2.9128
     EDDAV:  cpu time      1.8827: real time      1.8829
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3367: real time      0.3368
    MIXING:  cpu time      0.1105: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time      5.3552: real time      5.3559

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3513109E-05  (-0.1125857E-08)
 number of electron     127.0000010 magnetization       1.1488202
 augmentation part       37.9338069 magnetization       0.5963674

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031435 electrons x Angstroem
 Tr[quadrupol]      -639.918094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.393820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63819E-04    rms(broyden)= 0.63818E-04
  rms(prec ) = 0.72327E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9731
  3.0004  2.3219  1.2249  1.2249  0.6383  0.6383  0.1862  0.4163  0.3946  0.3141
  0.3440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72868323
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.59739665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97780438
  PAW double counting   =     11047.32703101   -10741.11237600
  entropy T*S    EENTRO =        -0.02515145
  eigenvalues    EBANDS =      -441.35242169
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26487819 eV

  energy without entropy =      -80.23972675  energy(sigma->0) =      -80.25230247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9171: real time      2.9174
     EDDAV:  cpu time      1.8919: real time      1.8921
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3378: real time      0.3378
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      5.3658: real time      5.3665

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3196743E-05  (-0.9001386E-09)
 number of electron     127.0000010 magnetization       1.1484982
 augmentation part       37.9338060 magnetization       0.5960622

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031381 electrons x Angstroem
 Tr[quadrupol]      -639.918405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000163 eV
 added-field ion interaction         -0.393144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41518E-04    rms(broyden)= 0.41518E-04
  rms(prec ) = 0.47550E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1165
  4.3844  2.3735  1.4016  1.4016  0.8692  0.7075  0.1862  0.5877  0.4523  0.3843
  0.3139  0.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72935906
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.60301109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97782572
  PAW double counting   =     11047.32450256   -10741.10984861
  entropy T*S    EENTRO =        -0.02515133
  eigenvalues    EBANDS =      -441.34750668
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26488139 eV

  energy without entropy =      -80.23973006  energy(sigma->0) =      -80.25230572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1212: real time      0.1212
    SETDIJ:  cpu time      2.9329: real time      2.9335
     EDDAV:  cpu time      1.9231: real time      1.9235
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3359: real time      0.3362
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      5.4331: real time      5.4343

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3674446E-05  (-0.1704358E-08)
 number of electron     127.0000010 magnetization       1.1483490
 augmentation part       37.9338049 magnetization       0.5959574

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031301 electrons x Angstroem
 Tr[quadrupol]      -639.918857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.392142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27619E-04    rms(broyden)= 0.27619E-04
  rms(prec ) = 0.32571E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2667
  6.3198  2.5096  1.6162  1.3642  1.0433  0.6888  0.6888  0.1862  0.5836  0.4325
  0.3849  0.3138  0.3353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73036198
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.61068412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97785552
  PAW double counting   =     11047.32352067   -10741.10886599
  entropy T*S    EENTRO =        -0.02515103
  eigenvalues    EBANDS =      -441.34087106
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26488506 eV

  energy without entropy =      -80.23973403  energy(sigma->0) =      -80.25230955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1024: real time      0.1025
    SETDIJ:  cpu time      2.9083: real time      2.9090
     EDDAV:  cpu time      1.8730: real time      1.8733
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8845: real time      4.8857

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.8902352E-06  (-0.6220128E-09)
 number of electron     127.0000010 magnetization       1.1483490
 augmentation part       37.9338049 magnetization       0.5959574

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031266 electrons x Angstroem
 Tr[quadrupol]      -639.919067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.391702 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73080259
  Ewald energy   TEWEN  =     28789.57097614
  -Hartree energ DENC   =    -38266.61378172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97786364
  PAW double counting   =     11047.32345758   -10741.10879683
  entropy T*S    EENTRO =        -0.02515025
  eigenvalues    EBANDS =      -441.33822995
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26488595 eV

  energy without entropy =      -80.23973571  energy(sigma->0) =      -80.25231083


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7335       2 -73.7342       3 -73.7383       4 -73.7610       5 -74.1160
       6 -73.9371       7 -74.1123       8 -74.1110       9 -74.6270      10 -73.6262
      11 -73.6197      12 -73.6162      13 -75.1983      14 -38.9652
 
 
 
 E-fermi :   0.0737     XC(G=0):  -5.6446     alpha+bet : -5.6942

 val. band max:        0.0509772141   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0764358826   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0254586685
 Fermi energy:         0.0736868663

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8410      1.00000
      2      -9.1652      1.00000
      3      -7.5807      1.00000
      4      -7.0664      1.00000
      5      -6.8005      1.00000
      6      -6.5825      1.00000
      7      -6.5682      1.00000
      8      -6.4888      1.00000
      9      -6.3473      1.00000
     10      -6.3442      1.00000
     11      -6.2937      1.00000
     12      -5.9075      1.00000
     13      -5.9034      1.00000
     14      -5.8371      1.00000
     15      -5.7648      1.00000
     16      -5.7502      1.00000
     17      -5.6664      1.00000
     18      -4.6432      1.00000
     19      -4.5356      1.00000
     20      -4.1228      1.00000
     21      -3.9981      1.00000
     22      -3.9602      1.00000
     23      -3.8905      1.00000
     24      -3.7624      1.00000
     25      -3.6308      1.00000
     26      -3.6296      1.00000
     27      -3.5224      1.00000
     28      -3.3148      1.00000
     29      -3.3106      1.00000
     30      -3.1876      1.00000
     31      -3.1859      1.00000
     32      -2.9734      1.00000
     33      -2.9170      1.00000
     34      -2.8571      1.00000
     35      -2.8402      1.00000
     36      -2.4135      1.00000
     37      -2.2523      1.00000
     38      -2.2132      1.00000
     39      -1.9037      1.00000
     40      -1.5472      1.00000
     41      -1.4382      1.00000
     42      -1.3998      1.00000
     43      -1.3972      1.00000
     44      -1.3502      1.00000
     45      -1.3330      1.00000
     46      -1.3079      1.00000
     47      -0.9293      1.00000
     48      -0.7611      1.00000
     49      -0.6797      1.00000
     50      -0.6147      1.00000
     51      -0.3675      1.00000
     52      -0.3327      1.00000
     53      -0.2557      1.00000
     54      -0.1996      1.00000
     55      -0.1932      1.00000
     56      -0.1057      1.00000
     57      -0.1019      1.00000
     58       0.0448      0.79327
     59       0.0764      0.46901
     60       0.0772      0.46020
     61       0.2154      0.00003
     62       0.2663      0.00000
     63       0.2704      0.00000
     64       0.3914      0.00000
     65       0.3919      0.00000
     66       0.3925      0.00000
     67       0.4813      0.00000
     68       0.9881      0.00000
     69       1.1488      0.00000
     70       1.2810      0.00000
     71       1.6235      0.00000
     72       2.7200      0.00000
     73       2.7572      0.00000
     74       2.7834      0.00000
     75       2.7924      0.00000
     76       2.8171      0.00000
     77       2.8583      0.00000
     78       5.2417      0.00000
     79       5.6523      0.00000
     80       5.8535      0.00000
     81       5.8857      0.00000
     82       5.9482      0.00000
     83       6.0746      0.00000
     84       6.1085      0.00000
     85       6.4051      0.00000
     86       6.4421      0.00000
     87       6.8082      0.00000
     88       6.8580      0.00000
     89       7.7406      0.00000
     90       7.9544      0.00000
     91       8.5329      0.00000
     92       9.1782      0.00000
     93       9.4374      0.00000
     94       9.8194      0.00000
     95      10.1611      0.00000
     96      10.6162      0.00000
     97      10.7847      0.00000
     98      10.9029      0.00000
     99      11.0328      0.00000
    100      11.0480      0.00000
    101      11.0929      0.00000
    102      11.1419      0.00000
    103      11.2371      0.00000
    104      11.5051      0.00000
    105      11.9690      0.00000
    106      12.0383      0.00000
    107      12.0995      0.00000
    108      12.2208      0.00000
    109      12.4305      0.00000
    110      12.4627      0.00000
    111      12.5364      0.00000
    112      12.7583      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8396      1.00000
      2      -7.4101      1.00000
      3      -7.3142      1.00000
      4      -6.6892      1.00000
      5      -6.0729      1.00000
      6      -6.0113      1.00000
      7      -5.7065      1.00000
      8      -5.6401      1.00000
      9      -5.5206      1.00000
     10      -5.5148      1.00000
     11      -5.3603      1.00000
     12      -5.3234      1.00000
     13      -5.0464      1.00000
     14      -5.0070      1.00000
     15      -4.8118      1.00000
     16      -4.7118      1.00000
     17      -4.6377      1.00000
     18      -4.6170      1.00000
     19      -4.3884      1.00000
     20      -4.2980      1.00000
     21      -4.2192      1.00000
     22      -4.1708      1.00000
     23      -4.1408      1.00000
     24      -4.1045      1.00000
     25      -3.9420      1.00000
     26      -3.7122      1.00000
     27      -3.6134      1.00000
     28      -3.5865      1.00000
     29      -3.4866      1.00000
     30      -3.3691      1.00000
     31      -3.3343      1.00000
     32      -3.2999      1.00000
     33      -3.1817      1.00000
     34      -3.0502      1.00000
     35      -3.0177      1.00000
     36      -2.9731      1.00000
     37      -2.9394      1.00000
     38      -2.9094      1.00000
     39      -2.8269      1.00000
     40      -2.6559      1.00000
     41      -2.6185      1.00000
     42      -2.5224      1.00000
     43      -2.4263      1.00000
     44      -2.1774      1.00000
     45      -2.1557      1.00000
     46      -2.0745      1.00000
     47      -1.8475      1.00000
     48      -1.8371      1.00000
     49      -1.7475      1.00000
     50      -1.7303      1.00000
     51      -1.6280      1.00000
     52      -1.5837      1.00000
     53      -1.5386      1.00000
     54      -1.4577      1.00000
     55      -1.4456      1.00000
     56      -1.2924      1.00000
     57      -0.9119      1.00000
     58      -0.8757      1.00000
     59      -0.8190      1.00000
     60      -0.7346      1.00000
     61      -0.5309      1.00000
     62      -0.4651      1.00000
     63      -0.2109      1.00000
     64      -0.1315      1.00000
     65      -0.0415      0.99944
     66       0.0401      0.82891
     67       0.1261      0.06911
     68       0.4877      0.00000
     69       1.5154      0.00000
     70       2.0468      0.00000
     71       2.1318      0.00000
     72       2.1878      0.00000
     73       3.0133      0.00000
     74       3.0280      0.00000
     75       4.5636      0.00000
     76       4.6951      0.00000
     77       4.8268      0.00000
     78       5.4449      0.00000
     79       6.3661      0.00000
     80       6.8322      0.00000
     81       7.2826      0.00000
     82       7.4262      0.00000
     83       7.5027      0.00000
     84       7.5661      0.00000
     85       7.7732      0.00000
     86       7.8824      0.00000
     87       7.9880      0.00000
     88       8.0111      0.00000
     89       8.2918      0.00000
     90       8.5776      0.00000
     91       9.1722      0.00000
     92       9.4169      0.00000
     93       9.4605      0.00000
     94       9.6203      0.00000
     95       9.7018      0.00000
     96       9.8473      0.00000
     97       9.9771      0.00000
     98      10.0656      0.00000
     99      10.4973      0.00000
    100      10.6530      0.00000
    101      10.9252      0.00000
    102      11.0545      0.00000
    103      11.4528      0.00000
    104      11.5385      0.00000
    105      11.8632      0.00000
    106      12.1089      0.00000
    107      12.2552      0.00000
    108      12.5217      0.00000
    109      12.5572      0.00000
    110      12.6883      0.00000
    111      12.7801      0.00000
    112      12.8632      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8396      1.00000
      2      -7.4130      1.00000
      3      -7.3203      1.00000
      4      -6.6703      1.00000
      5      -6.0638      1.00000
      6      -6.0469      1.00000
      7      -5.6851      1.00000
      8      -5.6167      1.00000
      9      -5.5204      1.00000
     10      -5.5014      1.00000
     11      -5.3658      1.00000
     12      -5.3172      1.00000
     13      -5.0553      1.00000
     14      -5.0069      1.00000
     15      -4.8992      1.00000
     16      -4.7292      1.00000
     17      -4.6343      1.00000
     18      -4.6037      1.00000
     19      -4.4221      1.00000
     20      -4.3161      1.00000
     21      -4.2045      1.00000
     22      -4.1699      1.00000
     23      -4.1289      1.00000
     24      -4.0868      1.00000
     25      -3.8589      1.00000
     26      -3.7030      1.00000
     27      -3.6228      1.00000
     28      -3.5846      1.00000
     29      -3.4718      1.00000
     30      -3.3668      1.00000
     31      -3.3375      1.00000
     32      -3.3034      1.00000
     33      -3.1833      1.00000
     34      -3.0471      1.00000
     35      -3.0154      1.00000
     36      -2.9752      1.00000
     37      -2.9407      1.00000
     38      -2.9016      1.00000
     39      -2.8039      1.00000
     40      -2.6582      1.00000
     41      -2.6208      1.00000
     42      -2.5265      1.00000
     43      -2.5095      1.00000
     44      -2.1740      1.00000
     45      -2.1552      1.00000
     46      -2.0637      1.00000
     47      -1.8505      1.00000
     48      -1.8289      1.00000
     49      -1.7420      1.00000
     50      -1.7294      1.00000
     51      -1.6285      1.00000
     52      -1.5899      1.00000
     53      -1.5250      1.00000
     54      -1.4588      1.00000
     55      -1.4559      1.00000
     56      -1.2893      1.00000
     57      -0.9141      1.00000
     58      -0.8631      1.00000
     59      -0.8197      1.00000
     60      -0.7364      1.00000
     61      -0.5339      1.00000
     62      -0.4562      1.00000
     63      -0.2144      1.00000
     64      -0.1357      1.00000
     65      -0.0409      0.99940
     66       0.0396      0.83227
     67       0.1314      0.05126
     68       0.4810      0.00000
     69       1.5137      0.00000
     70       2.0465      0.00000
     71       2.1312      0.00000
     72       2.1841      0.00000
     73       3.0144      0.00000
     74       3.0273      0.00000
     75       4.5234      0.00000
     76       4.7171      0.00000
     77       4.8258      0.00000
     78       5.4679      0.00000
     79       6.3781      0.00000
     80       6.8311      0.00000
     81       7.2839      0.00000
     82       7.4374      0.00000
     83       7.4970      0.00000
     84       7.5694      0.00000
     85       7.7622      0.00000
     86       7.9129      0.00000
     87       7.9835      0.00000
     88       8.0053      0.00000
     89       8.3233      0.00000
     90       8.5173      0.00000
     91       9.1264      0.00000
     92       9.3860      0.00000
     93       9.5191      0.00000
     94       9.6439      0.00000
     95       9.7039      0.00000
     96       9.8801      0.00000
     97       9.9939      0.00000
     98      10.0270      0.00000
     99      10.4562      0.00000
    100      10.6305      0.00000
    101      10.9264      0.00000
    102      11.0379      0.00000
    103      11.3708      0.00000
    104      11.6113      0.00000
    105      11.9172      0.00000
    106      12.1417      0.00000
    107      12.2969      0.00000
    108      12.4771      0.00000
    109      12.6716      0.00000
    110      12.7001      0.00000
    111      12.7439      0.00000
    112      12.8368      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8398      1.00000
      2      -7.4144      1.00000
      3      -7.3136      1.00000
      4      -6.6726      1.00000
      5      -6.0732      1.00000
      6      -6.0409      1.00000
      7      -5.6981      1.00000
      8      -5.6322      1.00000
      9      -5.5205      1.00000
     10      -5.5024      1.00000
     11      -5.3753      1.00000
     12      -5.2870      1.00000
     13      -5.0481      1.00000
     14      -5.0017      1.00000
     15      -4.8567      1.00000
     16      -4.7340      1.00000
     17      -4.6408      1.00000
     18      -4.5938      1.00000
     19      -4.4124      1.00000
     20      -4.2609      1.00000
     21      -4.2302      1.00000
     22      -4.1709      1.00000
     23      -4.1205      1.00000
     24      -4.0236      1.00000
     25      -3.9534      1.00000
     26      -3.7844      1.00000
     27      -3.5979      1.00000
     28      -3.5656      1.00000
     29      -3.4649      1.00000
     30      -3.3670      1.00000
     31      -3.3339      1.00000
     32      -3.2994      1.00000
     33      -3.1751      1.00000
     34      -3.0444      1.00000
     35      -3.0225      1.00000
     36      -2.9915      1.00000
     37      -2.9412      1.00000
     38      -2.9104      1.00000
     39      -2.7966      1.00000
     40      -2.6562      1.00000
     41      -2.6525      1.00000
     42      -2.5602      1.00000
     43      -2.5216      1.00000
     44      -2.2137      1.00000
     45      -2.1641      1.00000
     46      -2.1405      1.00000
     47      -1.8477      1.00000
     48      -1.8184      1.00000
     49      -1.7529      1.00000
     50      -1.7269      1.00000
     51      -1.6223      1.00000
     52      -1.5837      1.00000
     53      -1.4567      1.00000
     54      -1.4554      1.00000
     55      -1.4153      1.00000
     56      -1.0543      1.00000
     57      -1.0392      1.00000
     58      -0.8975      1.00000
     59      -0.8420      1.00000
     60      -0.8126      1.00000
     61      -0.5032      1.00000
     62      -0.3692      1.00000
     63      -0.2123      1.00000
     64      -0.1731      1.00000
     65      -0.0424      0.99949
     66       0.0510      0.73967
     67       0.1304      0.05447
     68       0.4796      0.00000
     69       1.5501      0.00000
     70       2.0373      0.00000
     71       2.1178      0.00000
     72       2.1477      0.00000
     73       2.9833      0.00000
     74       3.0357      0.00000
     75       4.5306      0.00000
     76       4.6440      0.00000
     77       4.8291      0.00000
     78       5.4368      0.00000
     79       6.4479      0.00000
     80       6.7436      0.00000
     81       7.4071      0.00000
     82       7.4309      0.00000
     83       7.4572      0.00000
     84       7.4988      0.00000
     85       7.7000      0.00000
     86       7.8954      0.00000
     87       7.9901      0.00000
     88       8.0203      0.00000
     89       8.3198      0.00000
     90       8.6639      0.00000
     91       9.1568      0.00000
     92       9.3666      0.00000
     93       9.5503      0.00000
     94       9.6871      0.00000
     95       9.7659      0.00000
     96       9.7874      0.00000
     97       9.9760      0.00000
     98      10.2055      0.00000
     99      10.4871      0.00000
    100      10.6821      0.00000
    101      10.9941      0.00000
    102      11.1453      0.00000
    103      11.4470      0.00000
    104      11.6642      0.00000
    105      11.8700      0.00000
    106      12.0820      0.00000
    107      12.3763      0.00000
    108      12.4152      0.00000
    109      12.5871      0.00000
    110      12.6838      0.00000
    111      12.8098      0.00000
    112      12.8590      0.00000
 Fermi energy:         0.0736868663

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8282      1.00000
      2      -9.1488      1.00000
      3      -7.5736      1.00000
      4      -7.0208      1.00000
      5      -6.7690      1.00000
      6      -6.5016      1.00000
      7      -6.4779      1.00000
      8      -6.4206      1.00000
      9      -6.3143      1.00000
     10      -6.3115      1.00000
     11      -6.2566      1.00000
     12      -5.8897      1.00000
     13      -5.8860      1.00000
     14      -5.8198      1.00000
     15      -5.7076      1.00000
     16      -5.6925      1.00000
     17      -5.6089      1.00000
     18      -4.6190      1.00000
     19      -4.5152      1.00000
     20      -4.0987      1.00000
     21      -3.9481      1.00000
     22      -3.8976      1.00000
     23      -3.8226      1.00000
     24      -3.6876      1.00000
     25      -3.5075      1.00000
     26      -3.5067      1.00000
     27      -3.4594      1.00000
     28      -3.2614      1.00000
     29      -3.2553      1.00000
     30      -3.1619      1.00000
     31      -3.1602      1.00000
     32      -2.9491      1.00000
     33      -2.8500      1.00000
     34      -2.7871      1.00000
     35      -2.7846      1.00000
     36      -2.3775      1.00000
     37      -2.2289      1.00000
     38      -2.1881      1.00000
     39      -1.8326      1.00000
     40      -1.5156      1.00000
     41      -1.3917      1.00000
     42      -1.3295      1.00000
     43      -1.3268      1.00000
     44      -1.3113      1.00000
     45      -1.2708      1.00000
     46      -1.2342      1.00000
     47      -0.8857      1.00000
     48      -0.7299      1.00000
     49      -0.6506      1.00000
     50      -0.5683      1.00000
     51      -0.2987      1.00000
     52      -0.2672      1.00000
     53      -0.2012      1.00000
     54      -0.1508      1.00000
     55      -0.1441      1.00000
     56      -0.0406      0.99939
     57      -0.0375      0.99917
     58       0.2029      0.00013
     59       0.2157      0.00003
     60       0.2186      0.00002
     61       0.2650      0.00000
     62       0.3005      0.00000
     63       0.3045      0.00000
     64       0.4359      0.00000
     65       0.4723      0.00000
     66       0.4753      0.00000
     67       0.5035      0.00000
     68       1.0062      0.00000
     69       1.1563      0.00000
     70       1.2912      0.00000
     71       1.6397      0.00000
     72       2.7540      0.00000
     73       2.7997      0.00000
     74       2.8172      0.00000
     75       2.8363      0.00000
     76       2.8741      0.00000
     77       2.8995      0.00000
     78       5.2429      0.00000
     79       5.6564      0.00000
     80       5.8757      0.00000
     81       5.9141      0.00000
     82       6.0088      0.00000
     83       6.1007      0.00000
     84       6.1335      0.00000
     85       6.3947      0.00000
     86       6.4880      0.00000
     87       6.8565      0.00000
     88       6.9085      0.00000
     89       7.7704      0.00000
     90       7.9503      0.00000
     91       8.5445      0.00000
     92       9.1890      0.00000
     93       9.4499      0.00000
     94       9.8319      0.00000
     95      10.1865      0.00000
     96      10.6357      0.00000
     97      10.7995      0.00000
     98      10.9103      0.00000
     99      11.0397      0.00000
    100      11.0543      0.00000
    101      11.0991      0.00000
    102      11.1445      0.00000
    103      11.2382      0.00000
    104      11.5073      0.00000
    105      11.9701      0.00000
    106      12.0318      0.00000
    107      12.0936      0.00000
    108      12.2101      0.00000
    109      12.4228      0.00000
    110      12.4499      0.00000
    111      12.5245      0.00000
    112      12.7405      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8268      1.00000
      2      -7.3904      1.00000
      3      -7.2919      1.00000
      4      -6.6775      1.00000
      5      -6.0526      1.00000
      6      -5.9864      1.00000
      7      -5.6575      1.00000
      8      -5.5734      1.00000
      9      -5.4829      1.00000
     10      -5.4692      1.00000
     11      -5.3154      1.00000
     12      -5.2770      1.00000
     13      -4.9606      1.00000
     14      -4.9017      1.00000
     15      -4.7566      1.00000
     16      -4.6683      1.00000
     17      -4.5979      1.00000
     18      -4.5786      1.00000
     19      -4.3525      1.00000
     20      -4.2693      1.00000
     21      -4.1468      1.00000
     22      -4.1112      1.00000
     23      -4.0796      1.00000
     24      -4.0521      1.00000
     25      -3.8761      1.00000
     26      -3.6600      1.00000
     27      -3.5826      1.00000
     28      -3.5372      1.00000
     29      -3.4475      1.00000
     30      -3.3199      1.00000
     31      -3.3042      1.00000
     32      -3.2478      1.00000
     33      -3.1545      1.00000
     34      -3.0084      1.00000
     35      -2.9826      1.00000
     36      -2.9307      1.00000
     37      -2.9030      1.00000
     38      -2.8738      1.00000
     39      -2.7785      1.00000
     40      -2.6114      1.00000
     41      -2.5503      1.00000
     42      -2.4435      1.00000
     43      -2.3968      1.00000
     44      -2.0957      1.00000
     45      -2.0469      1.00000
     46      -1.9934      1.00000
     47      -1.8094      1.00000
     48      -1.7869      1.00000
     49      -1.7127      1.00000
     50      -1.6749      1.00000
     51      -1.5894      1.00000
     52      -1.5282      1.00000
     53      -1.5054      1.00000
     54      -1.4069      1.00000
     55      -1.3809      1.00000
     56      -1.2310      1.00000
     57      -0.8546      1.00000
     58      -0.7871      1.00000
     59      -0.7727      1.00000
     60      -0.6745      1.00000
     61      -0.4842      1.00000
     62      -0.4021      1.00000
     63      -0.1577      1.00000
     64      -0.0763      0.99999
     65       0.0288      0.89805
     66       0.1640      0.00530
     67       0.2176      0.00002
     68       0.5425      0.00000
     69       1.5657      0.00000
     70       2.1194      0.00000
     71       2.1947      0.00000
     72       2.2402      0.00000
     73       3.0406      0.00000
     74       3.0610      0.00000
     75       4.5857      0.00000
     76       4.7264      0.00000
     77       4.8643      0.00000
     78       5.4792      0.00000
     79       6.3748      0.00000
     80       6.8364      0.00000
     81       7.2853      0.00000
     82       7.4641      0.00000
     83       7.5358      0.00000
     84       7.5729      0.00000
     85       7.7572      0.00000
     86       7.8662      0.00000
     87       8.0026      0.00000
     88       8.0334      0.00000
     89       8.3156      0.00000
     90       8.5982      0.00000
     91       9.1789      0.00000
     92       9.4248      0.00000
     93       9.4737      0.00000
     94       9.6206      0.00000
     95       9.7132      0.00000
     96       9.8517      0.00000
     97       9.9797      0.00000
     98      10.0673      0.00000
     99      10.5037      0.00000
    100      10.6600      0.00000
    101      10.9072      0.00000
    102      11.0354      0.00000
    103      11.4602      0.00000
    104      11.5478      0.00000
    105      11.8677      0.00000
    106      12.1209      0.00000
    107      12.2643      0.00000
    108      12.5222      0.00000
    109      12.5623      0.00000
    110      12.6898      0.00000
    111      12.7873      0.00000
    112      12.8756      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8268      1.00000
      2      -7.3932      1.00000
      3      -7.2980      1.00000
      4      -6.6588      1.00000
      5      -6.0440      1.00000
      6      -6.0207      1.00000
      7      -5.6318      1.00000
      8      -5.5552      1.00000
      9      -5.4817      1.00000
     10      -5.4563      1.00000
     11      -5.3200      1.00000
     12      -5.2707      1.00000
     13      -4.9766      1.00000
     14      -4.9017      1.00000
     15      -4.8412      1.00000
     16      -4.6864      1.00000
     17      -4.5971      1.00000
     18      -4.5655      1.00000
     19      -4.3695      1.00000
     20      -4.2871      1.00000
     21      -4.1301      1.00000
     22      -4.1132      1.00000
     23      -4.0968      1.00000
     24      -4.0048      1.00000
     25      -3.7987      1.00000
     26      -3.6562      1.00000
     27      -3.5959      1.00000
     28      -3.5305      1.00000
     29      -3.4357      1.00000
     30      -3.3173      1.00000
     31      -3.3046      1.00000
     32      -3.2481      1.00000
     33      -3.1570      1.00000
     34      -3.0058      1.00000
     35      -2.9806      1.00000
     36      -2.9330      1.00000
     37      -2.9037      1.00000
     38      -2.8654      1.00000
     39      -2.7550      1.00000
     40      -2.6121      1.00000
     41      -2.5574      1.00000
     42      -2.4793      1.00000
     43      -2.4474      1.00000
     44      -2.0891      1.00000
     45      -2.0463      1.00000
     46      -1.9870      1.00000
     47      -1.8046      1.00000
     48      -1.7851      1.00000
     49      -1.7107      1.00000
     50      -1.6712      1.00000
     51      -1.5904      1.00000
     52      -1.5353      1.00000
     53      -1.4918      1.00000
     54      -1.4082      1.00000
     55      -1.3893      1.00000
     56      -1.2281      1.00000
     57      -0.8565      1.00000
     58      -0.7762      1.00000
     59      -0.7715      1.00000
     60      -0.6775      1.00000
     61      -0.4860      1.00000
     62      -0.3949      1.00000
     63      -0.1628      1.00000
     64      -0.0789      0.99999
     65       0.0295      0.89453
     66       0.1662      0.00445
     67       0.2211      0.00002
     68       0.5345      0.00000
     69       1.5647      0.00000
     70       2.1195      0.00000
     71       2.1934      0.00000
     72       2.2369      0.00000
     73       3.0388      0.00000
     74       3.0632      0.00000
     75       4.5465      0.00000
     76       4.7490      0.00000
     77       4.8628      0.00000
     78       5.4998      0.00000
     79       6.3893      0.00000
     80       6.8338      0.00000
     81       7.2899      0.00000
     82       7.4745      0.00000
     83       7.5311      0.00000
     84       7.5719      0.00000
     85       7.7462      0.00000
     86       7.8969      0.00000
     87       7.9985      0.00000
     88       8.0272      0.00000
     89       8.3477      0.00000
     90       8.5371      0.00000
     91       9.1390      0.00000
     92       9.3926      0.00000
     93       9.5294      0.00000
     94       9.6491      0.00000
     95       9.7086      0.00000
     96       9.8817      0.00000
     97       9.9970      0.00000
     98      10.0323      0.00000
     99      10.4623      0.00000
    100      10.6410      0.00000
    101      10.9078      0.00000
    102      11.0170      0.00000
    103      11.3748      0.00000
    104      11.6203      0.00000
    105      11.9273      0.00000
    106      12.1538      0.00000
    107      12.3012      0.00000
    108      12.4811      0.00000
    109      12.6729      0.00000
    110      12.7026      0.00000
    111      12.7484      0.00000
    112      12.8536      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8270      1.00000
      2      -7.3948      1.00000
      3      -7.2917      1.00000
      4      -6.6606      1.00000
      5      -6.0542      1.00000
      6      -6.0157      1.00000
      7      -5.6487      1.00000
      8      -5.5693      1.00000
      9      -5.4791      1.00000
     10      -5.4596      1.00000
     11      -5.3301      1.00000
     12      -5.2403      1.00000
     13      -4.9630      1.00000
     14      -4.8973      1.00000
     15      -4.8002      1.00000
     16      -4.6922      1.00000
     17      -4.6006      1.00000
     18      -4.5563      1.00000
     19      -4.3687      1.00000
     20      -4.2112      1.00000
     21      -4.1738      1.00000
     22      -4.1037      1.00000
     23      -4.0839      1.00000
     24      -3.9570      1.00000
     25      -3.9010      1.00000
     26      -3.7270      1.00000
     27      -3.5701      1.00000
     28      -3.5093      1.00000
     29      -3.4309      1.00000
     30      -3.3150      1.00000
     31      -3.3054      1.00000
     32      -3.2452      1.00000
     33      -3.1490      1.00000
     34      -3.0017      1.00000
     35      -2.9838      1.00000
     36      -2.9494      1.00000
     37      -2.9043      1.00000
     38      -2.8752      1.00000
     39      -2.7474      1.00000
     40      -2.6209      1.00000
     41      -2.6062      1.00000
     42      -2.5091      1.00000
     43      -2.4423      1.00000
     44      -2.1554      1.00000
     45      -2.0619      1.00000
     46      -2.0160      1.00000
     47      -1.7954      1.00000
     48      -1.7850      1.00000
     49      -1.7010      1.00000
     50      -1.6852      1.00000
     51      -1.5856      1.00000
     52      -1.5279      1.00000
     53      -1.4034      1.00000
     54      -1.3949      1.00000
     55      -1.3783      1.00000
     56      -0.9907      1.00000
     57      -0.9779      1.00000
     58      -0.8325      1.00000
     59      -0.7679      1.00000
     60      -0.7588      1.00000
     61      -0.4507      1.00000
     62      -0.3195      1.00000
     63      -0.1577      1.00000
     64      -0.1144      1.00000
     65       0.0285      0.89915
     66       0.1700      0.00323
     67       0.2213      0.00001
     68       0.5333      0.00000
     69       1.5998      0.00000
     70       2.0985      0.00000
     71       2.1807      0.00000
     72       2.2080      0.00000
     73       3.0057      0.00000
     74       3.0728      0.00000
     75       4.5578      0.00000
     76       4.6675      0.00000
     77       4.8672      0.00000
     78       5.4723      0.00000
     79       6.4593      0.00000
     80       6.7480      0.00000
     81       7.4149      0.00000
     82       7.4366      0.00000
     83       7.4917      0.00000
     84       7.5316      0.00000
     85       7.6835      0.00000
     86       7.8751      0.00000
     87       8.0081      0.00000
     88       8.0439      0.00000
     89       8.3438      0.00000
     90       8.6863      0.00000
     91       9.1598      0.00000
     92       9.3765      0.00000
     93       9.5646      0.00000
     94       9.6877      0.00000
     95       9.7665      0.00000
     96       9.7962      0.00000
     97       9.9802      0.00000
     98      10.2081      0.00000
     99      10.4902      0.00000
    100      10.6925      0.00000
    101      10.9712      0.00000
    102      11.1266      0.00000
    103      11.4576      0.00000
    104      11.6733      0.00000
    105      11.8765      0.00000
    106      12.0926      0.00000
    107      12.3851      0.00000
    108      12.4170      0.00000
    109      12.5972      0.00000
    110      12.6833      0.00000
    111      12.8132      0.00000
    112      12.8766      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.003
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.604
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.789   0.005  -0.003  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.003   0.003  -6.604   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.771   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.544   0.019  -0.066  -0.182  -0.007  -1.712  -0.013   0.044   0.006   0.004  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.625   0.071  -0.048  -0.210  -0.011  -2.689  -0.045   0.032   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.066   0.071   4.463   0.135  -0.039   0.047  -0.046  -2.921  -0.088   0.028   1.041  -0.174   0.004  -0.380   0.000   0.000
 -0.182  -0.048   0.135   4.576   0.015   0.021   0.032  -0.085  -2.657  -0.008   0.054  -0.021  -0.000  -0.009  -0.278   0.000
 -0.007  -0.210  -0.039   0.015   2.550   0.004   0.027   0.026  -0.011  -1.715  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.712  -0.011   0.047   0.021   0.004   2.471   0.008  -0.032   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.013  -2.689  -0.046   0.032   0.027   0.008   2.641   0.030  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.044  -0.045  -2.921  -0.085   0.026  -0.032   0.030   3.157   0.057  -0.018  -0.832   0.083  -0.003   0.418  -0.001   0.000
  0.006   0.032  -0.088  -2.657  -0.011   0.108  -0.021   0.057   2.619   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.004   0.038   0.028  -0.008  -1.715  -0.003   0.095  -0.018   0.006   2.473   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.041   0.054  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.000  -0.278   0.000   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.120   0.034   0.064  -0.117  -0.017  -0.074  -0.020  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.002   0.034   0.005  -0.019  -0.033   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.120  -0.002   0.190  -0.008   0.072  -0.081   0.001  -0.111   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.034  -0.008   0.096   0.028  -0.022  -0.022   0.005  -0.056  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.064   0.005   0.072   0.028   0.111  -0.043  -0.003  -0.045  -0.017  -0.066   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.117  -0.019  -0.081  -0.022  -0.043   0.068   0.011   0.049   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074   0.001  -0.111   0.005  -0.045   0.049  -0.001   0.059  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.012   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.066   0.029   0.001   0.029   0.011   0.034  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.005        -0.201
    CHARGE:  cpu time      0.4210: real time      0.4210
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7195: real time      2.7200
    STRESS:  cpu time      4.4431: real time      4.4435
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1216: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35535.04710 35455.88948-42201.37917    -0.95870     0.13458    20.19439
  Hartree 37540.15637 37525.09435-36798.63579    -0.24195     0.07854     2.35779
  E(xc)    -562.78537  -563.15294  -568.82564    -0.00602    -0.00665     0.09593
  Local  -75288.28653-75217.91328 76669.67729     0.93064    -0.32859   -16.68145
  n-local    19.28907    19.46127    19.00919    -0.00803    -0.00441    -0.32421
  augment   623.13300   624.81897   665.90373     0.04672     0.05602    -0.16854
  Kinetic  1843.10976  1865.85218  1952.84932     0.26396     0.10185    -5.35092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.21393   -18.82731     9.72159     0.02660     0.03134     0.12299
  in kB     -56.34828   -55.21446    28.51031     0.07802     0.09190     0.36069
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.587E-01 0.270E-01 0.187E+04   -.109E+00 -.478E-01 -.187E+04   0.311E-01 0.156E-01 -.118E+01   -.459E-04 0.114E-04 -.377E-03
   -.663E-01 -.120E-01 0.187E+04   0.109E+00 -.361E-01 -.187E+04   -.257E-01 0.315E-01 -.118E+01   0.460E-04 0.473E-04 -.443E-03
   -.431E-01 -.481E-01 0.187E+04   0.102E-01 0.105E+00 -.187E+04   0.208E-01 -.350E-01 -.124E+01   0.308E-04 -.163E-05 -.451E-03
   0.268E-01 0.109E-01 0.187E+04   -.964E-02 -.208E-01 -.187E+04   -.825E-02 0.695E-02 -.232E+01   -.311E-04 -.552E-04 -.406E-03
   -.124E-01 0.182E+01 0.116E+03   0.512E-03 -.220E+01 -.116E+03   0.147E-01 0.386E+00 0.938E+00   -.155E-04 0.304E-04 -.632E-03
   -.998E-01 -.444E+00 0.117E+03   0.110E+00 0.430E+00 -.117E+03   -.614E-02 0.284E-01 0.101E+01   0.440E-05 -.240E-05 -.640E-03
   -.194E+01 -.716E+00 0.117E+03   0.224E+01 0.914E+00 -.116E+03   -.296E+00 -.210E+00 0.824E+00   -.242E-04 -.381E-05 -.650E-03
   0.194E+01 -.693E+00 0.116E+03   -.227E+01 0.886E+00 -.116E+03   0.321E+00 -.204E+00 0.905E+00   0.268E-04 -.215E-04 -.596E-03
   -.699E+01 0.487E+00 -.148E+04   0.716E+01 -.479E+00 0.149E+04   -.141E+00 -.398E-02 -.231E+01   -.531E-04 0.489E-04 -.384E-03
   0.216E+01 -.129E+01 -.160E+04   -.231E+01 0.120E+01 0.160E+04   0.133E+00 0.794E-01 0.682E+00   0.931E-05 0.119E-04 -.239E-03
   -.103E+01 0.189E+01 -.160E+04   0.940E+00 -.191E+01 0.160E+04   0.694E-01 0.249E-01 0.999E+00   -.304E-04 -.309E-04 -.202E-03
   0.171E+01 -.798E+00 -.161E+04   -.166E+01 0.927E+00 0.160E+04   -.750E-01 -.123E+00 0.100E+01   0.572E-04 -.352E-04 -.301E-03
   0.481E+02 -.496E+00 -.139E+04   -.872E+02 0.856E+00 0.140E+04   0.392E+02 -.358E+00 -.101E+02   -.747E-04 0.834E-05 0.177E-04
   -.755E+02 0.572E+00 -.250E+03   0.830E+02 -.631E+00 0.253E+03   -.750E+01 0.579E-01 -.303E+01   -.126E-04 0.130E-05 0.386E-05
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.304E+00 0.150E+02   -.284E-13 -.799E-14 -.256E-12   0.317E+02 -.303E+00 -.150E+02   -.113E-03 0.897E-05 -.530E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019438     -0.005207     -0.945590
      4.15779      0.80017      8.00000         0.016879     -0.016560     -0.936155
      2.77186      3.20067      8.00000        -0.012104      0.021777     -0.989651
      5.54372      3.20067      8.00000         0.008838     -0.003033     -1.575536
      5.54372      1.60033     10.26321         0.002818      0.002441      1.171964
      2.77186      1.60033     10.26321         0.004487      0.014670      1.001285
      6.92965      4.00083     10.26321         0.001450     -0.012155      1.140095
      4.15779      4.00083     10.26321        -0.008284     -0.011035      1.165006
      0.00084      0.00052     12.73657         0.027079      0.003923      0.001229
      5.54487      4.80055     12.66188        -0.022477     -0.007845     -0.001789
      1.38765      2.40175     12.66622        -0.022089      0.005610     -0.000721
      4.16294      2.40263     12.66835        -0.025554      0.005939     -0.004865
      5.40679      0.00606     14.72136         0.064171      0.002643      0.010831
      3.55298      4.79988     15.06505        -0.015775     -0.001168     -0.036103
 -----------------------------------------------------------------------------------
    total drift:                               -0.000056      0.000112     -0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26488595 eV

  energy  without entropy=      -80.23973571  energy(sigma->0) =      -80.25231083
 d Force = 0.1589363E-03[ 0.692E-04, 0.249E-03]  d Energy = 0.2771333E-03-0.118E-03
 d Force =-0.2282577E+01[-0.228E+01,-0.228E+01]  d Ewald  =-0.2282577E+01 0.942E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0393: real time      3.0396


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000277  1 .order   -0.000159   -0.000249   -0.000069
  (g-gl).g = 0.131E-03      g.g   = 0.278E-03  gl.gl    = 0.645E-03
 g(Force)  = 0.278E-03   g(Stress)= 0.000E+00 ortho     = 0.981E-05
 gamma     =   0.20274
 trial     =   0.88957
 opt step  =   0.95495  (harmonic =   1.23218) maximal distance =0.00190057
 next E    =   -80.264889   (d E  =  -0.00028)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2994: real time      0.2997
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3328: real time      0.3329
     LOOP+:  cpu time     97.4983: real time     97.5191


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0900
    SETDIJ:  cpu time      2.8962: real time      2.8967
     EDDAV:  cpu time      2.4340: real time      2.4344
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3322
    MIXING:  cpu time      0.1019: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.8551: real time      5.8561

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.5410780E-05  (-0.1310411E-04)
 number of electron     127.0000010 magnetization       1.1482965
 augmentation part       37.9338063 magnetization       0.5959050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031254 electrons x Angstroem
 Tr[quadrupol]      -639.924366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.391543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32526E-03    rms(broyden)= 0.32510E-03
  rms(prec ) = 0.33862E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73096211
  Ewald energy   TEWEN  =     28789.73880670
  -Hartree energ DENC   =    -38266.78484521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97790738
  PAW double counting   =     11047.32377267   -10741.10911060
  entropy T*S    EENTRO =        -0.02515238
  eigenvalues    EBANDS =      -441.33520397
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26489047 eV

  energy without entropy =      -80.23973810  energy(sigma->0) =      -80.25231428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      2.9010: real time      2.9015
     EDDAV:  cpu time      2.2035: real time      2.2038
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.2160: real time      5.2169

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3043897E-06  (-0.2170699E-06)
 number of electron     127.0000010 magnetization       1.1482965
 augmentation part       37.9338063 magnetization       0.5959050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031187 electrons x Angstroem
 Tr[quadrupol]      -639.924683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000161 eV
 added-field ion interaction         -0.390711 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73179462
  Ewald energy   TEWEN  =     28789.73880670
  -Hartree energ DENC   =    -38266.79024108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97772738
  PAW double counting   =     11047.35086951   -10741.13624765
  entropy T*S    EENTRO =        -0.02515138
  eigenvalues    EBANDS =      -441.33042170
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26489078 eV

  energy without entropy =      -80.23973940  energy(sigma->0) =      -80.25231509


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7334       2 -73.7341       3 -73.7382       4 -73.7608       5 -74.1158
       6 -73.9368       7 -74.1120       8 -74.1108       9 -74.6270      10 -73.6263
      11 -73.6199      12 -73.6163      13 -75.1990      14 -38.9640
 
 
 
 E-fermi :   0.0738     XC(G=0):  -5.6428     alpha+bet : -5.6942

 val. band max:        0.0511462253   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0766141733   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0254679480
 Fermi energy:         0.0738484905

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8410      1.00000
      2      -9.1651      1.00000
      3      -7.5807      1.00000
      4      -7.0662      1.00000
      5      -6.8007      1.00000
      6      -6.5824      1.00000
      7      -6.5680      1.00000
      8      -6.4888      1.00000
      9      -6.3472      1.00000
     10      -6.3441      1.00000
     11      -6.2937      1.00000
     12      -5.9075      1.00000
     13      -5.9034      1.00000
     14      -5.8371      1.00000
     15      -5.7647      1.00000
     16      -5.7501      1.00000
     17      -5.6663      1.00000
     18      -4.6434      1.00000
     19      -4.5357      1.00000
     20      -4.1228      1.00000
     21      -3.9980      1.00000
     22      -3.9600      1.00000
     23      -3.8904      1.00000
     24      -3.7623      1.00000
     25      -3.6306      1.00000
     26      -3.6294      1.00000
     27      -3.5225      1.00000
     28      -3.3147      1.00000
     29      -3.3105      1.00000
     30      -3.1875      1.00000
     31      -3.1859      1.00000
     32      -2.9734      1.00000
     33      -2.9169      1.00000
     34      -2.8570      1.00000
     35      -2.8401      1.00000
     36      -2.4136      1.00000
     37      -2.2523      1.00000
     38      -2.2132      1.00000
     39      -1.9036      1.00000
     40      -1.5472      1.00000
     41      -1.4381      1.00000
     42      -1.3996      1.00000
     43      -1.3971      1.00000
     44      -1.3501      1.00000
     45      -1.3330      1.00000
     46      -1.3077      1.00000
     47      -0.9293      1.00000
     48      -0.7611      1.00000
     49      -0.6797      1.00000
     50      -0.6147      1.00000
     51      -0.3674      1.00000
     52      -0.3326      1.00000
     53      -0.2555      1.00000
     54      -0.1996      1.00000
     55      -0.1931      1.00000
     56      -0.1056      1.00000
     57      -0.1018      1.00000
     58       0.0450      0.79309
     59       0.0766      0.46882
     60       0.0774      0.46015
     61       0.2155      0.00003
     62       0.2662      0.00000
     63       0.2703      0.00000
     64       0.3916      0.00000
     65       0.3921      0.00000
     66       0.3927      0.00000
     67       0.4812      0.00000
     68       0.9882      0.00000
     69       1.1490      0.00000
     70       1.2811      0.00000
     71       1.6236      0.00000
     72       2.7201      0.00000
     73       2.7573      0.00000
     74       2.7835      0.00000
     75       2.7925      0.00000
     76       2.8172      0.00000
     77       2.8585      0.00000
     78       5.2379      0.00000
     79       5.6492      0.00000
     80       5.8534      0.00000
     81       5.8857      0.00000
     82       5.9484      0.00000
     83       6.0744      0.00000
     84       6.1086      0.00000
     85       6.3939      0.00000
     86       6.4406      0.00000
     87       6.8076      0.00000
     88       6.8581      0.00000
     89       7.7399      0.00000
     90       7.9468      0.00000
     91       8.5290      0.00000
     92       9.1775      0.00000
     93       9.4375      0.00000
     94       9.8189      0.00000
     95      10.1608      0.00000
     96      10.6161      0.00000
     97      10.7832      0.00000
     98      10.9003      0.00000
     99      11.0314      0.00000
    100      11.0472      0.00000
    101      11.0920      0.00000
    102      11.1409      0.00000
    103      11.2324      0.00000
    104      11.5038      0.00000
    105      11.9648      0.00000
    106      12.0320      0.00000
    107      12.0937      0.00000
    108      12.2132      0.00000
    109      12.4215      0.00000
    110      12.4531      0.00000
    111      12.5264      0.00000
    112      12.7426      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8396      1.00000
      2      -7.4099      1.00000
      3      -7.3141      1.00000
      4      -6.6894      1.00000
      5      -6.0729      1.00000
      6      -6.0113      1.00000
      7      -5.7064      1.00000
      8      -5.6400      1.00000
      9      -5.5204      1.00000
     10      -5.5147      1.00000
     11      -5.3602      1.00000
     12      -5.3233      1.00000
     13      -5.0462      1.00000
     14      -5.0068      1.00000
     15      -4.8117      1.00000
     16      -4.7116      1.00000
     17      -4.6376      1.00000
     18      -4.6169      1.00000
     19      -4.3885      1.00000
     20      -4.2980      1.00000
     21      -4.2191      1.00000
     22      -4.1707      1.00000
     23      -4.1407      1.00000
     24      -4.1045      1.00000
     25      -3.9419      1.00000
     26      -3.7121      1.00000
     27      -3.6134      1.00000
     28      -3.5865      1.00000
     29      -3.4867      1.00000
     30      -3.3691      1.00000
     31      -3.3342      1.00000
     32      -3.2998      1.00000
     33      -3.1817      1.00000
     34      -3.0501      1.00000
     35      -3.0177      1.00000
     36      -2.9729      1.00000
     37      -2.9393      1.00000
     38      -2.9093      1.00000
     39      -2.8268      1.00000
     40      -2.6559      1.00000
     41      -2.6183      1.00000
     42      -2.5222      1.00000
     43      -2.4262      1.00000
     44      -2.1773      1.00000
     45      -2.1556      1.00000
     46      -2.0744      1.00000
     47      -1.8475      1.00000
     48      -1.8371      1.00000
     49      -1.7474      1.00000
     50      -1.7302      1.00000
     51      -1.6279      1.00000
     52      -1.5836      1.00000
     53      -1.5387      1.00000
     54      -1.4576      1.00000
     55      -1.4455      1.00000
     56      -1.2923      1.00000
     57      -0.9118      1.00000
     58      -0.8756      1.00000
     59      -0.8189      1.00000
     60      -0.7345      1.00000
     61      -0.5309      1.00000
     62      -0.4650      1.00000
     63      -0.2108      1.00000
     64      -0.1314      1.00000
     65      -0.0414      0.99944
     66       0.0403      0.82902
     67       0.1262      0.06923
     68       0.4879      0.00000
     69       1.5154      0.00000
     70       2.0469      0.00000
     71       2.1319      0.00000
     72       2.1880      0.00000
     73       3.0134      0.00000
     74       3.0280      0.00000
     75       4.5636      0.00000
     76       4.6952      0.00000
     77       4.8269      0.00000
     78       5.4449      0.00000
     79       6.3649      0.00000
     80       6.8285      0.00000
     81       7.2776      0.00000
     82       7.4262      0.00000
     83       7.5028      0.00000
     84       7.5647      0.00000
     85       7.7632      0.00000
     86       7.8685      0.00000
     87       7.9864      0.00000
     88       8.0107      0.00000
     89       8.2912      0.00000
     90       8.5760      0.00000
     91       9.1685      0.00000
     92       9.4124      0.00000
     93       9.4596      0.00000
     94       9.6148      0.00000
     95       9.6992      0.00000
     96       9.8438      0.00000
     97       9.9737      0.00000
     98      10.0619      0.00000
     99      10.4961      0.00000
    100      10.6474      0.00000
    101      10.9141      0.00000
    102      11.0417      0.00000
    103      11.4501      0.00000
    104      11.5362      0.00000
    105      11.8589      0.00000
    106      12.1059      0.00000
    107      12.2509      0.00000
    108      12.5170      0.00000
    109      12.5538      0.00000
    110      12.6838      0.00000
    111      12.7751      0.00000
    112      12.8608      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8396      1.00000
      2      -7.4129      1.00000
      3      -7.3202      1.00000
      4      -6.6705      1.00000
      5      -6.0637      1.00000
      6      -6.0468      1.00000
      7      -5.6850      1.00000
      8      -5.6166      1.00000
      9      -5.5202      1.00000
     10      -5.5013      1.00000
     11      -5.3657      1.00000
     12      -5.3171      1.00000
     13      -5.0552      1.00000
     14      -5.0067      1.00000
     15      -4.8992      1.00000
     16      -4.7291      1.00000
     17      -4.6342      1.00000
     18      -4.6036      1.00000
     19      -4.4222      1.00000
     20      -4.3161      1.00000
     21      -4.2044      1.00000
     22      -4.1699      1.00000
     23      -4.1288      1.00000
     24      -4.0867      1.00000
     25      -3.8589      1.00000
     26      -3.7030      1.00000
     27      -3.6230      1.00000
     28      -3.5845      1.00000
     29      -3.4718      1.00000
     30      -3.3667      1.00000
     31      -3.3375      1.00000
     32      -3.3033      1.00000
     33      -3.1832      1.00000
     34      -3.0469      1.00000
     35      -3.0153      1.00000
     36      -2.9751      1.00000
     37      -2.9406      1.00000
     38      -2.9015      1.00000
     39      -2.8037      1.00000
     40      -2.6581      1.00000
     41      -2.6208      1.00000
     42      -2.5264      1.00000
     43      -2.5094      1.00000
     44      -2.1739      1.00000
     45      -2.1551      1.00000
     46      -2.0637      1.00000
     47      -1.8505      1.00000
     48      -1.8289      1.00000
     49      -1.7420      1.00000
     50      -1.7293      1.00000
     51      -1.6284      1.00000
     52      -1.5898      1.00000
     53      -1.5250      1.00000
     54      -1.4587      1.00000
     55      -1.4557      1.00000
     56      -1.2892      1.00000
     57      -0.9140      1.00000
     58      -0.8630      1.00000
     59      -0.8197      1.00000
     60      -0.7363      1.00000
     61      -0.5338      1.00000
     62      -0.4562      1.00000
     63      -0.2143      1.00000
     64      -0.1356      1.00000
     65      -0.0408      0.99941
     66       0.0398      0.83206
     67       0.1316      0.05131
     68       0.4811      0.00000
     69       1.5138      0.00000
     70       2.0466      0.00000
     71       2.1313      0.00000
     72       2.1843      0.00000
     73       3.0145      0.00000
     74       3.0274      0.00000
     75       4.5234      0.00000
     76       4.7172      0.00000
     77       4.8258      0.00000
     78       5.4679      0.00000
     79       6.3769      0.00000
     80       6.8275      0.00000
     81       7.2793      0.00000
     82       7.4374      0.00000
     83       7.4970      0.00000
     84       7.5674      0.00000
     85       7.7515      0.00000
     86       7.8989      0.00000
     87       7.9821      0.00000
     88       8.0051      0.00000
     89       8.3230      0.00000
     90       8.5160      0.00000
     91       9.1239      0.00000
     92       9.3815      0.00000
     93       9.5161      0.00000
     94       9.6395      0.00000
     95       9.6997      0.00000
     96       9.8763      0.00000
     97       9.9908      0.00000
     98      10.0241      0.00000
     99      10.4545      0.00000
    100      10.6269      0.00000
    101      10.9166      0.00000
    102      11.0231      0.00000
    103      11.3660      0.00000
    104      11.6087      0.00000
    105      11.9153      0.00000
    106      12.1387      0.00000
    107      12.2923      0.00000
    108      12.4732      0.00000
    109      12.6668      0.00000
    110      12.6964      0.00000
    111      12.7379      0.00000
    112      12.8354      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8398      1.00000
      2      -7.4143      1.00000
      3      -7.3135      1.00000
      4      -6.6728      1.00000
      5      -6.0731      1.00000
      6      -6.0408      1.00000
      7      -5.6980      1.00000
      8      -5.6321      1.00000
      9      -5.5204      1.00000
     10      -5.5022      1.00000
     11      -5.3752      1.00000
     12      -5.2869      1.00000
     13      -5.0480      1.00000
     14      -5.0015      1.00000
     15      -4.8566      1.00000
     16      -4.7339      1.00000
     17      -4.6408      1.00000
     18      -4.5938      1.00000
     19      -4.4124      1.00000
     20      -4.2608      1.00000
     21      -4.2302      1.00000
     22      -4.1709      1.00000
     23      -4.1205      1.00000
     24      -4.0235      1.00000
     25      -3.9534      1.00000
     26      -3.7844      1.00000
     27      -3.5980      1.00000
     28      -3.5655      1.00000
     29      -3.4650      1.00000
     30      -3.3670      1.00000
     31      -3.3339      1.00000
     32      -3.2993      1.00000
     33      -3.1751      1.00000
     34      -3.0443      1.00000
     35      -3.0225      1.00000
     36      -2.9913      1.00000
     37      -2.9411      1.00000
     38      -2.9103      1.00000
     39      -2.7965      1.00000
     40      -2.6562      1.00000
     41      -2.6525      1.00000
     42      -2.5601      1.00000
     43      -2.5215      1.00000
     44      -2.2137      1.00000
     45      -2.1639      1.00000
     46      -2.1404      1.00000
     47      -1.8476      1.00000
     48      -1.8184      1.00000
     49      -1.7528      1.00000
     50      -1.7268      1.00000
     51      -1.6222      1.00000
     52      -1.5837      1.00000
     53      -1.4565      1.00000
     54      -1.4553      1.00000
     55      -1.4153      1.00000
     56      -1.0543      1.00000
     57      -1.0391      1.00000
     58      -0.8974      1.00000
     59      -0.8419      1.00000
     60      -0.8125      1.00000
     61      -0.5031      1.00000
     62      -0.3692      1.00000
     63      -0.2122      1.00000
     64      -0.1730      1.00000
     65      -0.0423      0.99949
     66       0.0511      0.73960
     67       0.1305      0.05453
     68       0.4798      0.00000
     69       1.5502      0.00000
     70       2.0374      0.00000
     71       2.1180      0.00000
     72       2.1479      0.00000
     73       2.9833      0.00000
     74       3.0358      0.00000
     75       4.5305      0.00000
     76       4.6441      0.00000
     77       4.8292      0.00000
     78       5.4368      0.00000
     79       6.4465      0.00000
     80       6.7407      0.00000
     81       7.4033      0.00000
     82       7.4284      0.00000
     83       7.4566      0.00000
     84       7.4984      0.00000
     85       7.6903      0.00000
     86       7.8803      0.00000
     87       7.9897      0.00000
     88       8.0203      0.00000
     89       8.3195      0.00000
     90       8.6627      0.00000
     91       9.1513      0.00000
     92       9.3630      0.00000
     93       9.5491      0.00000
     94       9.6820      0.00000
     95       9.7619      0.00000
     96       9.7834      0.00000
     97       9.9731      0.00000
     98      10.2023      0.00000
     99      10.4846      0.00000
    100      10.6795      0.00000
    101      10.9790      0.00000
    102      11.1319      0.00000
    103      11.4460      0.00000
    104      11.6629      0.00000
    105      11.8670      0.00000
    106      12.0787      0.00000
    107      12.3735      0.00000
    108      12.4098      0.00000
    109      12.5850      0.00000
    110      12.6788      0.00000
    111      12.8032      0.00000
    112      12.8581      0.00000
 Fermi energy:         0.0738484905

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8283      1.00000
      2      -9.1487      1.00000
      3      -7.5735      1.00000
      4      -7.0207      1.00000
      5      -6.7691      1.00000
      6      -6.5014      1.00000
      7      -6.4777      1.00000
      8      -6.4205      1.00000
      9      -6.3142      1.00000
     10      -6.3114      1.00000
     11      -6.2566      1.00000
     12      -5.8897      1.00000
     13      -5.8860      1.00000
     14      -5.8198      1.00000
     15      -5.7075      1.00000
     16      -5.6924      1.00000
     17      -5.6087      1.00000
     18      -4.6193      1.00000
     19      -4.5153      1.00000
     20      -4.0987      1.00000
     21      -3.9480      1.00000
     22      -3.8975      1.00000
     23      -3.8225      1.00000
     24      -3.6875      1.00000
     25      -3.5073      1.00000
     26      -3.5065      1.00000
     27      -3.4594      1.00000
     28      -3.2613      1.00000
     29      -3.2552      1.00000
     30      -3.1619      1.00000
     31      -3.1602      1.00000
     32      -2.9490      1.00000
     33      -2.8499      1.00000
     34      -2.7870      1.00000
     35      -2.7845      1.00000
     36      -2.3777      1.00000
     37      -2.2289      1.00000
     38      -2.1881      1.00000
     39      -1.8325      1.00000
     40      -1.5156      1.00000
     41      -1.3917      1.00000
     42      -1.3293      1.00000
     43      -1.3267      1.00000
     44      -1.3113      1.00000
     45      -1.2707      1.00000
     46      -1.2340      1.00000
     47      -0.8857      1.00000
     48      -0.7299      1.00000
     49      -0.6506      1.00000
     50      -0.5682      1.00000
     51      -0.2985      1.00000
     52      -0.2671      1.00000
     53      -0.2011      1.00000
     54      -0.1507      1.00000
     55      -0.1441      1.00000
     56      -0.0405      0.99939
     57      -0.0374      0.99917
     58       0.2031      0.00013
     59       0.2159      0.00003
     60       0.2187      0.00002
     61       0.2651      0.00000
     62       0.3006      0.00000
     63       0.3045      0.00000
     64       0.4360      0.00000
     65       0.4725      0.00000
     66       0.4755      0.00000
     67       0.5034      0.00000
     68       1.0062      0.00000
     69       1.1564      0.00000
     70       1.2913      0.00000
     71       1.6398      0.00000
     72       2.7541      0.00000
     73       2.7997      0.00000
     74       2.8173      0.00000
     75       2.8365      0.00000
     76       2.8742      0.00000
     77       2.8997      0.00000
     78       5.2495      0.00000
     79       5.6595      0.00000
     80       5.8763      0.00000
     81       5.9141      0.00000
     82       6.0090      0.00000
     83       6.1015      0.00000
     84       6.1336      0.00000
     85       6.4172      0.00000
     86       6.4889      0.00000
     87       6.8574      0.00000
     88       6.9086      0.00000
     89       7.7721      0.00000
     90       7.9612      0.00000
     91       8.5528      0.00000
     92       9.1897      0.00000
     93       9.4500      0.00000
     94       9.8324      0.00000
     95      10.1871      0.00000
     96      10.6360      0.00000
     97      10.8023      0.00000
     98      10.9145      0.00000
     99      11.0418      0.00000
    100      11.0553      0.00000
    101      11.1005      0.00000
    102      11.1461      0.00000
    103      11.2468      0.00000
    104      11.5101      0.00000
    105      11.9773      0.00000
    106      12.0420      0.00000
    107      12.1035      0.00000
    108      12.2259      0.00000
    109      12.4364      0.00000
    110      12.4666      0.00000
    111      12.5419      0.00000
    112      12.7566      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8269      1.00000
      2      -7.3903      1.00000
      3      -7.2918      1.00000
      4      -6.6777      1.00000
      5      -6.0526      1.00000
      6      -5.9864      1.00000
      7      -5.6574      1.00000
      8      -5.5733      1.00000
      9      -5.4828      1.00000
     10      -5.4691      1.00000
     11      -5.3154      1.00000
     12      -5.2769      1.00000
     13      -4.9604      1.00000
     14      -4.9015      1.00000
     15      -4.7566      1.00000
     16      -4.6682      1.00000
     17      -4.5979      1.00000
     18      -4.5786      1.00000
     19      -4.3526      1.00000
     20      -4.2693      1.00000
     21      -4.1468      1.00000
     22      -4.1111      1.00000
     23      -4.0795      1.00000
     24      -4.0520      1.00000
     25      -3.8760      1.00000
     26      -3.6599      1.00000
     27      -3.5826      1.00000
     28      -3.5371      1.00000
     29      -3.4476      1.00000
     30      -3.3198      1.00000
     31      -3.3041      1.00000
     32      -3.2477      1.00000
     33      -3.1545      1.00000
     34      -3.0083      1.00000
     35      -2.9826      1.00000
     36      -2.9306      1.00000
     37      -2.9030      1.00000
     38      -2.8737      1.00000
     39      -2.7784      1.00000
     40      -2.6114      1.00000
     41      -2.5502      1.00000
     42      -2.4434      1.00000
     43      -2.3967      1.00000
     44      -2.0957      1.00000
     45      -2.0467      1.00000
     46      -1.9933      1.00000
     47      -1.8094      1.00000
     48      -1.7868      1.00000
     49      -1.7127      1.00000
     50      -1.6748      1.00000
     51      -1.5893      1.00000
     52      -1.5281      1.00000
     53      -1.5054      1.00000
     54      -1.4068      1.00000
     55      -1.3808      1.00000
     56      -1.2310      1.00000
     57      -0.8545      1.00000
     58      -0.7869      1.00000
     59      -0.7726      1.00000
     60      -0.6745      1.00000
     61      -0.4842      1.00000
     62      -0.4020      1.00000
     63      -0.1576      1.00000
     64      -0.0762      0.99999
     65       0.0289      0.89811
     66       0.1642      0.00531
     67       0.2177      0.00002
     68       0.5427      0.00000
     69       1.5657      0.00000
     70       2.1195      0.00000
     71       2.1948      0.00000
     72       2.2404      0.00000
     73       3.0407      0.00000
     74       3.0611      0.00000
     75       4.5857      0.00000
     76       4.7265      0.00000
     77       4.8644      0.00000
     78       5.4793      0.00000
     79       6.3765      0.00000
     80       6.8424      0.00000
     81       7.2907      0.00000
     82       7.4644      0.00000
     83       7.5361      0.00000
     84       7.5768      0.00000
     85       7.7780      0.00000
     86       7.8886      0.00000
     87       8.0048      0.00000
     88       8.0343      0.00000
     89       8.3163      0.00000
     90       8.6013      0.00000
     91       9.1841      0.00000
     92       9.4315      0.00000
     93       9.4756      0.00000
     94       9.6299      0.00000
     95       9.7176      0.00000
     96       9.8585      0.00000
     97       9.9880      0.00000
     98      10.0735      0.00000
     99      10.5062      0.00000
    100      10.6678      0.00000
    101      10.9281      0.00000
    102      11.0579      0.00000
    103      11.4642      0.00000
    104      11.5509      0.00000
    105      11.8747      0.00000
    106      12.1262      0.00000
    107      12.2710      0.00000
    108      12.5313      0.00000
    109      12.5687      0.00000
    110      12.6984      0.00000
    111      12.7959      0.00000
    112      12.8792      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8269      1.00000
      2      -7.3931      1.00000
      3      -7.2979      1.00000
      4      -6.6590      1.00000
      5      -6.0440      1.00000
      6      -6.0206      1.00000
      7      -5.6317      1.00000
      8      -5.5552      1.00000
      9      -5.4816      1.00000
     10      -5.4561      1.00000
     11      -5.3199      1.00000
     12      -5.2706      1.00000
     13      -4.9765      1.00000
     14      -4.9015      1.00000
     15      -4.8411      1.00000
     16      -4.6863      1.00000
     17      -4.5970      1.00000
     18      -4.5654      1.00000
     19      -4.3695      1.00000
     20      -4.2872      1.00000
     21      -4.1301      1.00000
     22      -4.1132      1.00000
     23      -4.0968      1.00000
     24      -4.0047      1.00000
     25      -3.7988      1.00000
     26      -3.6562      1.00000
     27      -3.5960      1.00000
     28      -3.5303      1.00000
     29      -3.4357      1.00000
     30      -3.3172      1.00000
     31      -3.3046      1.00000
     32      -3.2480      1.00000
     33      -3.1569      1.00000
     34      -3.0057      1.00000
     35      -2.9806      1.00000
     36      -2.9329      1.00000
     37      -2.9036      1.00000
     38      -2.8654      1.00000
     39      -2.7549      1.00000
     40      -2.6120      1.00000
     41      -2.5574      1.00000
     42      -2.4792      1.00000
     43      -2.4472      1.00000
     44      -2.0890      1.00000
     45      -2.0462      1.00000
     46      -1.9869      1.00000
     47      -1.8045      1.00000
     48      -1.7850      1.00000
     49      -1.7106      1.00000
     50      -1.6711      1.00000
     51      -1.5904      1.00000
     52      -1.5352      1.00000
     53      -1.4919      1.00000
     54      -1.4081      1.00000
     55      -1.3892      1.00000
     56      -1.2280      1.00000
     57      -0.8564      1.00000
     58      -0.7761      1.00000
     59      -0.7714      1.00000
     60      -0.6774      1.00000
     61      -0.4859      1.00000
     62      -0.3948      1.00000
     63      -0.1627      1.00000
     64      -0.0788      0.99999
     65       0.0296      0.89468
     66       0.1664      0.00444
     67       0.2213      0.00002
     68       0.5346      0.00000
     69       1.5648      0.00000
     70       2.1196      0.00000
     71       2.1935      0.00000
     72       2.2371      0.00000
     73       3.0388      0.00000
     74       3.0633      0.00000
     75       4.5465      0.00000
     76       4.7492      0.00000
     77       4.8628      0.00000
     78       5.4999      0.00000
     79       6.3911      0.00000
     80       6.8398      0.00000
     81       7.2944      0.00000
     82       7.4749      0.00000
     83       7.5313      0.00000
     84       7.5768      0.00000
     85       7.7679      0.00000
     86       7.9194      0.00000
     87       8.0004      0.00000
     88       8.0277      0.00000
     89       8.3482      0.00000
     90       8.5396      0.00000
     91       9.1422      0.00000
     92       9.3998      0.00000
     93       9.5338      0.00000
     94       9.6567      0.00000
     95       9.7156      0.00000
     96       9.8889      0.00000
     97      10.0048      0.00000
     98      10.0369      0.00000
     99      10.4655      0.00000
    100      10.6457      0.00000
    101      10.9289      0.00000
    102      11.0411      0.00000
    103      11.3806      0.00000
    104      11.6243      0.00000
    105      11.9319      0.00000
    106      12.1589      0.00000
    107      12.3084      0.00000
    108      12.4884      0.00000
    109      12.6821      0.00000
    110      12.7106      0.00000
    111      12.7577      0.00000
    112      12.8560      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8271      1.00000
      2      -7.3947      1.00000
      3      -7.2916      1.00000
      4      -6.6609      1.00000
      5      -6.0541      1.00000
      6      -6.0157      1.00000
      7      -5.6486      1.00000
      8      -5.5692      1.00000
      9      -5.4790      1.00000
     10      -5.4594      1.00000
     11      -5.3301      1.00000
     12      -5.2403      1.00000
     13      -4.9628      1.00000
     14      -4.8971      1.00000
     15      -4.8002      1.00000
     16      -4.6922      1.00000
     17      -4.6006      1.00000
     18      -4.5562      1.00000
     19      -4.3687      1.00000
     20      -4.2112      1.00000
     21      -4.1738      1.00000
     22      -4.1036      1.00000
     23      -4.0839      1.00000
     24      -3.9569      1.00000
     25      -3.9010      1.00000
     26      -3.7270      1.00000
     27      -3.5702      1.00000
     28      -3.5092      1.00000
     29      -3.4310      1.00000
     30      -3.3150      1.00000
     31      -3.3054      1.00000
     32      -3.2451      1.00000
     33      -3.1489      1.00000
     34      -3.0016      1.00000
     35      -2.9837      1.00000
     36      -2.9493      1.00000
     37      -2.9042      1.00000
     38      -2.8751      1.00000
     39      -2.7473      1.00000
     40      -2.6210      1.00000
     41      -2.6062      1.00000
     42      -2.5090      1.00000
     43      -2.4421      1.00000
     44      -2.1554      1.00000
     45      -2.0617      1.00000
     46      -2.0158      1.00000
     47      -1.7953      1.00000
     48      -1.7850      1.00000
     49      -1.7010      1.00000
     50      -1.6851      1.00000
     51      -1.5855      1.00000
     52      -1.5278      1.00000
     53      -1.4033      1.00000
     54      -1.3948      1.00000
     55      -1.3782      1.00000
     56      -0.9907      1.00000
     57      -0.9779      1.00000
     58      -0.8324      1.00000
     59      -0.7679      1.00000
     60      -0.7587      1.00000
     61      -0.4506      1.00000
     62      -0.3196      1.00000
     63      -0.1576      1.00000
     64      -0.1142      1.00000
     65       0.0287      0.89927
     66       0.1702      0.00322
     67       0.2214      0.00001
     68       0.5334      0.00000
     69       1.5998      0.00000
     70       2.0986      0.00000
     71       2.1808      0.00000
     72       2.2081      0.00000
     73       3.0057      0.00000
     74       3.0729      0.00000
     75       4.5577      0.00000
     76       4.6676      0.00000
     77       4.8673      0.00000
     78       5.4724      0.00000
     79       6.4613      0.00000
     80       6.7528      0.00000
     81       7.4199      0.00000
     82       7.4397      0.00000
     83       7.4924      0.00000
     84       7.5322      0.00000
     85       7.7044      0.00000
     86       7.9003      0.00000
     87       8.0087      0.00000
     88       8.0441      0.00000
     89       8.3444      0.00000
     90       8.6895      0.00000
     91       9.1667      0.00000
     92       9.3820      0.00000
     93       9.5680      0.00000
     94       9.6980      0.00000
     95       9.7742      0.00000
     96       9.8013      0.00000
     97       9.9868      0.00000
     98      10.2135      0.00000
     99      10.4955      0.00000
    100      10.6961      0.00000
    101      10.9966      0.00000
    102      11.1495      0.00000
    103      11.4590      0.00000
    104      11.6765      0.00000
    105      11.8820      0.00000
    106      12.0982      0.00000
    107      12.3903      0.00000
    108      12.4258      0.00000
    109      12.6017      0.00000
    110      12.6930      0.00000
    111      12.8233      0.00000
    112      12.8781      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.003
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.603
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.788   0.005  -0.003  -0.007  -0.001  -6.869   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.003   0.003  -6.603   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.771   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.544   0.019  -0.066  -0.182  -0.007  -1.712  -0.013   0.044   0.006   0.004  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.625   0.071  -0.048  -0.210  -0.011  -2.689  -0.045   0.032   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.066   0.071   4.463   0.135  -0.039   0.047  -0.046  -2.921  -0.088   0.028   1.041  -0.174   0.004  -0.380   0.000   0.000
 -0.182  -0.048   0.135   4.576   0.015   0.021   0.032  -0.085  -2.657  -0.008   0.054  -0.021  -0.000  -0.009  -0.278   0.000
 -0.007  -0.210  -0.039   0.015   2.550   0.004   0.027   0.026  -0.011  -1.715  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.712  -0.011   0.047   0.021   0.004   2.471   0.008  -0.032   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.013  -2.689  -0.046   0.032   0.027   0.008   2.641   0.030  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.044  -0.045  -2.921  -0.085   0.026  -0.032   0.030   3.157   0.057  -0.018  -0.832   0.083  -0.003   0.418  -0.001   0.000
  0.006   0.032  -0.088  -2.657  -0.011   0.108  -0.021   0.057   2.619   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.004   0.038   0.028  -0.008  -1.715  -0.003   0.095  -0.018   0.006   2.473   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.041   0.054  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.000  -0.278   0.000   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.120   0.034   0.064  -0.117  -0.017  -0.074  -0.020  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.002   0.034   0.005  -0.019  -0.033   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.120  -0.002   0.190  -0.008   0.072  -0.081   0.001  -0.111   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.034  -0.008   0.096   0.028  -0.022  -0.022   0.005  -0.056  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.064   0.005   0.072   0.028   0.111  -0.043  -0.003  -0.045  -0.017  -0.066   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.117  -0.019  -0.081  -0.022  -0.043   0.068   0.011   0.049   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074   0.001  -0.111   0.005  -0.045   0.049  -0.001   0.059  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.012   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.066   0.029   0.001   0.029   0.011   0.034  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.011        -0.189
    CHARGE:  cpu time      0.3787: real time      0.3788
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7216: real time      2.7219
    STRESS:  cpu time      4.4839: real time      4.4851
    FORCOR:  cpu time      0.0703: real time      0.0703
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1118: real time      0.1118
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35535.20091 35456.04781-42201.52347    -0.95819     0.13736    20.17106
  Hartree 37540.25548 37525.19101-36798.72703    -0.24175     0.08056     2.34582
  E(xc)    -562.78529  -563.15291  -568.82572    -0.00605    -0.00666     0.09589
  Local  -75288.54307-75218.16805 76669.91018     0.92911    -0.33354   -16.64860
  n-local    19.29162    19.46247    19.01203    -0.00827    -0.00436    -0.32355
  augment   623.13203   624.81808   665.90255     0.04708     0.05606    -0.16847
  Kinetic  1843.10771  1865.85169  1952.85010     0.26492     0.10200    -5.35069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.21793   -18.82724     9.72130     0.02685     0.03142     0.12146
  in kB     -56.36000   -55.21425    28.50944     0.07874     0.09213     0.35620
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.589E-01 0.270E-01 0.187E+04   -.109E+00 -.479E-01 -.187E+04   0.311E-01 0.156E-01 -.118E+01   -.118E-04 -.153E-04 -.336E-02
   -.665E-01 -.117E-01 0.187E+04   0.109E+00 -.364E-01 -.187E+04   -.257E-01 0.315E-01 -.118E+01   0.178E-05 -.750E-04 -.341E-02
   -.429E-01 -.484E-01 0.187E+04   0.101E-01 0.105E+00 -.187E+04   0.208E-01 -.350E-01 -.124E+01   -.564E-04 0.491E-04 -.334E-02
   0.265E-01 0.108E-01 0.187E+04   -.951E-02 -.209E-01 -.187E+04   -.820E-02 0.694E-02 -.232E+01   0.700E-04 0.391E-04 -.323E-02
   -.719E-02 0.182E+01 0.116E+03   -.478E-02 -.221E+01 -.116E+03   0.146E-01 0.386E+00 0.938E+00   0.873E-04 -.197E-03 -.182E-01
   -.104E+00 -.443E+00 0.117E+03   0.115E+00 0.429E+00 -.117E+03   -.617E-02 0.284E-01 0.101E+01   -.988E-04 0.454E-05 -.184E-01
   -.195E+01 -.723E+00 0.117E+03   0.224E+01 0.921E+00 -.116E+03   -.296E+00 -.210E+00 0.824E+00   0.176E-03 0.524E-04 -.183E-01
   0.195E+01 -.694E+00 0.116E+03   -.227E+01 0.887E+00 -.116E+03   0.321E+00 -.204E+00 0.904E+00   -.167E-03 0.145E-03 -.178E-01
   -.696E+01 0.481E+00 -.148E+04   0.712E+01 -.473E+00 0.149E+04   -.143E+00 -.394E-02 -.232E+01   0.222E-02 -.168E-03 -.152E-01
   0.212E+01 -.130E+01 -.160E+04   -.227E+01 0.121E+01 0.160E+04   0.135E+00 0.802E-01 0.682E+00   -.238E-02 -.565E-03 -.175E-01
   -.104E+01 0.188E+01 -.160E+04   0.944E+00 -.189E+01 0.160E+04   0.706E-01 0.251E-01 0.100E+01   -.896E-03 -.358E-03 -.181E-01
   0.171E+01 -.767E+00 -.161E+04   -.166E+01 0.895E+00 0.160E+04   -.739E-01 -.125E+00 0.100E+01   -.867E-03 0.145E-02 -.173E-01
   0.481E+02 -.497E+00 -.139E+04   -.872E+02 0.859E+00 0.140E+04   0.392E+02 -.358E+00 -.101E+02   0.109E-02 -.299E-03 0.258E-02
   -.755E+02 0.573E+00 -.250E+03   0.830E+02 -.632E+00 0.253E+03   -.750E+01 0.580E-01 -.302E+01   0.354E-03 -.284E-04 0.509E-03
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.304E+00 0.152E+02   -.284E-13 0.103E-13 0.398E-12   0.317E+02 -.304E+00 -.150E+02   -.477E-03 0.386E-04 -.151E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019502     -0.005203     -0.945637
      4.15779      0.80017      8.00000         0.016851     -0.016561     -0.936266
      2.77186      3.20067      8.00000        -0.012156      0.021806     -0.989730
      5.54372      3.20067      8.00000         0.008772     -0.003021     -1.575512
      5.54372      1.60033     10.26321         0.002699      0.002343      1.171822
      2.77186      1.60033     10.26321         0.004458      0.014663      1.001025
      6.92965      4.00083     10.26321         0.001450     -0.012063      1.140009
      4.15779      4.00083     10.26321        -0.008456     -0.010982      1.164774
      0.00088      0.00052     12.73663         0.025326      0.004004     -0.001858
      5.54480      4.80053     12.66184        -0.020763     -0.007306     -0.001103
      1.38761      2.40175     12.66617        -0.021539      0.005904      0.000229
      4.16289      2.40267     12.66831        -0.024974      0.004843     -0.004182
      5.40680      0.00607     14.72132         0.068905      0.002685      0.014237
      3.55311      4.79987     15.06501        -0.021070     -0.001113     -0.037808
 -----------------------------------------------------------------------------------
    total drift:                                0.000786     -0.000063      0.000524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26489078 eV

  energy  without entropy=      -80.23973940  energy(sigma->0) =      -80.25231509
 d Force = 0.4440546E-05[ 0.380E-05, 0.508E-05]  d Energy = 0.4824935E-05-0.384E-06
 d Force =-0.1678306E+00[-0.168E+00,-0.168E+00]  d Ewald  =-0.1678306E+00 0.116E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0470: real time      3.0475


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3435: real time      0.3436
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3342: real time      0.3342
     LOOP+:  cpu time     25.6149: real time     25.6213


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9066: real time      2.9070
     EDDAV:  cpu time      2.3385: real time      2.3389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3345: real time      0.3345
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.7945: real time      5.7954

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6092116E-05  (-0.5314602E-04)
 number of electron     127.0000010 magnetization       1.1483169
 augmentation part       37.9337670 magnetization       0.5958487

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031289 electrons x Angstroem
 Tr[quadrupol]      -639.934972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.391964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76589E-03    rms(broyden)= 0.76561E-03
  rms(prec ) = 0.83550E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73054056
  Ewald energy   TEWEN  =     28790.07449001
  -Hartree energ DENC   =    -38267.12786510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97785186
  PAW double counting   =     11047.35128554   -10741.13671424
  entropy T*S    EENTRO =        -0.02515340
  eigenvalues    EBANDS =      -441.32730462
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26489657 eV

  energy without entropy =      -80.23974316  energy(sigma->0) =      -80.25231986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9048: real time      2.9052
     EDDAV:  cpu time      2.3744: real time      2.3747
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.8270: real time      5.8279

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2855450E-05  (-0.1118429E-05)
 number of electron     127.0000010 magnetization       1.1483027
 augmentation part       37.9337380 magnetization       0.5962194

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030885 electrons x Angstroem
 Tr[quadrupol]      -639.935624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000158 eV
 added-field ion interaction         -0.386906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13501E-02    rms(broyden)= 0.13500E-02
  rms(prec ) = 0.18487E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2621
  0.2621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73560244
  Ewald energy   TEWEN  =     28790.07449001
  -Hartree energ DENC   =    -38267.13670757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97752946
  PAW double counting   =     11047.40778408   -10741.19343515
  entropy T*S    EENTRO =        -0.02516936
  eigenvalues    EBANDS =      -441.32296616
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26489942 eV

  energy without entropy =      -80.23973006  energy(sigma->0) =      -80.25231474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1108
    SETDIJ:  cpu time      2.9024: real time      2.9026
     EDDAV:  cpu time      2.1478: real time      2.1482
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3315
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.5963: real time      5.5971

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2369416E-05  (-0.4001843E-06)
 number of electron     127.0000010 magnetization       1.1482905
 augmentation part       37.9336778 magnetization       0.5959812

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031247 electrons x Angstroem
 Tr[quadrupol]      -639.935466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.391440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52202E-03    rms(broyden)= 0.52200E-03
  rms(prec ) = 0.57392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3927
  0.5688  0.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73106449
  Ewald energy   TEWEN  =     28790.07449001
  -Hartree energ DENC   =    -38267.13743551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97758330
  PAW double counting   =     11047.41278605   -10741.19847033
  entropy T*S    EENTRO =        -0.02514655
  eigenvalues    EBANDS =      -441.31774135
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26489705 eV

  energy without entropy =      -80.23975051  energy(sigma->0) =      -80.25232378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9037: real time      2.9042
     EDDAV:  cpu time      1.8465: real time      1.8468
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8633: real time      4.8641

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1281296E-06  (-0.6528146E-07)
 number of electron     127.0000010 magnetization       1.1482905
 augmentation part       37.9336778 magnetization       0.5959812

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031167 electrons x Angstroem
 Tr[quadrupol]      -639.935216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000161 eV
 added-field ion interaction         -0.390435 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73207076
  Ewald energy   TEWEN  =     28790.07449001
  -Hartree energ DENC   =    -38267.12995794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97766303
  PAW double counting   =     11047.41857944   -10741.20448145
  entropy T*S    EENTRO =        -0.02516496
  eigenvalues    EBANDS =      -441.32606889
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26489718 eV

  energy without entropy =      -80.23973222  energy(sigma->0) =      -80.25231470


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7332       2 -73.7338       3 -73.7380       4 -73.7606       5 -74.1160
       6 -73.9370       7 -74.1122       8 -74.1110       9 -74.6270      10 -73.6262
      11 -73.6198      12 -73.6162      13 -75.1990      14 -38.9615
 
 
 
 E-fermi :   0.0739     XC(G=0):  -5.6402     alpha+bet : -5.6942

 val. band max:        0.0512304548   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0765471610   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0253167062
 Fermi energy:         0.0738603946

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8401      1.00000
      2      -9.1651      1.00000
      3      -7.5805      1.00000
      4      -7.0662      1.00000
      5      -6.8007      1.00000
      6      -6.5825      1.00000
      7      -6.5681      1.00000
      8      -6.4888      1.00000
      9      -6.3471      1.00000
     10      -6.3440      1.00000
     11      -6.2937      1.00000
     12      -5.9073      1.00000
     13      -5.9033      1.00000
     14      -5.8370      1.00000
     15      -5.7648      1.00000
     16      -5.7501      1.00000
     17      -5.6663      1.00000
     18      -4.6437      1.00000
     19      -4.5358      1.00000
     20      -4.1228      1.00000
     21      -3.9979      1.00000
     22      -3.9601      1.00000
     23      -3.8905      1.00000
     24      -3.7623      1.00000
     25      -3.6307      1.00000
     26      -3.6295      1.00000
     27      -3.5225      1.00000
     28      -3.3146      1.00000
     29      -3.3104      1.00000
     30      -3.1874      1.00000
     31      -3.1858      1.00000
     32      -2.9733      1.00000
     33      -2.9170      1.00000
     34      -2.8570      1.00000
     35      -2.8402      1.00000
     36      -2.4138      1.00000
     37      -2.2523      1.00000
     38      -2.2133      1.00000
     39      -1.9034      1.00000
     40      -1.5471      1.00000
     41      -1.4380      1.00000
     42      -1.3996      1.00000
     43      -1.3972      1.00000
     44      -1.3501      1.00000
     45      -1.3329      1.00000
     46      -1.3076      1.00000
     47      -0.9292      1.00000
     48      -0.7610      1.00000
     49      -0.6796      1.00000
     50      -0.6147      1.00000
     51      -0.3673      1.00000
     52      -0.3326      1.00000
     53      -0.2555      1.00000
     54      -0.1995      1.00000
     55      -0.1930      1.00000
     56      -0.1055      1.00000
     57      -0.1018      1.00000
     58       0.0449      0.79393
     59       0.0765      0.46971
     60       0.0773      0.46114
     61       0.2156      0.00003
     62       0.2663      0.00000
     63       0.2704      0.00000
     64       0.3918      0.00000
     65       0.3922      0.00000
     66       0.3928      0.00000
     67       0.4813      0.00000
     68       0.9882      0.00000
     69       1.1491      0.00000
     70       1.2812      0.00000
     71       1.6240      0.00000
     72       2.7203      0.00000
     73       2.7574      0.00000
     74       2.7835      0.00000
     75       2.7925      0.00000
     76       2.8173      0.00000
     77       2.8586      0.00000
     78       5.2368      0.00000
     79       5.6480      0.00000
     80       5.8534      0.00000
     81       5.8858      0.00000
     82       5.9485      0.00000
     83       6.0745      0.00000
     84       6.1087      0.00000
     85       6.3927      0.00000
     86       6.4405      0.00000
     87       6.8075      0.00000
     88       6.8581      0.00000
     89       7.7400      0.00000
     90       7.9446      0.00000
     91       8.5285      0.00000
     92       9.1769      0.00000
     93       9.4375      0.00000
     94       9.8185      0.00000
     95      10.1606      0.00000
     96      10.6160      0.00000
     97      10.7829      0.00000
     98      10.8999      0.00000
     99      11.0311      0.00000
    100      11.0469      0.00000
    101      11.0917      0.00000
    102      11.1406      0.00000
    103      11.2316      0.00000
    104      11.5035      0.00000
    105      11.9637      0.00000
    106      12.0306      0.00000
    107      12.0923      0.00000
    108      12.2115      0.00000
    109      12.4197      0.00000
    110      12.4515      0.00000
    111      12.5247      0.00000
    112      12.7385      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8387      1.00000
      2      -7.4099      1.00000
      3      -7.3143      1.00000
      4      -6.6894      1.00000
      5      -6.0728      1.00000
      6      -6.0113      1.00000
      7      -5.7064      1.00000
      8      -5.6401      1.00000
      9      -5.5204      1.00000
     10      -5.5147      1.00000
     11      -5.3603      1.00000
     12      -5.3234      1.00000
     13      -5.0463      1.00000
     14      -5.0069      1.00000
     15      -4.8118      1.00000
     16      -4.7116      1.00000
     17      -4.6377      1.00000
     18      -4.6170      1.00000
     19      -4.3885      1.00000
     20      -4.2980      1.00000
     21      -4.2191      1.00000
     22      -4.1708      1.00000
     23      -4.1408      1.00000
     24      -4.1047      1.00000
     25      -3.9420      1.00000
     26      -3.7120      1.00000
     27      -3.6133      1.00000
     28      -3.5865      1.00000
     29      -3.4867      1.00000
     30      -3.3691      1.00000
     31      -3.3341      1.00000
     32      -3.2998      1.00000
     33      -3.1817      1.00000
     34      -3.0500      1.00000
     35      -3.0177      1.00000
     36      -2.9728      1.00000
     37      -2.9393      1.00000
     38      -2.9092      1.00000
     39      -2.8267      1.00000
     40      -2.6558      1.00000
     41      -2.6184      1.00000
     42      -2.5223      1.00000
     43      -2.4259      1.00000
     44      -2.1774      1.00000
     45      -2.1557      1.00000
     46      -2.0744      1.00000
     47      -1.8474      1.00000
     48      -1.8371      1.00000
     49      -1.7473      1.00000
     50      -1.7300      1.00000
     51      -1.6279      1.00000
     52      -1.5835      1.00000
     53      -1.5385      1.00000
     54      -1.4575      1.00000
     55      -1.4455      1.00000
     56      -1.2922      1.00000
     57      -0.9117      1.00000
     58      -0.8755      1.00000
     59      -0.8189      1.00000
     60      -0.7344      1.00000
     61      -0.5307      1.00000
     62      -0.4648      1.00000
     63      -0.2107      1.00000
     64      -0.1312      1.00000
     65      -0.0413      0.99944
     66       0.0403      0.82886
     67       0.1262      0.06927
     68       0.4882      0.00000
     69       1.5155      0.00000
     70       2.0470      0.00000
     71       2.1320      0.00000
     72       2.1883      0.00000
     73       3.0135      0.00000
     74       3.0282      0.00000
     75       4.5635      0.00000
     76       4.6953      0.00000
     77       4.8270      0.00000
     78       5.4449      0.00000
     79       6.3642      0.00000
     80       6.8276      0.00000
     81       7.2761      0.00000
     82       7.4261      0.00000
     83       7.5028      0.00000
     84       7.5640      0.00000
     85       7.7618      0.00000
     86       7.8667      0.00000
     87       7.9863      0.00000
     88       8.0107      0.00000
     89       8.2911      0.00000
     90       8.5757      0.00000
     91       9.1673      0.00000
     92       9.4121      0.00000
     93       9.4593      0.00000
     94       9.6141      0.00000
     95       9.6988      0.00000
     96       9.8425      0.00000
     97       9.9729      0.00000
     98      10.0609      0.00000
     99      10.4954      0.00000
    100      10.6461      0.00000
    101      10.9123      0.00000
    102      11.0400      0.00000
    103      11.4495      0.00000
    104      11.5355      0.00000
    105      11.8578      0.00000
    106      12.1054      0.00000
    107      12.2505      0.00000
    108      12.5166      0.00000
    109      12.5531      0.00000
    110      12.6831      0.00000
    111      12.7746      0.00000
    112      12.8606      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8387      1.00000
      2      -7.4130      1.00000
      3      -7.3202      1.00000
      4      -6.6704      1.00000
      5      -6.0637      1.00000
      6      -6.0468      1.00000
      7      -5.6850      1.00000
      8      -5.6167      1.00000
      9      -5.5203      1.00000
     10      -5.5013      1.00000
     11      -5.3658      1.00000
     12      -5.3171      1.00000
     13      -5.0553      1.00000
     14      -5.0068      1.00000
     15      -4.8993      1.00000
     16      -4.7291      1.00000
     17      -4.6341      1.00000
     18      -4.6036      1.00000
     19      -4.4223      1.00000
     20      -4.3162      1.00000
     21      -4.2044      1.00000
     22      -4.1700      1.00000
     23      -4.1287      1.00000
     24      -4.0868      1.00000
     25      -3.8591      1.00000
     26      -3.7030      1.00000
     27      -3.6232      1.00000
     28      -3.5844      1.00000
     29      -3.4719      1.00000
     30      -3.3666      1.00000
     31      -3.3375      1.00000
     32      -3.3033      1.00000
     33      -3.1832      1.00000
     34      -3.0469      1.00000
     35      -3.0153      1.00000
     36      -2.9751      1.00000
     37      -2.9405      1.00000
     38      -2.9014      1.00000
     39      -2.8036      1.00000
     40      -2.6581      1.00000
     41      -2.6209      1.00000
     42      -2.5264      1.00000
     43      -2.5091      1.00000
     44      -2.1740      1.00000
     45      -2.1552      1.00000
     46      -2.0637      1.00000
     47      -1.8504      1.00000
     48      -1.8288      1.00000
     49      -1.7419      1.00000
     50      -1.7292      1.00000
     51      -1.6283      1.00000
     52      -1.5897      1.00000
     53      -1.5249      1.00000
     54      -1.4586      1.00000
     55      -1.4556      1.00000
     56      -1.2891      1.00000
     57      -0.9139      1.00000
     58      -0.8629      1.00000
     59      -0.8196      1.00000
     60      -0.7361      1.00000
     61      -0.5336      1.00000
     62      -0.4561      1.00000
     63      -0.2143      1.00000
     64      -0.1355      1.00000
     65      -0.0407      0.99940
     66       0.0399      0.83144
     67       0.1316      0.05119
     68       0.4814      0.00000
     69       1.5139      0.00000
     70       2.0466      0.00000
     71       2.1313      0.00000
     72       2.1846      0.00000
     73       3.0146      0.00000
     74       3.0275      0.00000
     75       4.5233      0.00000
     76       4.7174      0.00000
     77       4.8259      0.00000
     78       5.4680      0.00000
     79       6.3761      0.00000
     80       6.8266      0.00000
     81       7.2778      0.00000
     82       7.4375      0.00000
     83       7.4969      0.00000
     84       7.5666      0.00000
     85       7.7502      0.00000
     86       7.8971      0.00000
     87       7.9820      0.00000
     88       8.0050      0.00000
     89       8.3229      0.00000
     90       8.5158      0.00000
     91       9.1230      0.00000
     92       9.3810      0.00000
     93       9.5154      0.00000
     94       9.6390      0.00000
     95       9.6991      0.00000
     96       9.8750      0.00000
     97       9.9900      0.00000
     98      10.0233      0.00000
     99      10.4538      0.00000
    100      10.6259      0.00000
    101      10.9151      0.00000
    102      11.0212      0.00000
    103      11.3649      0.00000
    104      11.6078      0.00000
    105      11.9149      0.00000
    106      12.1382      0.00000
    107      12.2916      0.00000
    108      12.4728      0.00000
    109      12.6660      0.00000
    110      12.6959      0.00000
    111      12.7372      0.00000
    112      12.8351      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8389      1.00000
      2      -7.4143      1.00000
      3      -7.3136      1.00000
      4      -6.6727      1.00000
      5      -6.0731      1.00000
      6      -6.0408      1.00000
      7      -5.6980      1.00000
      8      -5.6321      1.00000
      9      -5.5204      1.00000
     10      -5.5022      1.00000
     11      -5.3753      1.00000
     12      -5.2870      1.00000
     13      -5.0481      1.00000
     14      -5.0016      1.00000
     15      -4.8567      1.00000
     16      -4.7339      1.00000
     17      -4.6408      1.00000
     18      -4.5938      1.00000
     19      -4.4125      1.00000
     20      -4.2609      1.00000
     21      -4.2303      1.00000
     22      -4.1709      1.00000
     23      -4.1204      1.00000
     24      -4.0236      1.00000
     25      -3.9536      1.00000
     26      -3.7844      1.00000
     27      -3.5980      1.00000
     28      -3.5655      1.00000
     29      -3.4651      1.00000
     30      -3.3670      1.00000
     31      -3.3338      1.00000
     32      -3.2993      1.00000
     33      -3.1751      1.00000
     34      -3.0442      1.00000
     35      -3.0225      1.00000
     36      -2.9913      1.00000
     37      -2.9410      1.00000
     38      -2.9102      1.00000
     39      -2.7965      1.00000
     40      -2.6562      1.00000
     41      -2.6525      1.00000
     42      -2.5599      1.00000
     43      -2.5216      1.00000
     44      -2.2137      1.00000
     45      -2.1640      1.00000
     46      -2.1404      1.00000
     47      -1.8476      1.00000
     48      -1.8184      1.00000
     49      -1.7527      1.00000
     50      -1.7266      1.00000
     51      -1.6221      1.00000
     52      -1.5836      1.00000
     53      -1.4564      1.00000
     54      -1.4552      1.00000
     55      -1.4151      1.00000
     56      -1.0542      1.00000
     57      -1.0388      1.00000
     58      -0.8973      1.00000
     59      -0.8418      1.00000
     60      -0.8125      1.00000
     61      -0.5030      1.00000
     62      -0.3689      1.00000
     63      -0.2122      1.00000
     64      -0.1729      1.00000
     65      -0.0422      0.99948
     66       0.0512      0.73894
     67       0.1305      0.05447
     68       0.4801      0.00000
     69       1.5502      0.00000
     70       2.0374      0.00000
     71       2.1180      0.00000
     72       2.1481      0.00000
     73       2.9835      0.00000
     74       3.0359      0.00000
     75       4.5303      0.00000
     76       4.6441      0.00000
     77       4.8293      0.00000
     78       5.4368      0.00000
     79       6.4459      0.00000
     80       6.7399      0.00000
     81       7.4022      0.00000
     82       7.4273      0.00000
     83       7.4564      0.00000
     84       7.4982      0.00000
     85       7.6890      0.00000
     86       7.8785      0.00000
     87       7.9898      0.00000
     88       8.0202      0.00000
     89       8.3194      0.00000
     90       8.6628      0.00000
     91       9.1500      0.00000
     92       9.3626      0.00000
     93       9.5487      0.00000
     94       9.6815      0.00000
     95       9.7607      0.00000
     96       9.7823      0.00000
     97       9.9724      0.00000
     98      10.2015      0.00000
     99      10.4838      0.00000
    100      10.6787      0.00000
    101      10.9770      0.00000
    102      11.1302      0.00000
    103      11.4457      0.00000
    104      11.6624      0.00000
    105      11.8656      0.00000
    106      12.0782      0.00000
    107      12.3731      0.00000
    108      12.4089      0.00000
    109      12.5846      0.00000
    110      12.6780      0.00000
    111      12.8025      0.00000
    112      12.8579      0.00000
 Fermi energy:         0.0738603946

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8274      1.00000
      2      -9.1488      1.00000
      3      -7.5734      1.00000
      4      -7.0207      1.00000
      5      -6.7692      1.00000
      6      -6.5015      1.00000
      7      -6.4778      1.00000
      8      -6.4205      1.00000
      9      -6.3141      1.00000
     10      -6.3114      1.00000
     11      -6.2565      1.00000
     12      -5.8895      1.00000
     13      -5.8858      1.00000
     14      -5.8197      1.00000
     15      -5.7076      1.00000
     16      -5.6925      1.00000
     17      -5.6087      1.00000
     18      -4.6195      1.00000
     19      -4.5154      1.00000
     20      -4.0987      1.00000
     21      -3.9480      1.00000
     22      -3.8975      1.00000
     23      -3.8225      1.00000
     24      -3.6875      1.00000
     25      -3.5074      1.00000
     26      -3.5066      1.00000
     27      -3.4594      1.00000
     28      -3.2613      1.00000
     29      -3.2551      1.00000
     30      -3.1618      1.00000
     31      -3.1601      1.00000
     32      -2.9490      1.00000
     33      -2.8501      1.00000
     34      -2.7871      1.00000
     35      -2.7846      1.00000
     36      -2.3778      1.00000
     37      -2.2289      1.00000
     38      -2.1882      1.00000
     39      -1.8324      1.00000
     40      -1.5155      1.00000
     41      -1.3916      1.00000
     42      -1.3293      1.00000
     43      -1.3268      1.00000
     44      -1.3113      1.00000
     45      -1.2707      1.00000
     46      -1.2339      1.00000
     47      -0.8856      1.00000
     48      -0.7299      1.00000
     49      -0.6504      1.00000
     50      -0.5682      1.00000
     51      -0.2985      1.00000
     52      -0.2671      1.00000
     53      -0.2010      1.00000
     54      -0.1507      1.00000
     55      -0.1440      1.00000
     56      -0.0404      0.99938
     57      -0.0374      0.99917
     58       0.2030      0.00013
     59       0.2158      0.00003
     60       0.2187      0.00002
     61       0.2652      0.00000
     62       0.3006      0.00000
     63       0.3046      0.00000
     64       0.4362      0.00000
     65       0.4726      0.00000
     66       0.4756      0.00000
     67       0.5035      0.00000
     68       1.0062      0.00000
     69       1.1566      0.00000
     70       1.2915      0.00000
     71       1.6401      0.00000
     72       2.7542      0.00000
     73       2.7998      0.00000
     74       2.8174      0.00000
     75       2.8365      0.00000
     76       2.8743      0.00000
     77       2.8998      0.00000
     78       5.2535      0.00000
     79       5.6617      0.00000
     80       5.8767      0.00000
     81       5.9142      0.00000
     82       6.0092      0.00000
     83       6.1019      0.00000
     84       6.1337      0.00000
     85       6.4328      0.00000
     86       6.4898      0.00000
     87       6.8580      0.00000
     88       6.9087      0.00000
     89       7.7734      0.00000
     90       7.9676      0.00000
     91       8.5590      0.00000
     92       9.1897      0.00000
     93       9.4501      0.00000
     94       9.8326      0.00000
     95      10.1874      0.00000
     96      10.6361      0.00000
     97      10.8042      0.00000
     98      10.9180      0.00000
     99      11.0434      0.00000
    100      11.0560      0.00000
    101      11.1015      0.00000
    102      11.1469      0.00000
    103      11.2520      0.00000
    104      11.5116      0.00000
    105      11.9818      0.00000
    106      12.0489      0.00000
    107      12.1101      0.00000
    108      12.2345      0.00000
    109      12.4454      0.00000
    110      12.4772      0.00000
    111      12.5535      0.00000
    112      12.7691      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8260      1.00000
      2      -7.3902      1.00000
      3      -7.2919      1.00000
      4      -6.6777      1.00000
      5      -6.0526      1.00000
      6      -5.9864      1.00000
      7      -5.6573      1.00000
      8      -5.5734      1.00000
      9      -5.4827      1.00000
     10      -5.4691      1.00000
     11      -5.3155      1.00000
     12      -5.2770      1.00000
     13      -4.9605      1.00000
     14      -4.9016      1.00000
     15      -4.7566      1.00000
     16      -4.6682      1.00000
     17      -4.5979      1.00000
     18      -4.5787      1.00000
     19      -4.3526      1.00000
     20      -4.2693      1.00000
     21      -4.1469      1.00000
     22      -4.1112      1.00000
     23      -4.0797      1.00000
     24      -4.0522      1.00000
     25      -3.8761      1.00000
     26      -3.6599      1.00000
     27      -3.5825      1.00000
     28      -3.5372      1.00000
     29      -3.4476      1.00000
     30      -3.3199      1.00000
     31      -3.3041      1.00000
     32      -3.2477      1.00000
     33      -3.1544      1.00000
     34      -3.0082      1.00000
     35      -2.9827      1.00000
     36      -2.9305      1.00000
     37      -2.9029      1.00000
     38      -2.8736      1.00000
     39      -2.7783      1.00000
     40      -2.6113      1.00000
     41      -2.5502      1.00000
     42      -2.4435      1.00000
     43      -2.3964      1.00000
     44      -2.0958      1.00000
     45      -2.0468      1.00000
     46      -1.9933      1.00000
     47      -1.8094      1.00000
     48      -1.7868      1.00000
     49      -1.7125      1.00000
     50      -1.6747      1.00000
     51      -1.5893      1.00000
     52      -1.5280      1.00000
     53      -1.5053      1.00000
     54      -1.4067      1.00000
     55      -1.3807      1.00000
     56      -1.2309      1.00000
     57      -0.8543      1.00000
     58      -0.7868      1.00000
     59      -0.7726      1.00000
     60      -0.6743      1.00000
     61      -0.4840      1.00000
     62      -0.4019      1.00000
     63      -0.1575      1.00000
     64      -0.0761      0.99999
     65       0.0290      0.89773
     66       0.1643      0.00528
     67       0.2177      0.00002
     68       0.5429      0.00000
     69       1.5658      0.00000
     70       2.1196      0.00000
     71       2.1948      0.00000
     72       2.2406      0.00000
     73       3.0409      0.00000
     74       3.0612      0.00000
     75       4.5856      0.00000
     76       4.7267      0.00000
     77       4.8644      0.00000
     78       5.4794      0.00000
     79       6.3771      0.00000
     80       6.8463      0.00000
     81       7.2945      0.00000
     82       7.4643      0.00000
     83       7.5363      0.00000
     84       7.5787      0.00000
     85       7.7914      0.00000
     86       7.9048      0.00000
     87       8.0066      0.00000
     88       8.0351      0.00000
     89       8.3169      0.00000
     90       8.6034      0.00000
     91       9.1869      0.00000
     92       9.4365      0.00000
     93       9.4770      0.00000
     94       9.6370      0.00000
     95       9.7210      0.00000
     96       9.8626      0.00000
     97       9.9932      0.00000
     98      10.0772      0.00000
     99      10.5074      0.00000
    100      10.6726      0.00000
    101      10.9421      0.00000
    102      11.0741      0.00000
    103      11.4671      0.00000
    104      11.5530      0.00000
    105      11.8794      0.00000
    106      12.1299      0.00000
    107      12.2758      0.00000
    108      12.5381      0.00000
    109      12.5731      0.00000
    110      12.7044      0.00000
    111      12.8018      0.00000
    112      12.8817      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8260      1.00000
      2      -7.3931      1.00000
      3      -7.2980      1.00000
      4      -6.6590      1.00000
      5      -6.0440      1.00000
      6      -6.0206      1.00000
      7      -5.6318      1.00000
      8      -5.5552      1.00000
      9      -5.4816      1.00000
     10      -5.4561      1.00000
     11      -5.3199      1.00000
     12      -5.2707      1.00000
     13      -4.9767      1.00000
     14      -4.9016      1.00000
     15      -4.8412      1.00000
     16      -4.6863      1.00000
     17      -4.5969      1.00000
     18      -4.5655      1.00000
     19      -4.3697      1.00000
     20      -4.2872      1.00000
     21      -4.1301      1.00000
     22      -4.1131      1.00000
     23      -4.0968      1.00000
     24      -4.0049      1.00000
     25      -3.7990      1.00000
     26      -3.6562      1.00000
     27      -3.5963      1.00000
     28      -3.5302      1.00000
     29      -3.4357      1.00000
     30      -3.3171      1.00000
     31      -3.3046      1.00000
     32      -3.2480      1.00000
     33      -3.1568      1.00000
     34      -3.0056      1.00000
     35      -2.9805      1.00000
     36      -2.9328      1.00000
     37      -2.9036      1.00000
     38      -2.8652      1.00000
     39      -2.7547      1.00000
     40      -2.6120      1.00000
     41      -2.5575      1.00000
     42      -2.4789      1.00000
     43      -2.4473      1.00000
     44      -2.0891      1.00000
     45      -2.0463      1.00000
     46      -1.9869      1.00000
     47      -1.8045      1.00000
     48      -1.7850      1.00000
     49      -1.7104      1.00000
     50      -1.6710      1.00000
     51      -1.5903      1.00000
     52      -1.5351      1.00000
     53      -1.4918      1.00000
     54      -1.4080      1.00000
     55      -1.3891      1.00000
     56      -1.2278      1.00000
     57      -0.8563      1.00000
     58      -0.7761      1.00000
     59      -0.7712      1.00000
     60      -0.6772      1.00000
     61      -0.4857      1.00000
     62      -0.3947      1.00000
     63      -0.1626      1.00000
     64      -0.0787      0.99999
     65       0.0297      0.89441
     66       0.1665      0.00441
     67       0.2213      0.00002
     68       0.5348      0.00000
     69       1.5649      0.00000
     70       2.1197      0.00000
     71       2.1936      0.00000
     72       2.2373      0.00000
     73       3.0389      0.00000
     74       3.0634      0.00000
     75       4.5464      0.00000
     76       4.7493      0.00000
     77       4.8629      0.00000
     78       5.5000      0.00000
     79       6.3918      0.00000
     80       6.8435      0.00000
     81       7.2979      0.00000
     82       7.4752      0.00000
     83       7.5313      0.00000
     84       7.5792      0.00000
     85       7.7820      0.00000
     86       7.9359      0.00000
     87       8.0021      0.00000
     88       8.0280      0.00000
     89       8.3484      0.00000
     90       8.5411      0.00000
     91       9.1440      0.00000
     92       9.4050      0.00000
     93       9.5366      0.00000
     94       9.6621      0.00000
     95       9.7215      0.00000
     96       9.8932      0.00000
     97      10.0096      0.00000
     98      10.0398      0.00000
     99      10.4671      0.00000
    100      10.6487      0.00000
    101      10.9421      0.00000
    102      11.0588      0.00000
    103      11.3849      0.00000
    104      11.6268      0.00000
    105      11.9346      0.00000
    106      12.1626      0.00000
    107      12.3136      0.00000
    108      12.4940      0.00000
    109      12.6883      0.00000
    110      12.7163      0.00000
    111      12.7639      0.00000
    112      12.8577      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8262      1.00000
      2      -7.3947      1.00000
      3      -7.2916      1.00000
      4      -6.6608      1.00000
      5      -6.0541      1.00000
      6      -6.0157      1.00000
      7      -5.6486      1.00000
      8      -5.5692      1.00000
      9      -5.4790      1.00000
     10      -5.4594      1.00000
     11      -5.3301      1.00000
     12      -5.2403      1.00000
     13      -4.9629      1.00000
     14      -4.8972      1.00000
     15      -4.8003      1.00000
     16      -4.6922      1.00000
     17      -4.6006      1.00000
     18      -4.5563      1.00000
     19      -4.3688      1.00000
     20      -4.2111      1.00000
     21      -4.1739      1.00000
     22      -4.1035      1.00000
     23      -4.0839      1.00000
     24      -3.9570      1.00000
     25      -3.9012      1.00000
     26      -3.7271      1.00000
     27      -3.5703      1.00000
     28      -3.5092      1.00000
     29      -3.4311      1.00000
     30      -3.3150      1.00000
     31      -3.3054      1.00000
     32      -3.2451      1.00000
     33      -3.1489      1.00000
     34      -3.0015      1.00000
     35      -2.9837      1.00000
     36      -2.9493      1.00000
     37      -2.9041      1.00000
     38      -2.8750      1.00000
     39      -2.7472      1.00000
     40      -2.6209      1.00000
     41      -2.6062      1.00000
     42      -2.5089      1.00000
     43      -2.4422      1.00000
     44      -2.1554      1.00000
     45      -2.0618      1.00000
     46      -2.0159      1.00000
     47      -1.7953      1.00000
     48      -1.7850      1.00000
     49      -1.7008      1.00000
     50      -1.6850      1.00000
     51      -1.5854      1.00000
     52      -1.5277      1.00000
     53      -1.4033      1.00000
     54      -1.3946      1.00000
     55      -1.3781      1.00000
     56      -0.9906      1.00000
     57      -0.9776      1.00000
     58      -0.8323      1.00000
     59      -0.7678      1.00000
     60      -0.7586      1.00000
     61      -0.4505      1.00000
     62      -0.3194      1.00000
     63      -0.1575      1.00000
     64      -0.1142      1.00000
     65       0.0288      0.89892
     66       0.1703      0.00320
     67       0.2214      0.00001
     68       0.5337      0.00000
     69       1.5999      0.00000
     70       2.0988      0.00000
     71       2.1808      0.00000
     72       2.2083      0.00000
     73       3.0059      0.00000
     74       3.0730      0.00000
     75       4.5576      0.00000
     76       4.6676      0.00000
     77       4.8674      0.00000
     78       5.4725      0.00000
     79       6.4622      0.00000
     80       6.7560      0.00000
     81       7.4231      0.00000
     82       7.4416      0.00000
     83       7.4928      0.00000
     84       7.5326      0.00000
     85       7.7172      0.00000
     86       7.9195      0.00000
     87       8.0092      0.00000
     88       8.0441      0.00000
     89       8.3449      0.00000
     90       8.6916      0.00000
     91       9.1708      0.00000
     92       9.3861      0.00000
     93       9.5700      0.00000
     94       9.7062      0.00000
     95       9.7784      0.00000
     96       9.8053      0.00000
     97       9.9910      0.00000
     98      10.2166      0.00000
     99      10.4982      0.00000
    100      10.6984      0.00000
    101      11.0149      0.00000
    102      11.1656      0.00000
    103      11.4600      0.00000
    104      11.6782      0.00000
    105      11.8850      0.00000
    106      12.1027      0.00000
    107      12.3940      0.00000
    108      12.4312      0.00000
    109      12.6048      0.00000
    110      12.6997      0.00000
    111      12.8303      0.00000
    112      12.8793      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.003
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.603
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.788   0.005  -0.003  -0.007  -0.001  -6.869   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.003   0.003  -6.603   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.771   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.544   0.019  -0.066  -0.182  -0.007  -1.712  -0.013   0.044   0.006   0.004  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.625   0.071  -0.048  -0.210  -0.011  -2.689  -0.045   0.032   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.066   0.071   4.463   0.135  -0.039   0.047  -0.046  -2.921  -0.088   0.028   1.041  -0.174   0.004  -0.380   0.000   0.000
 -0.182  -0.048   0.135   4.576   0.015   0.021   0.032  -0.086  -2.657  -0.008   0.054  -0.021  -0.000  -0.009  -0.278   0.000
 -0.007  -0.210  -0.039   0.015   2.551   0.004   0.027   0.026  -0.011  -1.715  -0.001  -0.001  -0.058  -0.001   0.000   0.003
 -1.712  -0.011   0.047   0.021   0.004   2.471   0.008  -0.032   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.013  -2.689  -0.046   0.032   0.027   0.008   2.641   0.030  -0.021   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.044  -0.045  -2.921  -0.086   0.026  -0.032   0.030   3.157   0.057  -0.018  -0.832   0.083  -0.003   0.418  -0.001   0.000
  0.006   0.032  -0.088  -2.657  -0.011   0.108  -0.021   0.057   2.619   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.004   0.038   0.028  -0.008  -1.715  -0.003   0.095  -0.018   0.006   2.473   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.041   0.054  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.000  -0.278   0.000   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.120   0.034   0.064  -0.117  -0.017  -0.074  -0.020  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.002   0.034   0.005  -0.019  -0.033   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.120  -0.002   0.190  -0.008   0.072  -0.081   0.001  -0.111   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.034  -0.008   0.096   0.028  -0.022  -0.022   0.005  -0.056  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.064   0.005   0.072   0.028   0.111  -0.043  -0.003  -0.045  -0.017  -0.067   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.117  -0.019  -0.081  -0.022  -0.043   0.068   0.011   0.049   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074   0.001  -0.111   0.005  -0.045   0.049  -0.001   0.059  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.013   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.067   0.029   0.001   0.029   0.011   0.034  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.030        -0.167
    CHARGE:  cpu time      0.3955: real time      0.3955
    FORLOC:  cpu time      0.0136: real time      0.0136
    FORNL :  cpu time      2.7319: real time      2.7323
    STRESS:  cpu time      4.4474: real time      4.4479
    FORCOR:  cpu time      0.0702: real time      0.0703
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1040: real time      0.1040
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35535.50851 35456.36446-42201.81203    -0.95718     0.14292    20.12437
  Hartree 37540.82802 37525.75752-36799.29428    -0.24209     0.08471     2.32196
  E(xc)    -562.78549  -563.15319  -568.82495    -0.00610    -0.00667     0.09581
  Local  -75289.44428-75219.06475 76670.79713     0.92728    -0.34363   -16.58364
  n-local    19.29875    19.46740    19.02047    -0.00876    -0.00434    -0.32276
  augment   623.13605   624.82228   665.89642     0.04770     0.05618    -0.16825
  Kinetic  1843.11161  1865.85913  1952.83360     0.26661     0.10233    -5.34959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.22415   -18.82448     9.73903     0.02747     0.03151     0.11791
  in kB     -56.37826   -55.20616    28.56143     0.08056     0.09241     0.34579
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.590E-01 0.268E-01 0.187E+04   -.110E+00 -.480E-01 -.187E+04   0.311E-01 0.156E-01 -.118E+01   0.318E-03 0.351E-03 -.189E-01
   -.666E-01 -.118E-01 0.187E+04   0.110E+00 -.368E-01 -.187E+04   -.257E-01 0.316E-01 -.118E+01   -.330E-03 0.378E-03 -.190E-01
   -.427E-01 -.483E-01 0.187E+04   0.979E-02 0.106E+00 -.187E+04   0.208E-01 -.350E-01 -.124E+01   0.174E-04 -.551E-03 -.192E-01
   0.262E-01 0.110E-01 0.187E+04   -.926E-02 -.209E-01 -.187E+04   -.811E-02 0.696E-02 -.232E+01   0.474E-06 -.171E-03 -.195E-01
   0.329E-02 0.184E+01 0.116E+03   -.154E-01 -.222E+01 -.116E+03   0.146E-01 0.386E+00 0.937E+00   0.151E-03 -.304E-03 -.201E-01
   -.112E+00 -.440E+00 0.117E+03   0.123E+00 0.426E+00 -.117E+03   -.623E-02 0.284E-01 0.101E+01   -.170E-03 0.760E-04 -.204E-01
   -.196E+01 -.738E+00 0.117E+03   0.225E+01 0.935E+00 -.116E+03   -.296E+00 -.210E+00 0.824E+00   0.345E-03 0.417E-04 -.201E-01
   0.196E+01 -.696E+00 0.116E+03   -.229E+01 0.889E+00 -.116E+03   0.321E+00 -.204E+00 0.904E+00   -.325E-03 0.200E-03 -.200E-01
   -.689E+01 0.469E+00 -.148E+04   0.705E+01 -.461E+00 0.149E+04   -.145E+00 -.365E-02 -.232E+01   0.215E-02 0.151E-03 0.508E-02
   0.203E+01 -.132E+01 -.160E+04   -.218E+01 0.124E+01 0.160E+04   0.136E+00 0.809E-01 0.681E+00   -.276E-02 -.126E-03 -.670E-03
   -.104E+01 0.185E+01 -.160E+04   0.953E+00 -.187E+01 0.160E+04   0.705E-01 0.256E-01 0.998E+00   -.123E-02 -.481E-03 -.167E-02
   0.171E+01 -.701E+00 -.161E+04   -.166E+01 0.830E+00 0.160E+04   -.741E-01 -.126E+00 0.100E+01   -.183E-02 0.110E-02 -.799E-03
   0.481E+02 -.501E+00 -.139E+04   -.872E+02 0.863E+00 0.140E+04   0.392E+02 -.360E+00 -.101E+02   0.908E-03 -.428E-03 0.568E-02
   -.755E+02 0.575E+00 -.250E+03   0.830E+02 -.634E+00 0.253E+03   -.750E+01 0.582E-01 -.302E+01   -.430E-03 -.126E-04 0.614E-03
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.305E+00 0.152E+02   -.142E-13 0.822E-14 -.796E-12   0.317E+02 -.305E+00 -.150E+02   -.318E-02 0.229E-03 -.149E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019490     -0.005205     -0.945385
      4.15779      0.80017      8.00000         0.016897     -0.016584     -0.936000
      2.77186      3.20067      8.00000        -0.012145      0.021822     -0.989509
      5.54372      3.20067      8.00000         0.008773     -0.003040     -1.575364
      5.54372      1.60033     10.26321         0.002621      0.002184      1.171766
      2.77186      1.60033     10.26321         0.004533      0.014629      1.000544
      6.92965      4.00083     10.26321         0.001564     -0.011933      1.140029
      4.15779      4.00083     10.26321        -0.008599     -0.010938      1.164518
      0.00095      0.00053     12.73675         0.023292      0.004257     -0.005078
      5.54465      4.80050     12.66178        -0.019316     -0.006720     -0.001101
      1.38752      2.40175     12.66607        -0.021488      0.006408      0.000137
      4.16280      2.40274     12.66825        -0.024918      0.003587     -0.004137
      5.40683      0.00608     14.72122         0.078665      0.002575      0.020353
      3.55337      4.79986     15.06493        -0.030390     -0.001041     -0.040773
 -----------------------------------------------------------------------------------
    total drift:                                0.000621     -0.000011     -0.000262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26489718 eV

  energy  without entropy=      -80.23973222  energy(sigma->0) =      -80.25231470
 d Force = 0.5904940E-05[ 0.421E-05, 0.760E-05]  d Energy = 0.6401890E-05-0.497E-06
 d Force =-0.3356833E+00[-0.336E+00,-0.336E+00]  d Ewald  =-0.3356833E+00 0.288E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0601: real time      3.0603


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3125: real time      0.3126
    FEWALD:  cpu time      0.0115: real time      0.0115
    ORTHCH:  cpu time      0.3382: real time      0.3382
     LOOP+:  cpu time     36.6293: real time     36.6367


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9069: real time      2.9071
     EDDAV:  cpu time      2.3051: real time      2.3056
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3311: real time      0.3311
    MIXING:  cpu time      0.1013: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time      5.7552: real time      5.7560

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1017794E-03  (-0.1525917E-02)
 number of electron     127.0000010 magnetization       1.1484299
 augmentation part       37.9337478 magnetization       0.5956925

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031200 electrons x Angstroem
 Tr[quadrupol]      -639.986973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000161 eV
 added-field ion interaction         -0.390789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26064E-02    rms(broyden)= 0.26019E-02
  rms(prec ) = 0.26812E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73171670
  Ewald energy   TEWEN  =     28791.24438304
  -Hartree energ DENC   =    -38268.25250640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98038832
  PAW double counting   =     11047.43812137   -10741.22423539
  entropy T*S    EENTRO =        -0.02515565
  eigenvalues    EBANDS =      -441.37568366
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26499883 eV

  energy without entropy =      -80.23984318  energy(sigma->0) =      -80.25242100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9056: real time      2.9062
     EDDAV:  cpu time      2.4206: real time      2.4209
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.8746: real time      5.8756

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.2116281E-04  (-0.2660859E-04)
 number of electron     127.0000010 magnetization       1.1484380
 augmentation part       37.9341070 magnetization       0.5961326

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031405 electrons x Angstroem
 Tr[quadrupol]      -639.986188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000163 eV
 added-field ion interaction         -0.393347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13938E-02    rms(broyden)= 0.13931E-02
  rms(prec ) = 0.15089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  0.8176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72915606
  Ewald energy   TEWEN  =     28791.24438304
  -Hartree energ DENC   =    -38268.25623171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98208475
  PAW double counting   =     11047.64549712   -10741.43278253
  entropy T*S    EENTRO =        -0.02516343
  eigenvalues    EBANDS =      -441.36993613
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26501999 eV

  energy without entropy =      -80.23985656  energy(sigma->0) =      -80.25243828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.9054: real time      2.9058
     EDDAV:  cpu time      2.3747: real time      2.3750
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3336
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      5.8275: real time      5.8284

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.8448478E-06  (-0.1164373E-05)
 number of electron     127.0000010 magnetization       1.1484573
 augmentation part       37.9339513 magnetization       0.5959158

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030944 electrons x Angstroem
 Tr[quadrupol]      -639.986772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000159 eV
 added-field ion interaction         -0.387574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15998E-02    rms(broyden)= 0.15998E-02
  rms(prec ) = 0.20149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.9647  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73493361
  Ewald energy   TEWEN  =     28791.24438304
  -Hartree energ DENC   =    -38268.26474709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98181131
  PAW double counting   =     11047.79092527   -10741.57833007
  entropy T*S    EENTRO =        -0.02518816
  eigenvalues    EBANDS =      -441.36678158
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26502084 eV

  energy without entropy =      -80.23983267  energy(sigma->0) =      -80.25242676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0890
    SETDIJ:  cpu time      2.9063: real time      2.9072
     EDDAV:  cpu time      2.1637: real time      2.1640
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3340: real time      0.3340
    MIXING:  cpu time      0.1044: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      5.5982: real time      5.5994

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2008521E-05  (-0.5605375E-06)
 number of electron     127.0000010 magnetization       1.1485201
 augmentation part       37.9338105 magnetization       0.5960070

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031403 electrons x Angstroem
 Tr[quadrupol]      -639.986806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000163 eV
 added-field ion interaction         -0.393325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94890E-03    rms(broyden)= 0.94888E-03
  rms(prec ) = 0.11763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  1.5262  0.6813  0.2048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72917847
  Ewald energy   TEWEN  =     28791.24438304
  -Hartree energ DENC   =    -38268.27238118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98186653
  PAW double counting   =     11047.83871543   -10741.62624122
  entropy T*S    EENTRO =        -0.02514677
  eigenvalues    EBANDS =      -441.35336597
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26501883 eV

  energy without entropy =      -80.23987206  energy(sigma->0) =      -80.25244544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1111
    SETDIJ:  cpu time      2.9077: real time      2.9081
     EDDAV:  cpu time      2.2360: real time      2.2364
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3546: real time      0.3546
    MIXING:  cpu time      0.1050: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.7150: real time      5.7159

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1169676E-05  (-0.2947226E-06)
 number of electron     127.0000010 magnetization       1.1485357
 augmentation part       37.9338866 magnetization       0.5961885

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031204 electrons x Angstroem
 Tr[quadrupol]      -639.986712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000161 eV
 added-field ion interaction         -0.390833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57041E-03    rms(broyden)= 0.57039E-03
  rms(prec ) = 0.63686E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9497
  2.2926  0.8336  0.4843  0.1884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73167261
  Ewald energy   TEWEN  =     28791.24438304
  -Hartree energ DENC   =    -38268.26947314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98203623
  PAW double counting   =     11047.96366266   -10741.75191325
  entropy T*S    EENTRO =        -0.02516943
  eigenvalues    EBANDS =      -441.35818921
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26501766 eV

  energy without entropy =      -80.23984823  energy(sigma->0) =      -80.25243294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1213: real time      0.1213
    SETDIJ:  cpu time      2.9091: real time      2.9096
     EDDAV:  cpu time      1.8506: real time      1.8509
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8818: real time      4.8826

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3599125E-06  (-0.1094928E-06)
 number of electron     127.0000010 magnetization       1.1485357
 augmentation part       37.9338866 magnetization       0.5961885

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031287 electrons x Angstroem
 Tr[quadrupol]      -639.986666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.391873 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73063108
  Ewald energy   TEWEN  =     28791.24438304
  -Hartree energ DENC   =    -38268.26999560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98208776
  PAW double counting   =     11048.02500562   -10741.81357065
  entropy T*S    EENTRO =        -0.02516173
  eigenvalues    EBANDS =      -441.35637038
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26501802 eV

  energy without entropy =      -80.23985629  energy(sigma->0) =      -80.25243715


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7334       2 -73.7340       3 -73.7382       4 -73.7608       5 -74.1159
       6 -73.9367       7 -74.1119       8 -74.1106       9 -74.6268      10 -73.6263
      11 -73.6200      12 -73.6163      13 -75.1997      14 -38.9702
 
 
 
 E-fermi :   0.0740     XC(G=0):  -5.6272     alpha+bet : -5.6942

 val. band max:        0.0513415427   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0767354207   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0253938781
 Fermi energy:         0.0740168231

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8456      1.00000
      2      -9.1652      1.00000
      3      -7.5806      1.00000
      4      -7.0662      1.00000
      5      -6.8027      1.00000
      6      -6.5825      1.00000
      7      -6.5681      1.00000
      8      -6.4895      1.00000
      9      -6.3472      1.00000
     10      -6.3441      1.00000
     11      -6.2942      1.00000
     12      -5.9073      1.00000
     13      -5.9032      1.00000
     14      -5.8372      1.00000
     15      -5.7649      1.00000
     16      -5.7503      1.00000
     17      -5.6666      1.00000
     18      -4.6444      1.00000
     19      -4.5362      1.00000
     20      -4.1232      1.00000
     21      -3.9980      1.00000
     22      -3.9601      1.00000
     23      -3.8909      1.00000
     24      -3.7624      1.00000
     25      -3.6306      1.00000
     26      -3.6294      1.00000
     27      -3.5228      1.00000
     28      -3.3147      1.00000
     29      -3.3106      1.00000
     30      -3.1875      1.00000
     31      -3.1858      1.00000
     32      -2.9735      1.00000
     33      -2.9173      1.00000
     34      -2.8570      1.00000
     35      -2.8405      1.00000
     36      -2.4146      1.00000
     37      -2.2526      1.00000
     38      -2.2137      1.00000
     39      -1.9034      1.00000
     40      -1.5472      1.00000
     41      -1.4381      1.00000
     42      -1.3995      1.00000
     43      -1.3975      1.00000
     44      -1.3504      1.00000
     45      -1.3332      1.00000
     46      -1.3073      1.00000
     47      -0.9293      1.00000
     48      -0.7614      1.00000
     49      -0.6797      1.00000
     50      -0.6149      1.00000
     51      -0.3673      1.00000
     52      -0.3326      1.00000
     53      -0.2553      1.00000
     54      -0.1995      1.00000
     55      -0.1931      1.00000
     56      -0.1053      1.00000
     57      -0.1019      1.00000
     58       0.0451      0.79362
     59       0.0767      0.46935
     60       0.0774      0.46174
     61       0.2154      0.00003
     62       0.2664      0.00000
     63       0.2704      0.00000
     64       0.3916      0.00000
     65       0.3920      0.00000
     66       0.3926      0.00000
     67       0.4813      0.00000
     68       0.9881      0.00000
     69       1.1492      0.00000
     70       1.2814      0.00000
     71       1.6250      0.00000
     72       2.7209      0.00000
     73       2.7574      0.00000
     74       2.7836      0.00000
     75       2.7924      0.00000
     76       2.8176      0.00000
     77       2.8589      0.00000
     78       5.2360      0.00000
     79       5.6445      0.00000
     80       5.8536      0.00000
     81       5.8859      0.00000
     82       5.9484      0.00000
     83       6.0745      0.00000
     84       6.1087      0.00000
     85       6.3935      0.00000
     86       6.4412      0.00000
     87       6.8077      0.00000
     88       6.8586      0.00000
     89       7.7406      0.00000
     90       7.9401      0.00000
     91       8.5296      0.00000
     92       9.1785      0.00000
     93       9.4379      0.00000
     94       9.8203      0.00000
     95      10.1614      0.00000
     96      10.6164      0.00000
     97      10.7828      0.00000
     98      10.9001      0.00000
     99      11.0294      0.00000
    100      11.0455      0.00000
    101      11.0901      0.00000
    102      11.1401      0.00000
    103      11.2302      0.00000
    104      11.5047      0.00000
    105      11.9622      0.00000
    106      12.0275      0.00000
    107      12.0898      0.00000
    108      12.2085      0.00000
    109      12.4157      0.00000
    110      12.4499      0.00000
    111      12.5231      0.00000
    112      12.7341      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8442      1.00000
      2      -7.4100      1.00000
      3      -7.3146      1.00000
      4      -6.6921      1.00000
      5      -6.0731      1.00000
      6      -6.0115      1.00000
      7      -5.7062      1.00000
      8      -5.6404      1.00000
      9      -5.5203      1.00000
     10      -5.5148      1.00000
     11      -5.3606      1.00000
     12      -5.3236      1.00000
     13      -5.0463      1.00000
     14      -5.0069      1.00000
     15      -4.8120      1.00000
     16      -4.7115      1.00000
     17      -4.6380      1.00000
     18      -4.6176      1.00000
     19      -4.3886      1.00000
     20      -4.2981      1.00000
     21      -4.2192      1.00000
     22      -4.1710      1.00000
     23      -4.1411      1.00000
     24      -4.1057      1.00000
     25      -3.9419      1.00000
     26      -3.7117      1.00000
     27      -3.6129      1.00000
     28      -3.5869      1.00000
     29      -3.4874      1.00000
     30      -3.3697      1.00000
     31      -3.3343      1.00000
     32      -3.3000      1.00000
     33      -3.1820      1.00000
     34      -3.0502      1.00000
     35      -3.0184      1.00000
     36      -2.9729      1.00000
     37      -2.9395      1.00000
     38      -2.9095      1.00000
     39      -2.8267      1.00000
     40      -2.6559      1.00000
     41      -2.6185      1.00000
     42      -2.5227      1.00000
     43      -2.4252      1.00000
     44      -2.1777      1.00000
     45      -2.1555      1.00000
     46      -2.0742      1.00000
     47      -1.8477      1.00000
     48      -1.8372      1.00000
     49      -1.7472      1.00000
     50      -1.7299      1.00000
     51      -1.6282      1.00000
     52      -1.5834      1.00000
     53      -1.5386      1.00000
     54      -1.4577      1.00000
     55      -1.4455      1.00000
     56      -1.2922      1.00000
     57      -0.9113      1.00000
     58      -0.8752      1.00000
     59      -0.8192      1.00000
     60      -0.7345      1.00000
     61      -0.5308      1.00000
     62      -0.4647      1.00000
     63      -0.2106      1.00000
     64      -0.1310      1.00000
     65      -0.0410      0.99943
     66       0.0403      0.82991
     67       0.1262      0.06984
     68       0.4886      0.00000
     69       1.5154      0.00000
     70       2.0471      0.00000
     71       2.1320      0.00000
     72       2.1888      0.00000
     73       3.0136      0.00000
     74       3.0280      0.00000
     75       4.5632      0.00000
     76       4.6956      0.00000
     77       4.8270      0.00000
     78       5.4459      0.00000
     79       6.3657      0.00000
     80       6.8252      0.00000
     81       7.2713      0.00000
     82       7.4255      0.00000
     83       7.5030      0.00000
     84       7.5625      0.00000
     85       7.7639      0.00000
     86       7.8644      0.00000
     87       7.9862      0.00000
     88       8.0107      0.00000
     89       8.2908      0.00000
     90       8.5766      0.00000
     91       9.1663      0.00000
     92       9.4125      0.00000
     93       9.4594      0.00000
     94       9.6147      0.00000
     95       9.6989      0.00000
     96       9.8397      0.00000
     97       9.9713      0.00000
     98      10.0599      0.00000
     99      10.4943      0.00000
    100      10.6413      0.00000
    101      10.9116      0.00000
    102      11.0398      0.00000
    103      11.4487      0.00000
    104      11.5335      0.00000
    105      11.8571      0.00000
    106      12.1045      0.00000
    107      12.2494      0.00000
    108      12.5176      0.00000
    109      12.5529      0.00000
    110      12.6827      0.00000
    111      12.7750      0.00000
    112      12.8601      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8442      1.00000
      2      -7.4134      1.00000
      3      -7.3203      1.00000
      4      -6.6731      1.00000
      5      -6.0640      1.00000
      6      -6.0469      1.00000
      7      -5.6852      1.00000
      8      -5.6166      1.00000
      9      -5.5206      1.00000
     10      -5.5014      1.00000
     11      -5.3657      1.00000
     12      -5.3173      1.00000
     13      -5.0554      1.00000
     14      -5.0068      1.00000
     15      -4.8995      1.00000
     16      -4.7291      1.00000
     17      -4.6341      1.00000
     18      -4.6038      1.00000
     19      -4.4230      1.00000
     20      -4.3164      1.00000
     21      -4.2045      1.00000
     22      -4.1704      1.00000
     23      -4.1283      1.00000
     24      -4.0872      1.00000
     25      -3.8596      1.00000
     26      -3.7035      1.00000
     27      -3.6243      1.00000
     28      -3.5843      1.00000
     29      -3.4724      1.00000
     30      -3.3666      1.00000
     31      -3.3380      1.00000
     32      -3.3036      1.00000
     33      -3.1833      1.00000
     34      -3.0470      1.00000
     35      -3.0153      1.00000
     36      -2.9754      1.00000
     37      -2.9407      1.00000
     38      -2.9013      1.00000
     39      -2.8035      1.00000
     40      -2.6583      1.00000
     41      -2.6212      1.00000
     42      -2.5264      1.00000
     43      -2.5088      1.00000
     44      -2.1739      1.00000
     45      -2.1554      1.00000
     46      -2.0640      1.00000
     47      -1.8505      1.00000
     48      -1.8290      1.00000
     49      -1.7418      1.00000
     50      -1.7289      1.00000
     51      -1.6283      1.00000
     52      -1.5897      1.00000
     53      -1.5251      1.00000
     54      -1.4589      1.00000
     55      -1.4556      1.00000
     56      -1.2890      1.00000
     57      -0.9138      1.00000
     58      -0.8627      1.00000
     59      -0.8196      1.00000
     60      -0.7359      1.00000
     61      -0.5335      1.00000
     62      -0.4561      1.00000
     63      -0.2144      1.00000
     64      -0.1356      1.00000
     65      -0.0407      0.99941
     66       0.0402      0.83038
     67       0.1319      0.05075
     68       0.4818      0.00000
     69       1.5139      0.00000
     70       2.0467      0.00000
     71       2.1313      0.00000
     72       2.1851      0.00000
     73       3.0146      0.00000
     74       3.0276      0.00000
     75       4.5233      0.00000
     76       4.7179      0.00000
     77       4.8258      0.00000
     78       5.4692      0.00000
     79       6.3775      0.00000
     80       6.8241      0.00000
     81       7.2733      0.00000
     82       7.4380      0.00000
     83       7.4967      0.00000
     84       7.5645      0.00000
     85       7.7522      0.00000
     86       7.8949      0.00000
     87       7.9819      0.00000
     88       8.0045      0.00000
     89       8.3226      0.00000
     90       8.5167      0.00000
     91       9.1226      0.00000
     92       9.3811      0.00000
     93       9.5149      0.00000
     94       9.6387      0.00000
     95       9.6994      0.00000
     96       9.8722      0.00000
     97       9.9880      0.00000
     98      10.0222      0.00000
     99      10.4524      0.00000
    100      10.6226      0.00000
    101      10.9159      0.00000
    102      11.0198      0.00000
    103      11.3620      0.00000
    104      11.6059      0.00000
    105      11.9152      0.00000
    106      12.1376      0.00000
    107      12.2910      0.00000
    108      12.4737      0.00000
    109      12.6656      0.00000
    110      12.6962      0.00000
    111      12.7370      0.00000
    112      12.8343      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8444      1.00000
      2      -7.4145      1.00000
      3      -7.3138      1.00000
      4      -6.6755      1.00000
      5      -6.0731      1.00000
      6      -6.0412      1.00000
      7      -5.6980      1.00000
      8      -5.6322      1.00000
      9      -5.5205      1.00000
     10      -5.5024      1.00000
     11      -5.3753      1.00000
     12      -5.2874      1.00000
     13      -5.0480      1.00000
     14      -5.0016      1.00000
     15      -4.8569      1.00000
     16      -4.7340      1.00000
     17      -4.6409      1.00000
     18      -4.5941      1.00000
     19      -4.4127      1.00000
     20      -4.2608      1.00000
     21      -4.2306      1.00000
     22      -4.1711      1.00000
     23      -4.1204      1.00000
     24      -4.0238      1.00000
     25      -3.9539      1.00000
     26      -3.7846      1.00000
     27      -3.5983      1.00000
     28      -3.5656      1.00000
     29      -3.4662      1.00000
     30      -3.3673      1.00000
     31      -3.3341      1.00000
     32      -3.2996      1.00000
     33      -3.1755      1.00000
     34      -3.0444      1.00000
     35      -3.0228      1.00000
     36      -2.9916      1.00000
     37      -2.9412      1.00000
     38      -2.9101      1.00000
     39      -2.7966      1.00000
     40      -2.6564      1.00000
     41      -2.6526      1.00000
     42      -2.5595      1.00000
     43      -2.5217      1.00000
     44      -2.2138      1.00000
     45      -2.1639      1.00000
     46      -2.1404      1.00000
     47      -1.8477      1.00000
     48      -1.8188      1.00000
     49      -1.7526      1.00000
     50      -1.7264      1.00000
     51      -1.6223      1.00000
     52      -1.5835      1.00000
     53      -1.4564      1.00000
     54      -1.4555      1.00000
     55      -1.4149      1.00000
     56      -1.0544      1.00000
     57      -1.0384      1.00000
     58      -0.8971      1.00000
     59      -0.8416      1.00000
     60      -0.8125      1.00000
     61      -0.5029      1.00000
     62      -0.3690      1.00000
     63      -0.2122      1.00000
     64      -0.1728      1.00000
     65      -0.0421      0.99949
     66       0.0513      0.73935
     67       0.1308      0.05411
     68       0.4805      0.00000
     69       1.5502      0.00000
     70       2.0376      0.00000
     71       2.1180      0.00000
     72       2.1486      0.00000
     73       2.9835      0.00000
     74       3.0358      0.00000
     75       4.5309      0.00000
     76       4.6443      0.00000
     77       4.8293      0.00000
     78       5.4378      0.00000
     79       6.4465      0.00000
     80       6.7386      0.00000
     81       7.3983      0.00000
     82       7.4240      0.00000
     83       7.4561      0.00000
     84       7.4978      0.00000
     85       7.6903      0.00000
     86       7.8785      0.00000
     87       7.9899      0.00000
     88       8.0198      0.00000
     89       8.3189      0.00000
     90       8.6635      0.00000
     91       9.1482      0.00000
     92       9.3628      0.00000
     93       9.5486      0.00000
     94       9.6836      0.00000
     95       9.7573      0.00000
     96       9.7800      0.00000
     97       9.9713      0.00000
     98      10.2005      0.00000
     99      10.4825      0.00000
    100      10.6759      0.00000
    101      10.9753      0.00000
    102      11.1289      0.00000
    103      11.4448      0.00000
    104      11.6609      0.00000
    105      11.8654      0.00000
    106      12.0779      0.00000
    107      12.3734      0.00000
    108      12.4073      0.00000
    109      12.5846      0.00000
    110      12.6777      0.00000
    111      12.8028      0.00000
    112      12.8577      0.00000
 Fermi energy:         0.0740168231

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8330      1.00000
      2      -9.1489      1.00000
      3      -7.5735      1.00000
      4      -7.0207      1.00000
      5      -6.7714      1.00000
      6      -6.5015      1.00000
      7      -6.4778      1.00000
      8      -6.4209      1.00000
      9      -6.3142      1.00000
     10      -6.3115      1.00000
     11      -6.2571      1.00000
     12      -5.8895      1.00000
     13      -5.8858      1.00000
     14      -5.8199      1.00000
     15      -5.7077      1.00000
     16      -5.6926      1.00000
     17      -5.6090      1.00000
     18      -4.6204      1.00000
     19      -4.5158      1.00000
     20      -4.0990      1.00000
     21      -3.9481      1.00000
     22      -3.8975      1.00000
     23      -3.8229      1.00000
     24      -3.6876      1.00000
     25      -3.5073      1.00000
     26      -3.5064      1.00000
     27      -3.4597      1.00000
     28      -3.2613      1.00000
     29      -3.2552      1.00000
     30      -3.1618      1.00000
     31      -3.1601      1.00000
     32      -2.9491      1.00000
     33      -2.8504      1.00000
     34      -2.7872      1.00000
     35      -2.7847      1.00000
     36      -2.3786      1.00000
     37      -2.2293      1.00000
     38      -2.1887      1.00000
     39      -1.8324      1.00000
     40      -1.5157      1.00000
     41      -1.3917      1.00000
     42      -1.3291      1.00000
     43      -1.3270      1.00000
     44      -1.3115      1.00000
     45      -1.2710      1.00000
     46      -1.2335      1.00000
     47      -0.8857      1.00000
     48      -0.7302      1.00000
     49      -0.6506      1.00000
     50      -0.5685      1.00000
     51      -0.2985      1.00000
     52      -0.2672      1.00000
     53      -0.2009      1.00000
     54      -0.1507      1.00000
     55      -0.1441      1.00000
     56      -0.0401      0.99938
     57      -0.0375      0.99919
     58       0.2032      0.00013
     59       0.2160      0.00003
     60       0.2189      0.00002
     61       0.2650      0.00000
     62       0.3007      0.00000
     63       0.3047      0.00000
     64       0.4360      0.00000
     65       0.4725      0.00000
     66       0.4755      0.00000
     67       0.5035      0.00000
     68       1.0061      0.00000
     69       1.1566      0.00000
     70       1.2916      0.00000
     71       1.6411      0.00000
     72       2.7547      0.00000
     73       2.7998      0.00000
     74       2.8176      0.00000
     75       2.8366      0.00000
     76       2.8745      0.00000
     77       2.8999      0.00000
     78       5.2744      0.00000
     79       5.6746      0.00000
     80       5.8790      0.00000
     81       5.9144      0.00000
     82       6.0092      0.00000
     83       6.1035      0.00000
     84       6.1337      0.00000
     85       6.4785      0.00000
     86       6.5114      0.00000
     87       6.8611      0.00000
     88       6.9093      0.00000
     89       7.7792      0.00000
     90       8.0034      0.00000
     91       8.5884      0.00000
     92       9.1950      0.00000
     93       9.4506      0.00000
     94       9.8369      0.00000
     95      10.1904      0.00000
     96      10.6377      0.00000
     97      10.8114      0.00000
     98      10.9338      0.00000
     99      11.0491      0.00000
    100      11.0593      0.00000
    101      11.1060      0.00000
    102      11.1517      0.00000
    103      11.2783      0.00000
    104      11.5220      0.00000
    105      12.0034      0.00000
    106      12.0792      0.00000
    107      12.1398      0.00000
    108      12.2803      0.00000
    109      12.4819      0.00000
    110      12.5210      0.00000
    111      12.6029      0.00000
    112      12.8117      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8316      1.00000
      2      -7.3904      1.00000
      3      -7.2922      1.00000
      4      -6.6804      1.00000
      5      -6.0528      1.00000
      6      -5.9866      1.00000
      7      -5.6571      1.00000
      8      -5.5736      1.00000
      9      -5.4826      1.00000
     10      -5.4693      1.00000
     11      -5.3157      1.00000
     12      -5.2772      1.00000
     13      -4.9605      1.00000
     14      -4.9016      1.00000
     15      -4.7568      1.00000
     16      -4.6681      1.00000
     17      -4.5982      1.00000
     18      -4.5793      1.00000
     19      -4.3527      1.00000
     20      -4.2694      1.00000
     21      -4.1472      1.00000
     22      -4.1115      1.00000
     23      -4.0800      1.00000
     24      -4.0526      1.00000
     25      -3.8760      1.00000
     26      -3.6596      1.00000
     27      -3.5819      1.00000
     28      -3.5376      1.00000
     29      -3.4482      1.00000
     30      -3.3206      1.00000
     31      -3.3042      1.00000
     32      -3.2478      1.00000
     33      -3.1547      1.00000
     34      -3.0084      1.00000
     35      -2.9833      1.00000
     36      -2.9306      1.00000
     37      -2.9031      1.00000
     38      -2.8739      1.00000
     39      -2.7783      1.00000
     40      -2.6114      1.00000
     41      -2.5504      1.00000
     42      -2.4438      1.00000
     43      -2.3957      1.00000
     44      -2.0961      1.00000
     45      -2.0466      1.00000
     46      -1.9930      1.00000
     47      -1.8097      1.00000
     48      -1.7868      1.00000
     49      -1.7125      1.00000
     50      -1.6745      1.00000
     51      -1.5895      1.00000
     52      -1.5281      1.00000
     53      -1.5053      1.00000
     54      -1.4069      1.00000
     55      -1.3807      1.00000
     56      -1.2309      1.00000
     57      -0.8539      1.00000
     58      -0.7865      1.00000
     59      -0.7728      1.00000
     60      -0.6744      1.00000
     61      -0.4842      1.00000
     62      -0.4017      1.00000
     63      -0.1574      1.00000
     64      -0.0759      0.99999
     65       0.0293      0.89703
     66       0.1644      0.00530
     67       0.2177      0.00002
     68       0.5434      0.00000
     69       1.5657      0.00000
     70       2.1199      0.00000
     71       2.1949      0.00000
     72       2.2411      0.00000
     73       3.0410      0.00000
     74       3.0610      0.00000
     75       4.5854      0.00000
     76       4.7271      0.00000
     77       4.8645      0.00000
     78       5.4807      0.00000
     79       6.3850      0.00000
     80       6.8639      0.00000
     81       7.3120      0.00000
     82       7.4645      0.00000
     83       7.5371      0.00000
     84       7.5939      0.00000
     85       7.8500      0.00000
     86       7.9664      0.00000
     87       8.0147      0.00000
     88       8.0410      0.00000
     89       8.3192      0.00000
     90       8.6146      0.00000
     91       9.2037      0.00000
     92       9.4540      0.00000
     93       9.4849      0.00000
     94       9.6634      0.00000
     95       9.7350      0.00000
     96       9.8876      0.00000
     97      10.0263      0.00000
     98      10.0984      0.00000
     99      10.5181      0.00000
    100      10.6926      0.00000
    101      11.0051      0.00000
    102      11.1406      0.00000
    103      11.4798      0.00000
    104      11.5651      0.00000
    105      11.9039      0.00000
    106      12.1453      0.00000
    107      12.2920      0.00000
    108      12.5620      0.00000
    109      12.5988      0.00000
    110      12.7329      0.00000
    111      12.8215      0.00000
    112      12.8939      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8316      1.00000
      2      -7.3935      1.00000
      3      -7.2980      1.00000
      4      -6.6617      1.00000
      5      -6.0442      1.00000
      6      -6.0208      1.00000
      7      -5.6319      1.00000
      8      -5.5551      1.00000
      9      -5.4820      1.00000
     10      -5.4562      1.00000
     11      -5.3199      1.00000
     12      -5.2708      1.00000
     13      -4.9767      1.00000
     14      -4.9015      1.00000
     15      -4.8414      1.00000
     16      -4.6863      1.00000
     17      -4.5968      1.00000
     18      -4.5656      1.00000
     19      -4.3703      1.00000
     20      -4.2874      1.00000
     21      -4.1303      1.00000
     22      -4.1130      1.00000
     23      -4.0968      1.00000
     24      -4.0052      1.00000
     25      -3.7995      1.00000
     26      -3.6567      1.00000
     27      -3.5974      1.00000
     28      -3.5301      1.00000
     29      -3.4363      1.00000
     30      -3.3171      1.00000
     31      -3.3051      1.00000
     32      -3.2484      1.00000
     33      -3.1570      1.00000
     34      -3.0057      1.00000
     35      -2.9805      1.00000
     36      -2.9331      1.00000
     37      -2.9037      1.00000
     38      -2.8651      1.00000
     39      -2.7545      1.00000
     40      -2.6122      1.00000
     41      -2.5579      1.00000
     42      -2.4786      1.00000
     43      -2.4472      1.00000
     44      -2.0891      1.00000
     45      -2.0465      1.00000
     46      -1.9869      1.00000
     47      -1.8045      1.00000
     48      -1.7851      1.00000
     49      -1.7099      1.00000
     50      -1.6710      1.00000
     51      -1.5903      1.00000
     52      -1.5350      1.00000
     53      -1.4920      1.00000
     54      -1.4083      1.00000
     55      -1.3890      1.00000
     56      -1.2277      1.00000
     57      -0.8561      1.00000
     58      -0.7761      1.00000
     59      -0.7710      1.00000
     60      -0.6770      1.00000
     61      -0.4857      1.00000
     62      -0.3948      1.00000
     63      -0.1627      1.00000
     64      -0.0787      0.99999
     65       0.0297      0.89495
     66       0.1667      0.00436
     67       0.2216      0.00001
     68       0.5351      0.00000
     69       1.5649      0.00000
     70       2.1199      0.00000
     71       2.1936      0.00000
     72       2.2377      0.00000
     73       3.0389      0.00000
     74       3.0635      0.00000
     75       4.5466      0.00000
     76       4.7499      0.00000
     77       4.8628      0.00000
     78       5.5015      0.00000
     79       6.4000      0.00000
     80       6.8610      0.00000
     81       7.3134      0.00000
     82       7.4769      0.00000
     83       7.5314      0.00000
     84       7.5963      0.00000
     85       7.8435      0.00000
     86       7.9970      0.00000
     87       8.0105      0.00000
     88       8.0323      0.00000
     89       8.3497      0.00000
     90       8.5506      0.00000
     91       9.1553      0.00000
     92       9.4244      0.00000
     93       9.5503      0.00000
     94       9.6818      0.00000
     95       9.7455      0.00000
     96       9.9189      0.00000
     97      10.0407      0.00000
     98      10.0558      0.00000
     99      10.4791      0.00000
    100      10.6631      0.00000
    101      11.0052      0.00000
    102      11.1277      0.00000
    103      11.4041      0.00000
    104      11.6424      0.00000
    105      11.9504      0.00000
    106      12.1767      0.00000
    107      12.3314      0.00000
    108      12.5163      0.00000
    109      12.7177      0.00000
    110      12.7442      0.00000
    111      12.7874      0.00000
    112      12.8652      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8318      1.00000
      2      -7.3949      1.00000
      3      -7.2918      1.00000
      4      -6.6636      1.00000
      5      -6.0541      1.00000
      6      -6.0161      1.00000
      7      -5.6486      1.00000
      8      -5.5693      1.00000
      9      -5.4791      1.00000
     10      -5.4596      1.00000
     11      -5.3302      1.00000
     12      -5.2407      1.00000
     13      -4.9628      1.00000
     14      -4.8972      1.00000
     15      -4.8005      1.00000
     16      -4.6923      1.00000
     17      -4.6007      1.00000
     18      -4.5566      1.00000
     19      -4.3690      1.00000
     20      -4.2112      1.00000
     21      -4.1743      1.00000
     22      -4.1034      1.00000
     23      -4.0841      1.00000
     24      -3.9572      1.00000
     25      -3.9014      1.00000
     26      -3.7273      1.00000
     27      -3.5706      1.00000
     28      -3.5092      1.00000
     29      -3.4322      1.00000
     30      -3.3153      1.00000
     31      -3.3056      1.00000
     32      -3.2455      1.00000
     33      -3.1492      1.00000
     34      -3.0017      1.00000
     35      -2.9840      1.00000
     36      -2.9495      1.00000
     37      -2.9043      1.00000
     38      -2.8749      1.00000
     39      -2.7473      1.00000
     40      -2.6210      1.00000
     41      -2.6063      1.00000
     42      -2.5086      1.00000
     43      -2.4423      1.00000
     44      -2.1556      1.00000
     45      -2.0616      1.00000
     46      -2.0158      1.00000
     47      -1.7953      1.00000
     48      -1.7854      1.00000
     49      -1.7005      1.00000
     50      -1.6847      1.00000
     51      -1.5856      1.00000
     52      -1.5276      1.00000
     53      -1.4036      1.00000
     54      -1.3945      1.00000
     55      -1.3780      1.00000
     56      -0.9907      1.00000
     57      -0.9772      1.00000
     58      -0.8321      1.00000
     59      -0.7679      1.00000
     60      -0.7585      1.00000
     61      -0.4504      1.00000
     62      -0.3194      1.00000
     63      -0.1576      1.00000
     64      -0.1141      1.00000
     65       0.0289      0.89896
     66       0.1704      0.00321
     67       0.2217      0.00001
     68       0.5341      0.00000
     69       1.5999      0.00000
     70       2.0991      0.00000
     71       2.1809      0.00000
     72       2.2086      0.00000
     73       3.0059      0.00000
     74       3.0729      0.00000
     75       4.5582      0.00000
     76       4.6679      0.00000
     77       4.8674      0.00000
     78       5.4737      0.00000
     79       6.4706      0.00000
     80       6.7708      0.00000
     81       7.4380      0.00000
     82       7.4546      0.00000
     83       7.4954      0.00000
     84       7.5342      0.00000
     85       7.7799      0.00000
     86       7.9896      0.00000
     87       8.0131      0.00000
     88       8.0445      0.00000
     89       8.3464      0.00000
     90       8.7012      0.00000
     91       9.1904      0.00000
     92       9.4015      0.00000
     93       9.5822      0.00000
     94       9.7391      0.00000
     95       9.7926      0.00000
     96       9.8354      0.00000
     97      10.0160      0.00000
     98      10.2324      0.00000
     99      10.5175      0.00000
    100      10.7119      0.00000
    101      11.0872      0.00000
    102      11.2311      0.00000
    103      11.4653      0.00000
    104      11.6912      0.00000
    105      11.9081      0.00000
    106      12.1194      0.00000
    107      12.4079      0.00000
    108      12.4556      0.00000
    109      12.6224      0.00000
    110      12.7308      0.00000
    111      12.8547      0.00000
    112      12.8843      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.691   0.005  -0.004  -0.007  -0.001  -6.788   0.005  -0.003
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.603
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.788   0.005  -0.003  -0.007  -0.001  -6.869   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.003   0.003  -6.603   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.672   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.500   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.851   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.771   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.544   0.019  -0.066  -0.182  -0.007  -1.711  -0.013   0.044   0.006   0.005  -0.006   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.625   0.071  -0.048  -0.210  -0.011  -2.689  -0.045   0.032   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.066   0.071   4.462   0.135  -0.040   0.047  -0.046  -2.920  -0.088   0.028   1.041  -0.174   0.005  -0.380   0.000   0.000
 -0.182  -0.048   0.135   4.576   0.015   0.021   0.032  -0.086  -2.656  -0.008   0.054  -0.021  -0.000  -0.009  -0.278   0.000
 -0.007  -0.210  -0.040   0.015   2.550   0.005   0.027   0.026  -0.011  -1.715  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.711  -0.011   0.047   0.021   0.005   2.470   0.008  -0.032   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.013  -2.689  -0.046   0.032   0.027   0.008   2.641   0.030  -0.022   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.044  -0.045  -2.920  -0.086   0.026  -0.032   0.030   3.157   0.057  -0.018  -0.832   0.083  -0.003   0.418  -0.001   0.000
  0.006   0.032  -0.088  -2.656  -0.011   0.108  -0.022   0.057   2.619   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.038   0.028  -0.008  -1.715  -0.003   0.095  -0.018   0.006   2.473   0.001  -0.000   0.056   0.001  -0.000  -0.003
 -0.006   0.029   1.041   0.054  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.416  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001   0.000   0.002   0.418   0.005   0.001   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.000  -0.278   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.120   0.034   0.063  -0.116  -0.017  -0.074  -0.020  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.060  -0.002   0.034   0.005  -0.019  -0.033   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.120  -0.002   0.189  -0.008   0.072  -0.081   0.001  -0.110   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.034  -0.008   0.096   0.028  -0.022  -0.022   0.005  -0.056  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.005   0.072   0.028   0.111  -0.043  -0.003  -0.045  -0.017  -0.066   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.019  -0.081  -0.022  -0.043   0.068   0.011   0.048   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.033   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074   0.001  -0.110   0.005  -0.045   0.048  -0.001   0.059  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.013   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.066   0.029   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.120        -0.099
    CHARGE:  cpu time      0.4049: real time      0.4050
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7220: real time      2.7222
    STRESS:  cpu time      4.4443: real time      4.4448
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1056: real time      0.1056
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35536.59850 35457.36980-42202.73747    -0.94442     0.16335    20.00764
  Hartree 37541.74075 37526.65787-36800.11378    -0.23751     0.10266     2.21379
  E(xc)    -562.79031  -563.15802  -568.82995    -0.00623    -0.00671     0.09573
  Local  -75291.43064-75220.98480 76672.54733     0.90534    -0.38421   -16.34380
  n-local    19.29254    19.46969    19.03366    -0.01076    -0.00453    -0.32408
  augment   623.13900   624.82502   665.89014     0.05002     0.05673    -0.17030
  Kinetic  1843.13575  1865.88057  1952.84295     0.27323     0.10424    -5.35334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.19175   -18.81720     9.75555     0.02967     0.03154     0.12564
  in kB     -56.28325   -55.18479    28.60988     0.08701     0.09248     0.36845
  external pressure =      -27.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.600E-01 0.285E-01 0.187E+04   -.111E+00 -.476E-01 -.187E+04   0.311E-01 0.156E-01 -.118E+01   0.813E-03 -.169E-02 0.377E-02
   -.672E-01 -.993E-02 0.187E+04   0.111E+00 -.384E-01 -.187E+04   -.259E-01 0.318E-01 -.118E+01   -.800E-03 -.126E-03 0.232E-02
   -.424E-01 -.506E-01 0.187E+04   0.804E-02 0.107E+00 -.187E+04   0.210E-01 -.352E-01 -.124E+01   0.137E-02 0.436E-03 0.445E-02
   0.255E-01 0.969E-02 0.187E+04   -.760E-02 -.210E-01 -.187E+04   -.772E-02 0.698E-02 -.232E+01   -.134E-02 0.136E-02 0.355E-02
   0.524E-01 0.188E+01 0.116E+03   -.642E-01 -.226E+01 -.116E+03   0.142E-01 0.386E+00 0.936E+00   -.310E-03 -.691E-03 0.778E-02
   -.143E+00 -.427E+00 0.117E+03   0.154E+00 0.413E+00 -.117E+03   -.661E-02 0.284E-01 0.101E+01   0.185E-03 -.316E-03 0.761E-02
   -.199E+01 -.797E+00 0.117E+03   0.229E+01 0.994E+00 -.116E+03   -.295E+00 -.209E+00 0.824E+00   0.382E-03 0.691E-03 0.852E-02
   0.199E+01 -.697E+00 0.116E+03   -.232E+01 0.890E+00 -.116E+03   0.321E+00 -.205E+00 0.902E+00   -.280E-03 0.291E-03 0.724E-02
   -.642E+01 0.412E+00 -.148E+04   0.659E+01 -.404E+00 0.149E+04   -.159E+00 -.278E-02 -.233E+01   -.352E-02 -.812E-03 0.455E-02
   0.157E+01 -.144E+01 -.160E+04   -.173E+01 0.135E+01 0.160E+04   0.145E+00 0.854E-01 0.681E+00   0.300E-02 0.846E-03 0.695E-02
   -.110E+01 0.169E+01 -.160E+04   0.101E+01 -.171E+01 0.160E+04   0.730E-01 0.270E-01 0.998E+00   0.217E-02 0.880E-03 0.950E-02
   0.169E+01 -.360E+00 -.161E+04   -.165E+01 0.492E+00 0.160E+04   -.718E-01 -.133E+00 0.100E+01   0.489E-03 -.124E-02 0.758E-02
   0.483E+02 -.520E+00 -.139E+04   -.874E+02 0.888E+00 0.140E+04   0.392E+02 -.366E+00 -.101E+02   0.338E-02 0.202E-03 0.534E-03
   -.756E+02 0.585E+00 -.250E+03   0.831E+02 -.646E+00 0.253E+03   -.752E+01 0.595E-01 -.302E+01   -.272E-03 0.313E-04 -.179E-03
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.310E+00 0.150E+02   -.426E-13 0.121E-13 -.654E-12   0.317E+02 -.310E+00 -.151E+02   0.526E-02 -.147E-03 0.742E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019342     -0.005174     -0.945266
      4.15779      0.80017      8.00000         0.017100     -0.016715     -0.936070
      2.77186      3.20067      8.00000        -0.012088      0.021873     -0.989621
      5.54372      3.20067      8.00000         0.008834     -0.003023     -1.575657
      5.54372      1.60033     10.26321         0.002134      0.001618      1.171618
      2.77186      1.60033     10.26321         0.004662      0.014456      0.999664
      6.92965      4.00083     10.26321         0.001880     -0.011388      1.140471
      4.15779      4.00083     10.26321        -0.009175     -0.010758      1.163119
      0.00147      0.00059     12.73707         0.010547      0.004857     -0.012908
      5.54396      4.80032     12.66154        -0.010772     -0.003153     -0.000104
      1.38698      2.40182     12.66573        -0.019368      0.008074      0.001134
      4.16222      2.40300     12.66799        -0.022380     -0.002212     -0.002697
      5.40781      0.00617     14.72115         0.049413      0.002800      0.014544
      3.55386      4.79982     15.06420        -0.001445     -0.001257     -0.028227
 -----------------------------------------------------------------------------------
    total drift:                                0.000277      0.000062      0.000052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26501802 eV

  energy  without entropy=      -80.23985629  energy(sigma->0) =      -80.25243715
 d Force = 0.1226957E-03[ 0.101E-03, 0.144E-03]  d Energy = 0.1208406E-03 0.186E-05
 d Force =-0.1169893E+01[-0.117E+01,-0.117E+01]  d Ewald  =-0.1169893E+01 0.189E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0310: real time      3.0315


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000121  1 .order   -0.000123   -0.000144   -0.000101
  (g-gl).g = 0.297E-03      g.g   = 0.329E-03  gl.gl    = 0.278E-03
 g(Force)  = 0.329E-03   g(Stress)= 0.000E+00 ortho     = 0.322E-04
 gamma     =   1.06928
 trial     =   0.39778
 opt step  =   1.32038  (harmonic =   1.32038) maximal distance =0.00325316
 next E    =   -80.265137   (d E  =  -0.00024)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3219: real time      0.3221
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3341: real time      0.3341
     LOOP+:  cpu time     48.1830: real time     48.1924


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9031: real time      2.9039
     EDDAV:  cpu time      2.2688: real time      2.2693
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3332
    MIXING:  cpu time      0.1014: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time      5.7173: real time      5.7187

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.8137577E-06  (-0.8192501E-02)
 number of electron     127.0000010 magnetization       1.1488419
 augmentation part       37.9338967 magnetization       0.5953818

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031265 electrons x Angstroem
 Tr[quadrupol]      -640.025035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.391444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60284E-02    rms(broyden)= 0.60180E-02
  rms(prec ) = 0.62121E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73106063
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.86706334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98836049
  PAW double counting   =     11048.03133061   -10741.81991256
  entropy T*S    EENTRO =        -0.02517172
  eigenvalues    EBANDS =      -441.48228972
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26501685 eV

  energy without entropy =      -80.23984512  energy(sigma->0) =      -80.25243099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9059: real time      2.9062
     EDDAV:  cpu time      2.3592: real time      2.3595
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3519: real time      0.3520
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.8308: real time      5.8315

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1149267E-03  (-0.1433634E-03)
 number of electron     127.0000010 magnetization       1.1488093
 augmentation part       37.9348107 magnetization       0.5967809

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031672 electrons x Angstroem
 Tr[quadrupol]      -640.023041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000166 eV
 added-field ion interaction         -0.396548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32405E-02    rms(broyden)= 0.32388E-02
  rms(prec ) = 0.34500E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  0.7765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72595204
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.87210562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99244602
  PAW double counting   =     11048.51922541   -10742.31062970
  entropy T*S    EENTRO =        -0.02517575
  eigenvalues    EBANDS =      -441.47351295
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26513177 eV

  energy without entropy =      -80.23995603  energy(sigma->0) =      -80.25254390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1192: real time      0.1194
    SETDIJ:  cpu time      2.9067: real time      2.9072
     EDDAV:  cpu time      2.3265: real time      2.3270
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3331
    MIXING:  cpu time      0.1030: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      5.7893: real time      5.7905

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.8083080E-06  (-0.5688322E-05)
 number of electron     127.0000010 magnetization       1.1489241
 augmentation part       37.9343227 magnetization       0.5955953

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030951 electrons x Angstroem
 Tr[quadrupol]      -640.024224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000159 eV
 added-field ion interaction         -0.387513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30558E-02    rms(broyden)= 0.30557E-02
  rms(prec ) = 0.35393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7008
  0.9889  0.4126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73499515
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.89218864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99181044
  PAW double counting   =     11048.84976986   -10742.64131279
  entropy T*S    EENTRO =        -0.02524435
  eigenvalues    EBANDS =      -441.46162941
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26513096 eV

  energy without entropy =      -80.23988662  energy(sigma->0) =      -80.25250879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9049: real time      2.9054
     EDDAV:  cpu time      2.3291: real time      2.3294
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3330: real time      0.3332
    MIXING:  cpu time      0.1055: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time      5.7853: real time      5.7863

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2734814E-06  (-0.2576818E-05)
 number of electron     127.0000010 magnetization       1.1490745
 augmentation part       37.9340179 magnetization       0.5964942

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031913 electrons x Angstroem
 Tr[quadrupol]      -640.024446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000169 eV
 added-field ion interaction         -0.399564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26177E-02    rms(broyden)= 0.26177E-02
  rms(prec ) = 0.34605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  1.4686  0.6796  0.2374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72293377
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.91261415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99192715
  PAW double counting   =     11048.99056349   -10742.78253775
  entropy T*S    EENTRO =        -0.02512555
  eigenvalues    EBANDS =      -441.42894641
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26513069 eV

  energy without entropy =      -80.24000514  energy(sigma->0) =      -80.25256791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1117
    SETDIJ:  cpu time      2.9068: real time      2.9074
     EDDAV:  cpu time      2.3225: real time      2.3228
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3317
    MIXING:  cpu time      0.1050: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.7785: real time      5.7795

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.7646282E-05  (-0.2040127E-05)
 number of electron     127.0000010 magnetization       1.1490505
 augmentation part       37.9342758 magnetization       0.5971022

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031118 electrons x Angstroem
 Tr[quadrupol]      -640.024274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000160 eV
 added-field ion interaction         -0.389608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16952E-02    rms(broyden)= 0.16952E-02
  rms(prec ) = 0.21220E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9219
  2.2355  0.8215  0.4323  0.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73289822
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.90099688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99215062
  PAW double counting   =     11049.22133069   -10743.01470742
  entropy T*S    EENTRO =        -0.02518368
  eigenvalues    EBANDS =      -441.44928337
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26512305 eV

  energy without entropy =      -80.23993937  energy(sigma->0) =      -80.25253121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1122
    SETDIJ:  cpu time      2.9096: real time      2.9106
     EDDAV:  cpu time      2.3568: real time      2.3571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3433: real time      0.3434
    MIXING:  cpu time      0.1098: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time      5.8324: real time      5.8340

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2063258E-05  (-0.9027122E-06)
 number of electron     127.0000010 magnetization       1.1491226
 augmentation part       37.9342488 magnetization       0.5959705

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031592 electrons x Angstroem
 Tr[quadrupol]      -640.023745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000165 eV
 added-field ion interaction         -0.395542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94994E-03    rms(broyden)= 0.94988E-03
  rms(prec ) = 0.11571E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8754
  2.3509  0.8548  0.6555  0.3288  0.1873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72695941
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.89598100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99238478
  PAW double counting   =     11049.36621426   -10743.16035023
  entropy T*S    EENTRO =        -0.02519593
  eigenvalues    EBANDS =      -441.44782516
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26512511 eV

  energy without entropy =      -80.23992918  energy(sigma->0) =      -80.25252714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1137: real time      0.1138
    SETDIJ:  cpu time      2.9197: real time      2.9202
     EDDAV:  cpu time      1.9139: real time      1.9143
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3597: real time      0.3599
    MIXING:  cpu time      0.1139: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time      5.4217: real time      5.4229

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.1057320E-05  (-0.1727109E-06)
 number of electron     127.0000010 magnetization       1.1491390
 augmentation part       37.9342229 magnetization       0.5965362

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031434 electrons x Angstroem
 Tr[quadrupol]      -640.024068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.393562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29227E-03    rms(broyden)= 0.29226E-03
  rms(prec ) = 0.31138E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8379
  2.3572  0.8208  0.8208  0.5250  0.3167  0.1869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72894064
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.90381878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99233431
  PAW double counting   =     11049.39764376   -10743.19188037
  entropy T*S    EENTRO =        -0.02517740
  eigenvalues    EBANDS =      -441.44183499
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26512405 eV

  energy without entropy =      -80.23994665  energy(sigma->0) =      -80.25253535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1150: real time      0.1151
    SETDIJ:  cpu time      2.9191: real time      2.9199
     EDDAV:  cpu time      1.9485: real time      1.9490
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3550: real time      0.3550
    MIXING:  cpu time      0.1099: real time      0.1099
    --------------------------------------------
      LOOP:  cpu time      5.4483: real time      5.4498

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1214830E-05  (-0.2340710E-07)
 number of electron     127.0000010 magnetization       1.1491758
 augmentation part       37.9342155 magnetization       0.5965214

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031444 electrons x Angstroem
 Tr[quadrupol]      -640.024037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.393690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16012E-03    rms(broyden)= 0.16012E-03
  rms(prec ) = 0.17094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8677
  2.3366  1.0672  1.0672  0.6214  0.4773  0.1869  0.3172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72881321
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.90402018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99231341
  PAW double counting   =     11049.39953343   -10743.19380578
  entropy T*S    EENTRO =        -0.02518253
  eigenvalues    EBANDS =      -441.44144560
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26512527 eV

  energy without entropy =      -80.23994274  energy(sigma->0) =      -80.25253400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1196: real time      0.1197
    SETDIJ:  cpu time      2.9103: real time      2.9108
     EDDAV:  cpu time      1.9028: real time      1.9031
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3328
    MIXING:  cpu time      0.1114: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time      5.3775: real time      5.3786

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2120010E-05  (-0.1406456E-07)
 number of electron     127.0000010 magnetization       1.1492086
 augmentation part       37.9342122 magnetization       0.5965085

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031465 electrons x Angstroem
 Tr[quadrupol]      -640.023967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.393960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10856E-03    rms(broyden)= 0.10856E-03
  rms(prec ) = 0.11582E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9240
  2.2963  1.7664  1.1426  0.7237  0.5549  0.1869  0.3207  0.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72854266
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.90445688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99231402
  PAW double counting   =     11049.39845876   -10743.19278230
  entropy T*S    EENTRO =        -0.02518414
  eigenvalues    EBANDS =      -441.44068827
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26512739 eV

  energy without entropy =      -80.23994325  energy(sigma->0) =      -80.25253532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9052: real time      2.9056
     EDDAV:  cpu time      1.9506: real time      1.9511
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3721: real time      0.3722
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      5.4591: real time      5.4601

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1386186E-05  (-0.6698161E-08)
 number of electron     127.0000010 magnetization       1.1492355
 augmentation part       37.9342166 magnetization       0.5965240

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031489 electrons x Angstroem
 Tr[quadrupol]      -640.023862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.394258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68906E-04    rms(broyden)= 0.68903E-04
  rms(prec ) = 0.84273E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9000
  2.4039  1.7438  1.1395  0.7865  0.6801  0.1868  0.4827  0.3183  0.3586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72824428
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.90325656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99231949
  PAW double counting   =     11049.39599211   -10743.19034566
  entropy T*S    EENTRO =        -0.02518356
  eigenvalues    EBANDS =      -441.44156764
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26512877 eV

  energy without entropy =      -80.23994521  energy(sigma->0) =      -80.25253699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1184: real time      0.1185
    SETDIJ:  cpu time      2.9321: real time      2.9328
     EDDAV:  cpu time      1.9205: real time      1.9215
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.9720: real time      4.9736

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.7002236E-06  (-0.1634738E-08)
 number of electron     127.0000010 magnetization       1.1492355
 augmentation part       37.9342166 magnetization       0.5965240

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031498 electrons x Angstroem
 Tr[quadrupol]      -640.023800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.394366 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72813602
  Ewald energy   TEWEN  =     28793.96069593
  -Hartree energ DENC   =    -38270.90236478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99231022
  PAW double counting   =     11049.39644364   -10743.19081132
  entropy T*S    EENTRO =        -0.02518338
  eigenvalues    EBANDS =      -441.44232865
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26512947 eV

  energy without entropy =      -80.23994609  energy(sigma->0) =      -80.25253778


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7337       2 -73.7341       3 -73.7383       4 -73.7605       5 -74.1155
       6 -73.9365       7 -74.1116       8 -74.1109       9 -74.6268      10 -73.6268
      11 -73.6210      12 -73.6169      13 -75.2018      14 -38.9915
 
 
 
 E-fermi :   0.0742     XC(G=0):  -5.6214     alpha+bet : -5.6943

 val. band max:        0.0516767380   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0767783779   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0251016399
 Fermi energy:         0.0742146907

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8591      1.00000
      2      -9.1656      1.00000
      3      -7.5810      1.00000
      4      -7.0663      1.00000
      5      -6.8076      1.00000
      6      -6.5828      1.00000
      7      -6.5683      1.00000
      8      -6.4912      1.00000
      9      -6.3474      1.00000
     10      -6.3443      1.00000
     11      -6.2955      1.00000
     12      -5.9074      1.00000
     13      -5.9033      1.00000
     14      -5.8378      1.00000
     15      -5.7654      1.00000
     16      -5.7507      1.00000
     17      -5.6674      1.00000
     18      -4.6465      1.00000
     19      -4.5374      1.00000
     20      -4.1242      1.00000
     21      -3.9983      1.00000
     22      -3.9603      1.00000
     23      -3.8920      1.00000
     24      -3.7628      1.00000
     25      -3.6306      1.00000
     26      -3.6295      1.00000
     27      -3.5235      1.00000
     28      -3.3149      1.00000
     29      -3.3107      1.00000
     30      -3.1877      1.00000
     31      -3.1861      1.00000
     32      -2.9739      1.00000
     33      -2.9182      1.00000
     34      -2.8572      1.00000
     35      -2.8413      1.00000
     36      -2.4166      1.00000
     37      -2.2535      1.00000
     38      -2.2149      1.00000
     39      -1.9033      1.00000
     40      -1.5477      1.00000
     41      -1.4384      1.00000
     42      -1.3992      1.00000
     43      -1.3983      1.00000
     44      -1.3512      1.00000
     45      -1.3340      1.00000
     46      -1.3067      1.00000
     47      -0.9299      1.00000
     48      -0.7622      1.00000
     49      -0.6802      1.00000
     50      -0.6155      1.00000
     51      -0.3674      1.00000
     52      -0.3328      1.00000
     53      -0.2552      1.00000
     54      -0.1996      1.00000
     55      -0.1934      1.00000
     56      -0.1051      1.00000
     57      -0.1021      1.00000
     58       0.0452      0.79418
     59       0.0768      0.47110
     60       0.0774      0.46360
     61       0.2151      0.00003
     62       0.2661      0.00000
     63       0.2700      0.00000
     64       0.3916      0.00000
     65       0.3920      0.00000
     66       0.3926      0.00000
     67       0.4807      0.00000
     68       0.9877      0.00000
     69       1.1493      0.00000
     70       1.2815      0.00000
     71       1.6269      0.00000
     72       2.7219      0.00000
     73       2.7572      0.00000
     74       2.7836      0.00000
     75       2.7922      0.00000
     76       2.8180      0.00000
     77       2.8594      0.00000
     78       5.2416      0.00000
     79       5.6449      0.00000
     80       5.8545      0.00000
     81       5.8858      0.00000
     82       5.9485      0.00000
     83       6.0752      0.00000
     84       6.1087      0.00000
     85       6.4049      0.00000
     86       6.4447      0.00000
     87       6.8084      0.00000
     88       6.8593      0.00000
     89       7.7425      0.00000
     90       7.9475      0.00000
     91       8.5359      0.00000
     92       9.1831      0.00000
     93       9.4388      0.00000
     94       9.8247      0.00000
     95      10.1637      0.00000
     96      10.6176      0.00000
     97      10.7853      0.00000
     98      10.9037      0.00000
     99      11.0297      0.00000
    100      11.0450      0.00000
    101      11.0900      0.00000
    102      11.1416      0.00000
    103      11.2362      0.00000
    104      11.5098      0.00000
    105      11.9660      0.00000
    106      12.0331      0.00000
    107      12.0959      0.00000
    108      12.2178      0.00000
    109      12.4209      0.00000
    110      12.4585      0.00000
    111      12.5336      0.00000
    112      12.7380      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8577      1.00000
      2      -7.4104      1.00000
      3      -7.3156      1.00000
      4      -6.6987      1.00000
      5      -6.0737      1.00000
      6      -6.0122      1.00000
      7      -5.7059      1.00000
      8      -5.6413      1.00000
      9      -5.5201      1.00000
     10      -5.5152      1.00000
     11      -5.3615      1.00000
     12      -5.3243      1.00000
     13      -5.0463      1.00000
     14      -5.0074      1.00000
     15      -4.8125      1.00000
     16      -4.7115      1.00000
     17      -4.6389      1.00000
     18      -4.6189      1.00000
     19      -4.3890      1.00000
     20      -4.2985      1.00000
     21      -4.2196      1.00000
     22      -4.1716      1.00000
     23      -4.1418      1.00000
     24      -4.1080      1.00000
     25      -3.9421      1.00000
     26      -3.7112      1.00000
     27      -3.6121      1.00000
     28      -3.5878      1.00000
     29      -3.4892      1.00000
     30      -3.3711      1.00000
     31      -3.3348      1.00000
     32      -3.3003      1.00000
     33      -3.1829      1.00000
     34      -3.0505      1.00000
     35      -3.0199      1.00000
     36      -2.9728      1.00000
     37      -2.9401      1.00000
     38      -2.9099      1.00000
     39      -2.8268      1.00000
     40      -2.6560      1.00000
     41      -2.6188      1.00000
     42      -2.5237      1.00000
     43      -2.4239      1.00000
     44      -2.1785      1.00000
     45      -2.1555      1.00000
     46      -2.0741      1.00000
     47      -1.8485      1.00000
     48      -1.8377      1.00000
     49      -1.7474      1.00000
     50      -1.7297      1.00000
     51      -1.6288      1.00000
     52      -1.5833      1.00000
     53      -1.5390      1.00000
     54      -1.4579      1.00000
     55      -1.4456      1.00000
     56      -1.2924      1.00000
     57      -0.9106      1.00000
     58      -0.8746      1.00000
     59      -0.8198      1.00000
     60      -0.7348      1.00000
     61      -0.5313      1.00000
     62      -0.4643      1.00000
     63      -0.2105      1.00000
     64      -0.1304      1.00000
     65      -0.0407      0.99942
     66       0.0402      0.83227
     67       0.1262      0.07065
     68       0.4894      0.00000
     69       1.5149      0.00000
     70       2.0471      0.00000
     71       2.1320      0.00000
     72       2.1900      0.00000
     73       3.0139      0.00000
     74       3.0276      0.00000
     75       4.5626      0.00000
     76       4.6964      0.00000
     77       4.8270      0.00000
     78       5.4481      0.00000
     79       6.3710      0.00000
     80       6.8280      0.00000
     81       7.2711      0.00000
     82       7.4242      0.00000
     83       7.5035      0.00000
     84       7.5671      0.00000
     85       7.7788      0.00000
     86       7.8755      0.00000
     87       7.9874      0.00000
     88       8.0112      0.00000
     89       8.2907      0.00000
     90       8.5811      0.00000
     91       9.1714      0.00000
     92       9.4161      0.00000
     93       9.4621      0.00000
     94       9.6201      0.00000
     95       9.7026      0.00000
     96       9.8446      0.00000
     97       9.9776      0.00000
     98      10.0648      0.00000
     99      10.4969      0.00000
    100      10.6409      0.00000
    101      10.9261      0.00000
    102      11.0531      0.00000
    103      11.4506      0.00000
    104      11.5353      0.00000
    105      11.8612      0.00000
    106      12.1077      0.00000
    107      12.2542      0.00000
    108      12.5232      0.00000
    109      12.5585      0.00000
    110      12.6892      0.00000
    111      12.7793      0.00000
    112      12.8615      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8577      1.00000
      2      -7.4145      1.00000
      3      -7.3205      1.00000
      4      -6.6796      1.00000
      5      -6.0646      1.00000
      6      -6.0473      1.00000
      7      -5.6857      1.00000
      8      -5.6166      1.00000
      9      -5.5213      1.00000
     10      -5.5018      1.00000
     11      -5.3658      1.00000
     12      -5.3178      1.00000
     13      -5.0559      1.00000
     14      -5.0069      1.00000
     15      -4.9001      1.00000
     16      -4.7294      1.00000
     17      -4.6341      1.00000
     18      -4.6043      1.00000
     19      -4.4246      1.00000
     20      -4.3170      1.00000
     21      -4.2049      1.00000
     22      -4.1716      1.00000
     23      -4.1275      1.00000
     24      -4.0883      1.00000
     25      -3.8610      1.00000
     26      -3.7049      1.00000
     27      -3.6272      1.00000
     28      -3.5840      1.00000
     29      -3.4739      1.00000
     30      -3.3666      1.00000
     31      -3.3393      1.00000
     32      -3.3043      1.00000
     33      -3.1837      1.00000
     34      -3.0472      1.00000
     35      -3.0153      1.00000
     36      -2.9760      1.00000
     37      -2.9410      1.00000
     38      -2.9010      1.00000
     39      -2.8031      1.00000
     40      -2.6590      1.00000
     41      -2.6221      1.00000
     42      -2.5265      1.00000
     43      -2.5082      1.00000
     44      -2.1740      1.00000
     45      -2.1562      1.00000
     46      -2.0647      1.00000
     47      -1.8508      1.00000
     48      -1.8294      1.00000
     49      -1.7417      1.00000
     50      -1.7287      1.00000
     51      -1.6282      1.00000
     52      -1.5899      1.00000
     53      -1.5258      1.00000
     54      -1.4592      1.00000
     55      -1.4554      1.00000
     56      -1.2888      1.00000
     57      -0.9135      1.00000
     58      -0.8624      1.00000
     59      -0.8197      1.00000
     60      -0.7356      1.00000
     61      -0.5334      1.00000
     62      -0.4563      1.00000
     63      -0.2146      1.00000
     64      -0.1357      1.00000
     65      -0.0407      0.99942
     66       0.0409      0.82671
     67       0.1324      0.04999
     68       0.4824      0.00000
     69       1.5137      0.00000
     70       2.0467      0.00000
     71       2.1312      0.00000
     72       2.1862      0.00000
     73       3.0145      0.00000
     74       3.0277      0.00000
     75       4.5235      0.00000
     76       4.7190      0.00000
     77       4.8256      0.00000
     78       5.4718      0.00000
     79       6.3827      0.00000
     80       6.8267      0.00000
     81       7.2727      0.00000
     82       7.4396      0.00000
     83       7.4961      0.00000
     84       7.5694      0.00000
     85       7.7668      0.00000
     86       7.9059      0.00000
     87       7.9826      0.00000
     88       8.0035      0.00000
     89       8.3224      0.00000
     90       8.5210      0.00000
     91       9.1271      0.00000
     92       9.3845      0.00000
     93       9.5187      0.00000
     94       9.6428      0.00000
     95       9.7035      0.00000
     96       9.8778      0.00000
     97       9.9931      0.00000
     98      10.0249      0.00000
     99      10.4549      0.00000
    100      10.6231      0.00000
    101      10.9329      0.00000
    102      11.0316      0.00000
    103      11.3631      0.00000
    104      11.6082      0.00000
    105      11.9190      0.00000
    106      12.1407      0.00000
    107      12.2963      0.00000
    108      12.4791      0.00000
    109      12.6710      0.00000
    110      12.7027      0.00000
    111      12.7414      0.00000
    112      12.8361      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8579      1.00000
      2      -7.4153      1.00000
      3      -7.3142      1.00000
      4      -6.6822      1.00000
      5      -6.0733      1.00000
      6      -6.0421      1.00000
      7      -5.6983      1.00000
      8      -5.6324      1.00000
      9      -5.5208      1.00000
     10      -5.5028      1.00000
     11      -5.3757      1.00000
     12      -5.2884      1.00000
     13      -5.0482      1.00000
     14      -5.0018      1.00000
     15      -4.8574      1.00000
     16      -4.7345      1.00000
     17      -4.6413      1.00000
     18      -4.5951      1.00000
     19      -4.4135      1.00000
     20      -4.2611      1.00000
     21      -4.2314      1.00000
     22      -4.1717      1.00000
     23      -4.1206      1.00000
     24      -4.0245      1.00000
     25      -3.9549      1.00000
     26      -3.7852      1.00000
     27      -3.5991      1.00000
     28      -3.5659      1.00000
     29      -3.4690      1.00000
     30      -3.3680      1.00000
     31      -3.3349      1.00000
     32      -3.3003      1.00000
     33      -3.1763      1.00000
     34      -3.0447      1.00000
     35      -3.0235      1.00000
     36      -2.9920      1.00000
     37      -2.9415      1.00000
     38      -2.9099      1.00000
     39      -2.7967      1.00000
     40      -2.6571      1.00000
     41      -2.6531      1.00000
     42      -2.5590      1.00000
     43      -2.5222      1.00000
     44      -2.2143      1.00000
     45      -2.1641      1.00000
     46      -2.1405      1.00000
     47      -1.8481      1.00000
     48      -1.8198      1.00000
     49      -1.7524      1.00000
     50      -1.7259      1.00000
     51      -1.6226      1.00000
     52      -1.5836      1.00000
     53      -1.4562      1.00000
     54      -1.4560      1.00000
     55      -1.4146      1.00000
     56      -1.0548      1.00000
     57      -1.0376      1.00000
     58      -0.8968      1.00000
     59      -0.8414      1.00000
     60      -0.8129      1.00000
     61      -0.5028      1.00000
     62      -0.3692      1.00000
     63      -0.2123      1.00000
     64      -0.1727      1.00000
     65      -0.0419      0.99949
     66       0.0517      0.73809
     67       0.1311      0.05389
     68       0.4813      0.00000
     69       1.5500      0.00000
     70       2.0379      0.00000
     71       2.1179      0.00000
     72       2.1498      0.00000
     73       2.9836      0.00000
     74       3.0356      0.00000
     75       4.5319      0.00000
     76       4.6446      0.00000
     77       4.8291      0.00000
     78       5.4399      0.00000
     79       6.4509      0.00000
     80       6.7417      0.00000
     81       7.3986      0.00000
     82       7.4247      0.00000
     83       7.4573      0.00000
     84       7.4975      0.00000
     85       7.7059      0.00000
     86       7.8926      0.00000
     87       7.9906      0.00000
     88       8.0189      0.00000
     89       8.3185      0.00000
     90       8.6668      0.00000
     91       9.1526      0.00000
     92       9.3654      0.00000
     93       9.5522      0.00000
     94       9.6915      0.00000
     95       9.7627      0.00000
     96       9.7829      0.00000
     97       9.9752      0.00000
     98      10.2046      0.00000
     99      10.4861      0.00000
    100      10.6766      0.00000
    101      10.9889      0.00000
    102      11.1400      0.00000
    103      11.4456      0.00000
    104      11.6641      0.00000
    105      11.8724      0.00000
    106      12.0815      0.00000
    107      12.3775      0.00000
    108      12.4134      0.00000
    109      12.5880      0.00000
    110      12.6841      0.00000
    111      12.8070      0.00000
    112      12.8588      0.00000
 Fermi energy:         0.0742146907

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8466      1.00000
      2      -9.1493      1.00000
      3      -7.5738      1.00000
      4      -7.0208      1.00000
      5      -6.7769      1.00000
      6      -6.5017      1.00000
      7      -6.4779      1.00000
      8      -6.4220      1.00000
      9      -6.3145      1.00000
     10      -6.3117      1.00000
     11      -6.2584      1.00000
     12      -5.8895      1.00000
     13      -5.8859      1.00000
     14      -5.8204      1.00000
     15      -5.7082      1.00000
     16      -5.6931      1.00000
     17      -5.6098      1.00000
     18      -4.6225      1.00000
     19      -4.5170      1.00000
     20      -4.1000      1.00000
     21      -3.9485      1.00000
     22      -3.8977      1.00000
     23      -3.8241      1.00000
     24      -3.6879      1.00000
     25      -3.5073      1.00000
     26      -3.5062      1.00000
     27      -3.4602      1.00000
     28      -3.2615      1.00000
     29      -3.2553      1.00000
     30      -3.1620      1.00000
     31      -3.1603      1.00000
     32      -2.9496      1.00000
     33      -2.8513      1.00000
     34      -2.7878      1.00000
     35      -2.7850      1.00000
     36      -2.3805      1.00000
     37      -2.2302      1.00000
     38      -2.1898      1.00000
     39      -1.8325      1.00000
     40      -1.5161      1.00000
     41      -1.3920      1.00000
     42      -1.3290      1.00000
     43      -1.3276      1.00000
     44      -1.3123      1.00000
     45      -1.2718      1.00000
     46      -1.2329      1.00000
     47      -0.8862      1.00000
     48      -0.7311      1.00000
     49      -0.6511      1.00000
     50      -0.5690      1.00000
     51      -0.2985      1.00000
     52      -0.2672      1.00000
     53      -0.2006      1.00000
     54      -0.1507      1.00000
     55      -0.1444      1.00000
     56      -0.0396      0.99936
     57      -0.0378      0.99923
     58       0.2034      0.00013
     59       0.2162      0.00003
     60       0.2190      0.00002
     61       0.2644      0.00000
     62       0.3007      0.00000
     63       0.3045      0.00000
     64       0.4358      0.00000
     65       0.4726      0.00000
     66       0.4756      0.00000
     67       0.5031      0.00000
     68       1.0057      0.00000
     69       1.1567      0.00000
     70       1.2917      0.00000
     71       1.6430      0.00000
     72       2.7555      0.00000
     73       2.7998      0.00000
     74       2.8180      0.00000
     75       2.8366      0.00000
     76       2.8750      0.00000
     77       2.9002      0.00000
     78       5.2806      0.00000
     79       5.6783      0.00000
     80       5.8797      0.00000
     81       5.9144      0.00000
     82       6.0092      0.00000
     83       6.1038      0.00000
     84       6.1336      0.00000
     85       6.4818      0.00000
     86       6.5248      0.00000
     87       6.8623      0.00000
     88       6.9101      0.00000
     89       7.7811      0.00000
     90       8.0140      0.00000
     91       8.5955      0.00000
     92       9.1996      0.00000
     93       9.4514      0.00000
     94       9.8415      0.00000
     95      10.1927      0.00000
     96      10.6389      0.00000
     97      10.8143      0.00000
     98      10.9390      0.00000
     99      11.0503      0.00000
    100      11.0596      0.00000
    101      11.1069      0.00000
    102      11.1529      0.00000
    103      11.2850      0.00000
    104      11.5260      0.00000
    105      12.0082      0.00000
    106      12.0863      0.00000
    107      12.1471      0.00000
    108      12.2914      0.00000
    109      12.4896      0.00000
    110      12.5299      0.00000
    111      12.6154      0.00000
    112      12.8162      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8452      1.00000
      2      -7.3908      1.00000
      3      -7.2932      1.00000
      4      -6.6871      1.00000
      5      -6.0535      1.00000
      6      -5.9872      1.00000
      7      -5.6568      1.00000
      8      -5.5743      1.00000
      9      -5.4824      1.00000
     10      -5.4696      1.00000
     11      -5.3166      1.00000
     12      -5.2779      1.00000
     13      -4.9605      1.00000
     14      -4.9020      1.00000
     15      -4.7573      1.00000
     16      -4.6680      1.00000
     17      -4.5990      1.00000
     18      -4.5807      1.00000
     19      -4.3530      1.00000
     20      -4.2697      1.00000
     21      -4.1481      1.00000
     22      -4.1123      1.00000
     23      -4.0810      1.00000
     24      -4.0538      1.00000
     25      -3.8761      1.00000
     26      -3.6592      1.00000
     27      -3.5809      1.00000
     28      -3.5388      1.00000
     29      -3.4499      1.00000
     30      -3.3221      1.00000
     31      -3.3046      1.00000
     32      -3.2481      1.00000
     33      -3.1555      1.00000
     34      -3.0087      1.00000
     35      -2.9847      1.00000
     36      -2.9305      1.00000
     37      -2.9037      1.00000
     38      -2.8743      1.00000
     39      -2.7783      1.00000
     40      -2.6115      1.00000
     41      -2.5507      1.00000
     42      -2.4448      1.00000
     43      -2.3943      1.00000
     44      -2.0971      1.00000
     45      -2.0463      1.00000
     46      -1.9929      1.00000
     47      -1.8105      1.00000
     48      -1.7871      1.00000
     49      -1.7128      1.00000
     50      -1.6742      1.00000
     51      -1.5900      1.00000
     52      -1.5281      1.00000
     53      -1.5056      1.00000
     54      -1.4071      1.00000
     55      -1.3808      1.00000
     56      -1.2309      1.00000
     57      -0.8532      1.00000
     58      -0.7861      1.00000
     59      -0.7732      1.00000
     60      -0.6748      1.00000
     61      -0.4847      1.00000
     62      -0.4014      1.00000
     63      -0.1572      1.00000
     64      -0.0754      0.99999
     65       0.0298      0.89546
     66       0.1645      0.00534
     67       0.2178      0.00002
     68       0.5441      0.00000
     69       1.5653      0.00000
     70       2.1202      0.00000
     71       2.1950      0.00000
     72       2.2421      0.00000
     73       3.0413      0.00000
     74       3.0607      0.00000
     75       4.5848      0.00000
     76       4.7279      0.00000
     77       4.8644      0.00000
     78       5.4829      0.00000
     79       6.3901      0.00000
     80       6.8681      0.00000
     81       7.3162      0.00000
     82       7.4633      0.00000
     83       7.5378      0.00000
     84       7.5984      0.00000
     85       7.8627      0.00000
     86       7.9807      0.00000
     87       8.0164      0.00000
     88       8.0438      0.00000
     89       8.3196      0.00000
     90       8.6197      0.00000
     91       9.2098      0.00000
     92       9.4587      0.00000
     93       9.4882      0.00000
     94       9.6699      0.00000
     95       9.7397      0.00000
     96       9.8931      0.00000
     97      10.0345      0.00000
     98      10.1044      0.00000
     99      10.5209      0.00000
    100      10.6960      0.00000
    101      11.0208      0.00000
    102      11.1561      0.00000
    103      11.4833      0.00000
    104      11.5683      0.00000
    105      11.9099      0.00000
    106      12.1493      0.00000
    107      12.2979      0.00000
    108      12.5673      0.00000
    109      12.6056      0.00000
    110      12.7402      0.00000
    111      12.8260      0.00000
    112      12.8970      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8452      1.00000
      2      -7.3947      1.00000
      3      -7.2983      1.00000
      4      -6.6682      1.00000
      5      -6.0448      1.00000
      6      -6.0213      1.00000
      7      -5.6324      1.00000
      8      -5.5550      1.00000
      9      -5.4828      1.00000
     10      -5.4565      1.00000
     11      -5.3199      1.00000
     12      -5.2713      1.00000
     13      -4.9772      1.00000
     14      -4.9015      1.00000
     15      -4.8420      1.00000
     16      -4.6866      1.00000
     17      -4.5968      1.00000
     18      -4.5662      1.00000
     19      -4.3720      1.00000
     20      -4.2882      1.00000
     21      -4.1308      1.00000
     22      -4.1128      1.00000
     23      -4.0972      1.00000
     24      -4.0061      1.00000
     25      -3.8011      1.00000
     26      -3.6579      1.00000
     27      -3.6003      1.00000
     28      -3.5296      1.00000
     29      -3.4377      1.00000
     30      -3.3171      1.00000
     31      -3.3064      1.00000
     32      -3.2490      1.00000
     33      -3.1573      1.00000
     34      -3.0059      1.00000
     35      -2.9806      1.00000
     36      -2.9337      1.00000
     37      -2.9039      1.00000
     38      -2.8649      1.00000
     39      -2.7541      1.00000
     40      -2.6127      1.00000
     41      -2.5590      1.00000
     42      -2.4780      1.00000
     43      -2.4472      1.00000
     44      -2.0894      1.00000
     45      -2.0473      1.00000
     46      -1.9871      1.00000
     47      -1.8047      1.00000
     48      -1.7857      1.00000
     49      -1.7091      1.00000
     50      -1.6709      1.00000
     51      -1.5904      1.00000
     52      -1.5350      1.00000
     53      -1.4926      1.00000
     54      -1.4087      1.00000
     55      -1.3888      1.00000
     56      -1.2275      1.00000
     57      -0.8557      1.00000
     58      -0.7762      1.00000
     59      -0.7706      1.00000
     60      -0.6766      1.00000
     61      -0.4856      1.00000
     62      -0.3950      1.00000
     63      -0.1629      1.00000
     64      -0.0788      0.99999
     65       0.0297      0.89576
     66       0.1674      0.00418
     67       0.2222      0.00001
     68       0.5355      0.00000
     69       1.5647      0.00000
     70       2.1201      0.00000
     71       2.1935      0.00000
     72       2.2386      0.00000
     73       3.0387      0.00000
     74       3.0637      0.00000
     75       4.5468      0.00000
     76       4.7511      0.00000
     77       4.8626      0.00000
     78       5.5041      0.00000
     79       6.4051      0.00000
     80       6.8650      0.00000
     81       7.3172      0.00000
     82       7.4786      0.00000
     83       7.5308      0.00000
     84       7.6013      0.00000
     85       7.8566      0.00000
     86       8.0080      0.00000
     87       8.0138      0.00000
     88       8.0348      0.00000
     89       8.3499      0.00000
     90       8.5552      0.00000
     91       9.1604      0.00000
     92       9.4288      0.00000
     93       9.5552      0.00000
     94       9.6862      0.00000
     95       9.7514      0.00000
     96       9.9249      0.00000
     97      10.0471      0.00000
     98      10.0600      0.00000
     99      10.4821      0.00000
    100      10.6670      0.00000
    101      11.0209      0.00000
    102      11.1435      0.00000
    103      11.4084      0.00000
    104      11.6463      0.00000
    105      11.9548      0.00000
    106      12.1810      0.00000
    107      12.3372      0.00000
    108      12.5223      0.00000
    109      12.7237      0.00000
    110      12.7513      0.00000
    111      12.7934      0.00000
    112      12.8675      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8454      1.00000
      2      -7.3958      1.00000
      3      -7.2923      1.00000
      4      -6.6704      1.00000
      5      -6.0543      1.00000
      6      -6.0169      1.00000
      7      -5.6488      1.00000
      8      -5.5694      1.00000
      9      -5.4795      1.00000
     10      -5.4599      1.00000
     11      -5.3305      1.00000
     12      -5.2416      1.00000
     13      -4.9629      1.00000
     14      -4.8972      1.00000
     15      -4.8010      1.00000
     16      -4.6928      1.00000
     17      -4.6010      1.00000
     18      -4.5576      1.00000
     19      -4.3697      1.00000
     20      -4.2115      1.00000
     21      -4.1754      1.00000
     22      -4.1032      1.00000
     23      -4.0846      1.00000
     24      -3.9580      1.00000
     25      -3.9024      1.00000
     26      -3.7279      1.00000
     27      -3.5715      1.00000
     28      -3.5093      1.00000
     29      -3.4350      1.00000
     30      -3.3161      1.00000
     31      -3.3062      1.00000
     32      -3.2462      1.00000
     33      -3.1500      1.00000
     34      -3.0021      1.00000
     35      -2.9846      1.00000
     36      -2.9500      1.00000
     37      -2.9045      1.00000
     38      -2.8747      1.00000
     39      -2.7474      1.00000
     40      -2.6216      1.00000
     41      -2.6067      1.00000
     42      -2.5082      1.00000
     43      -2.4426      1.00000
     44      -2.1560      1.00000
     45      -2.0615      1.00000
     46      -2.0158      1.00000
     47      -1.7957      1.00000
     48      -1.7863      1.00000
     49      -1.7002      1.00000
     50      -1.6842      1.00000
     51      -1.5859      1.00000
     52      -1.5276      1.00000
     53      -1.4041      1.00000
     54      -1.3941      1.00000
     55      -1.3778      1.00000
     56      -0.9910      1.00000
     57      -0.9764      1.00000
     58      -0.8318      1.00000
     59      -0.7681      1.00000
     60      -0.7583      1.00000
     61      -0.4503      1.00000
     62      -0.3197      1.00000
     63      -0.1577      1.00000
     64      -0.1140      1.00000
     65       0.0292      0.89846
     66       0.1708      0.00314
     67       0.2220      0.00001
     68       0.5348      0.00000
     69       1.5997      0.00000
     70       2.0997      0.00000
     71       2.1809      0.00000
     72       2.2094      0.00000
     73       3.0059      0.00000
     74       3.0727      0.00000
     75       4.5593      0.00000
     76       4.6683      0.00000
     77       4.8672      0.00000
     78       5.4757      0.00000
     79       6.4754      0.00000
     80       6.7745      0.00000
     81       7.4417      0.00000
     82       7.4578      0.00000
     83       7.4967      0.00000
     84       7.5342      0.00000
     85       7.7952      0.00000
     86       8.0028      0.00000
     87       8.0173      0.00000
     88       8.0439      0.00000
     89       8.3464      0.00000
     90       8.7047      0.00000
     91       9.1972      0.00000
     92       9.4054      0.00000
     93       9.5861      0.00000
     94       9.7471      0.00000
     95       9.7954      0.00000
     96       9.8438      0.00000
     97      10.0212      0.00000
     98      10.2371      0.00000
     99      10.5213      0.00000
    100      10.7151      0.00000
    101      11.1040      0.00000
    102      11.2462      0.00000
    103      11.4667      0.00000
    104      11.6946      0.00000
    105      11.9163      0.00000
    106      12.1243      0.00000
    107      12.4113      0.00000
    108      12.4635      0.00000
    109      12.6263      0.00000
    110      12.7377      0.00000
    111      12.8603      0.00000
    112      12.8861      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.003
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.603
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.789   0.005  -0.003  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.003   0.003  -6.603   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.501   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.852   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.771   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.544   0.019  -0.067  -0.182  -0.007  -1.711  -0.013   0.045   0.007   0.005  -0.007   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.624   0.071  -0.049  -0.210  -0.011  -2.689  -0.045   0.032   0.038   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.067   0.071   4.463   0.135  -0.040   0.048  -0.046  -2.921  -0.088   0.028   1.041  -0.174   0.005  -0.380   0.000   0.000
 -0.182  -0.049   0.135   4.575   0.014   0.021   0.032  -0.086  -2.656  -0.008   0.053  -0.021  -0.000  -0.009  -0.278   0.000
 -0.007  -0.210  -0.040   0.014   2.551   0.005   0.027   0.026  -0.011  -1.715  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.711  -0.011   0.048   0.021   0.005   2.470   0.008  -0.032   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.013  -2.689  -0.046   0.032   0.027   0.008   2.641   0.030  -0.022   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.045  -0.045  -2.921  -0.086   0.026  -0.032   0.030   3.157   0.057  -0.018  -0.832   0.083  -0.003   0.418  -0.001   0.000
  0.007   0.032  -0.088  -2.656  -0.011   0.108  -0.022   0.057   2.618   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.038   0.028  -0.008  -1.715  -0.003   0.095  -0.018   0.006   2.473   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.007   0.029   1.041   0.053  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.002  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001   0.000   0.002   0.418   0.005   0.000   0.191  -0.074   0.000   0.158   0.001   0.000
 -0.057  -0.001   0.000  -0.278   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.002   0.001   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.119   0.034   0.063  -0.116  -0.017  -0.073  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.061  -0.002   0.034   0.005  -0.019  -0.034   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.119  -0.002   0.188  -0.008   0.072  -0.080   0.001  -0.110   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.034  -0.008   0.097   0.028  -0.022  -0.022   0.005  -0.056  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.005   0.072   0.028   0.111  -0.043  -0.003  -0.044  -0.017  -0.066   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.019  -0.080  -0.022  -0.043   0.068   0.011   0.048   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.034   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073   0.001  -0.110   0.005  -0.044   0.048  -0.001   0.058  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.013   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.066   0.029   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.139        -0.066
    CHARGE:  cpu time      0.5838: real time      0.5841
    FORLOC:  cpu time      0.0181: real time      0.0181
    FORNL :  cpu time      2.7331: real time      2.7334
    STRESS:  cpu time      4.4627: real time      4.4633
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1083: real time      0.1083
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35539.12579 35459.70243-42204.88109    -0.91554     0.21122    19.73542
  Hartree 37544.15452 37529.04828-36802.31707    -0.22570     0.14400     1.96556
  E(xc)    -562.80192  -563.16988  -568.84031    -0.00664    -0.00678     0.09547
  Local  -75296.34424-75225.75957 76676.94107     0.85145    -0.47756   -15.79041
  n-local    19.27983    19.47520    19.05956    -0.01548    -0.00490    -0.32671
  augment   623.14862   624.83634   665.87003     0.05600     0.05782    -0.17481
  Kinetic  1843.20061  1865.94324  1952.85107     0.29033     0.10801    -5.36145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.11413   -18.80128     9.80593     0.03441     0.03181     0.14307
  in kB     -56.05560   -55.13812    28.75765     0.10092     0.09329     0.41958
  external pressure =      -27.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.642E-01 0.264E-01 0.187E+04   -.114E+00 -.467E-01 -.187E+04   0.311E-01 0.154E-01 -.118E+01   0.209E-04 -.102E-03 0.190E-02
   -.705E-01 -.688E-02 0.187E+04   0.114E+00 -.423E-01 -.187E+04   -.262E-01 0.322E-01 -.118E+01   -.191E-04 -.119E-05 0.182E-02
   -.375E-01 -.533E-01 0.187E+04   0.399E-02 0.111E+00 -.187E+04   0.213E-01 -.354E-01 -.125E+01   0.878E-04 0.379E-04 0.190E-02
   0.198E-01 0.111E-01 0.187E+04   -.374E-02 -.214E-01 -.187E+04   -.694E-02 0.720E-02 -.231E+01   -.881E-04 0.619E-04 0.187E-02
   0.165E+00 0.198E+01 0.116E+03   -.177E+00 -.237E+01 -.116E+03   0.134E-01 0.385E+00 0.935E+00   0.157E-04 0.234E-03 0.318E-02
   -.214E+00 -.398E+00 0.117E+03   0.226E+00 0.383E+00 -.117E+03   -.746E-02 0.285E-01 0.100E+01   0.243E-04 0.388E-04 0.338E-02
   -.208E+01 -.933E+00 0.116E+03   0.237E+01 0.113E+01 -.116E+03   -.294E+00 -.208E+00 0.824E+00   -.190E-03 -.150E-03 0.307E-02
   0.206E+01 -.698E+00 0.117E+03   -.239E+01 0.893E+00 -.116E+03   0.321E+00 -.205E+00 0.898E+00   0.174E-03 -.128E-03 0.329E-02
   -.535E+01 0.278E+00 -.148E+04   0.553E+01 -.270E+00 0.149E+04   -.194E+00 -.141E-02 -.235E+01   0.567E-03 -.122E-03 0.119E-02
   0.506E+00 -.169E+01 -.160E+04   -.665E+00 0.160E+01 0.160E+04   0.169E+00 0.965E-01 0.680E+00   -.522E-03 -.162E-03 0.103E-02
   -.123E+01 0.133E+01 -.160E+04   0.113E+01 -.135E+01 0.160E+04   0.823E-01 0.293E-01 0.100E+01   -.297E-04 -.167E-03 0.100E-02
   0.166E+01 0.424E+00 -.161E+04   -.161E+01 -.293E+00 0.160E+04   -.627E-01 -.149E+00 0.100E+01   -.674E-05 0.438E-03 0.100E-02
   0.486E+02 -.562E+00 -.139E+04   -.878E+02 0.945E+00 0.140E+04   0.392E+02 -.380E+00 -.102E+02   0.161E-03 -.254E-04 -.634E-03
   -.758E+02 0.609E+00 -.250E+03   0.834E+02 -.673E+00 0.253E+03   -.756E+01 0.625E-01 -.303E+01   -.288E-04 -.496E-05 -.152E-03
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.321E+00 0.151E+02   -.142E-13 -.799E-14 -.102E-11   0.317E+02 -.321E+00 -.152E+02   0.165E-03 -.526E-04 0.239E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.019095     -0.005051     -0.944791
      4.15779      0.80017      8.00000         0.017568     -0.016998     -0.936096
      2.77186      3.20067      8.00000        -0.012040      0.022000     -0.989576
      5.54372      3.20067      8.00000         0.009001     -0.003065     -1.575679
      5.54372      1.60033     10.26321         0.000916      0.000348      1.170756
      2.77186      1.60033     10.26321         0.004978      0.014080      0.996942
      6.92965      4.00083     10.26321         0.002614     -0.010083      1.141102
      4.15779      4.00083     10.26321        -0.010659     -0.010327      1.159530
      0.00265      0.00074     12.73781        -0.020047      0.006309     -0.032079
      5.54235      4.79991     12.66100         0.010240      0.005416      0.002851
      6.92945      2.40197     12.66495        -0.013791      0.011989      0.004372
      4.16087      2.40361     12.66740        -0.015786     -0.016335      0.001423
      5.41008      0.00638     14.72099        -0.019987      0.003511      0.000330
      3.55501      4.79972     15.06250         0.066089     -0.001796      0.000915
 -----------------------------------------------------------------------------------
    total drift:                                0.000048      0.000121      0.000162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26512947 eV

  energy  without entropy=      -80.23994609  energy(sigma->0) =      -80.25253778
 d Force = 0.1117043E-03[-0.107E-04, 0.234E-03]  d Energy = 0.1114522E-03 0.252E-06
 d Force =-0.2716313E+01[-0.272E+01,-0.271E+01]  d Ewald  =-0.2716313E+01-0.963E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0267: real time      3.0269


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3010: real time      0.3011
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3348: real time      0.3349
     LOOP+:  cpu time     76.1151: real time     76.1324


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0900
    SETDIJ:  cpu time      2.9012: real time      2.9017
     EDDAV:  cpu time      2.2730: real time      2.2733
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3329
    MIXING:  cpu time      0.1005: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time      5.6983: real time      5.6992

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.6815462E-04  (-0.1867233E-02)
 number of electron     127.0000010 magnetization       1.1494103
 augmentation part       37.9340356 magnetization       0.5962880

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031510 electrons x Angstroem
 Tr[quadrupol]      -640.024445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.394399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22948E-02    rms(broyden)= 0.22888E-02
  rms(prec ) = 0.23419E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72810316
  Ewald energy   TEWEN  =     28795.78168829
  -Hartree energ DENC   =    -38272.71925629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99276831
  PAW double counting   =     11049.39550761   -10743.18988440
  entropy T*S    EENTRO =        -0.02519932
  eigenvalues    EBANDS =      -441.44689711
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26519693 eV

  energy without entropy =      -80.23999760  energy(sigma->0) =      -80.25259726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.9021: real time      2.9024
     EDDAV:  cpu time      2.3091: real time      2.3095
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3344: real time      0.3345
    MIXING:  cpu time      0.1024: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time      5.7490: real time      5.7498

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2360750E-04  (-0.2722087E-04)
 number of electron     127.0000010 magnetization       1.1493797
 augmentation part       37.9340216 magnetization       0.5970029

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031418 electrons x Angstroem
 Tr[quadrupol]      -640.024666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000163 eV
 added-field ion interaction         -0.393255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17322E-02    rms(broyden)= 0.17316E-02
  rms(prec ) = 0.18576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5757
  0.5757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72924789
  Ewald energy   TEWEN  =     28795.78168829
  -Hartree energ DENC   =    -38272.72445959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99273054
  PAW double counting   =     11049.52427885   -10743.31920649
  entropy T*S    EENTRO =        -0.02519026
  eigenvalues    EBANDS =      -441.44228259
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26522053 eV

  energy without entropy =      -80.24003027  energy(sigma->0) =      -80.25262540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9179: real time      2.9183
     EDDAV:  cpu time      2.3886: real time      2.3897
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3419: real time      0.3419
    MIXING:  cpu time      0.1043: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.8645: real time      5.8662

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2621899E-05  (-0.1167880E-05)
 number of electron     127.0000010 magnetization       1.1494730
 augmentation part       37.9340129 magnetization       0.5960153

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031834 electrons x Angstroem
 Tr[quadrupol]      -640.023748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000168 eV
 added-field ion interaction         -0.398456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16521E-02    rms(broyden)= 0.16521E-02
  rms(prec ) = 0.20364E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  1.0636  0.3479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72404255
  Ewald energy   TEWEN  =     28795.78168829
  -Hartree energ DENC   =    -38272.70296399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99264398
  PAW double counting   =     11049.52787519   -10743.32297339
  entropy T*S    EENTRO =        -0.02519751
  eigenvalues    EBANDS =      -441.45831110
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26522316 eV

  energy without entropy =      -80.24002564  energy(sigma->0) =      -80.25262440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.9238: real time      2.9247
     EDDAV:  cpu time      2.0840: real time      2.0845
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3650: real time      0.3652
    MIXING:  cpu time      0.1046: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time      5.5883: real time      5.5899

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1821485E-05  (-0.7838334E-06)
 number of electron     127.0000010 magnetization       1.1495559
 augmentation part       37.9341496 magnetization       0.5966435

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031288 electrons x Angstroem
 Tr[quadrupol]      -640.023721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000162 eV
 added-field ion interaction         -0.391625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14428E-02    rms(broyden)= 0.14428E-02
  rms(prec ) = 0.18686E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  1.3547  0.3847  0.2280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73087992
  Ewald energy   TEWEN  =     28795.78168829
  -Hartree energ DENC   =    -38272.69455148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99254997
  PAW double counting   =     11049.53905895   -10743.33442901
  entropy T*S    EENTRO =        -0.02522116
  eigenvalues    EBANDS =      -441.47316965
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26522133 eV

  energy without entropy =      -80.24000017  energy(sigma->0) =      -80.25261075


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1248: real time      0.1249
    SETDIJ:  cpu time      2.9096: real time      2.9105
     EDDAV:  cpu time      2.0101: real time      2.0104
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3330
    MIXING:  cpu time      0.1057: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.4840: real time      5.4853

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.3102701E-05  (-0.3824579E-06)
 number of electron     127.0000010 magnetization       1.1496321
 augmentation part       37.9340345 magnetization       0.5970045

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031687 electrons x Angstroem
 Tr[quadrupol]      -640.023681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000166 eV
 added-field ion interaction         -0.396620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87352E-03    rms(broyden)= 0.87350E-03
  rms(prec ) = 0.98437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8985
  2.2074  0.8760  0.3240  0.1867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72588002
  Ewald energy   TEWEN  =     28795.78168829
  -Hartree energ DENC   =    -38272.69986784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99259730
  PAW double counting   =     11049.56166726   -10743.35723631
  entropy T*S    EENTRO =        -0.02517548
  eigenvalues    EBANDS =      -441.46274429
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26521823 eV

  energy without entropy =      -80.24004275  energy(sigma->0) =      -80.25263049


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9105: real time      2.9111
     EDDAV:  cpu time      2.0415: real time      2.0419
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0649: real time      5.0661

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.7116687E-06  (-0.2064278E-06)
 number of electron     127.0000010 magnetization       1.1496321
 augmentation part       37.9340345 magnetization       0.5970045

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031639 electrons x Angstroem
 Tr[quadrupol]      -640.023121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000166 eV
 added-field ion interaction         -0.396020 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72648052
  Ewald energy   TEWEN  =     28795.78168829
  -Hartree energ DENC   =    -38272.68852781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99274639
  PAW double counting   =     11049.57679415   -10743.37277975
  entropy T*S    EENTRO =        -0.02520569
  eigenvalues    EBANDS =      -441.47438786
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26521894 eV

  energy without entropy =      -80.24001325  energy(sigma->0) =      -80.25261610


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7340       2 -73.7344       3 -73.7385       4 -73.7606       5 -74.1157
       6 -73.9363       7 -74.1117       8 -74.1113       9 -74.6267      10 -73.6273
      11 -73.6218      12 -73.6173      13 -75.2017      14 -38.9866
 
 
 
 E-fermi :   0.0741     XC(G=0):  -5.6206     alpha+bet : -5.6943

 val. band max:        0.0516363698   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0765879528   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0249515829
 Fermi energy:         0.0741215813

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8570      1.00000
      2      -9.1661      1.00000
      3      -7.5812      1.00000
      4      -7.0666      1.00000
      5      -6.8066      1.00000
      6      -6.5831      1.00000
      7      -6.5687      1.00000
      8      -6.4912      1.00000
      9      -6.3479      1.00000
     10      -6.3448      1.00000
     11      -6.2956      1.00000
     12      -5.9077      1.00000
     13      -5.9036      1.00000
     14      -5.8383      1.00000
     15      -5.7659      1.00000
     16      -5.7512      1.00000
     17      -5.6677      1.00000
     18      -4.6468      1.00000
     19      -4.5376      1.00000
     20      -4.1249      1.00000
     21      -3.9985      1.00000
     22      -3.9606      1.00000
     23      -3.8926      1.00000
     24      -3.7631      1.00000
     25      -3.6308      1.00000
     26      -3.6298      1.00000
     27      -3.5240      1.00000
     28      -3.3153      1.00000
     29      -3.3111      1.00000
     30      -3.1881      1.00000
     31      -3.1864      1.00000
     32      -2.9742      1.00000
     33      -2.9187      1.00000
     34      -2.8576      1.00000
     35      -2.8419      1.00000
     36      -2.4169      1.00000
     37      -2.2542      1.00000
     38      -2.2153      1.00000
     39      -1.9035      1.00000
     40      -1.5480      1.00000
     41      -1.4388      1.00000
     42      -1.3993      1.00000
     43      -1.3989      1.00000
     44      -1.3516      1.00000
     45      -1.3346      1.00000
     46      -1.3067      1.00000
     47      -0.9300      1.00000
     48      -0.7628      1.00000
     49      -0.6805      1.00000
     50      -0.6158      1.00000
     51      -0.3675      1.00000
     52      -0.3329      1.00000
     53      -0.2554      1.00000
     54      -0.1997      1.00000
     55      -0.1936      1.00000
     56      -0.1052      1.00000
     57      -0.1024      1.00000
     58       0.0450      0.79490
     59       0.0766      0.47219
     60       0.0773      0.46403
     61       0.2149      0.00003
     62       0.2658      0.00000
     63       0.2697      0.00000
     64       0.3913      0.00000
     65       0.3918      0.00000
     66       0.3924      0.00000
     67       0.4802      0.00000
     68       0.9874      0.00000
     69       1.1491      0.00000
     70       1.2813      0.00000
     71       1.6268      0.00000
     72       2.7223      0.00000
     73       2.7569      0.00000
     74       2.7835      0.00000
     75       2.7919      0.00000
     76       2.8180      0.00000
     77       2.8592      0.00000
     78       5.2399      0.00000
     79       5.6436      0.00000
     80       5.8544      0.00000
     81       5.8855      0.00000
     82       5.9483      0.00000
     83       6.0748      0.00000
     84       6.1085      0.00000
     85       6.3980      0.00000
     86       6.4435      0.00000
     87       6.8078      0.00000
     88       6.8596      0.00000
     89       7.7422      0.00000
     90       7.9439      0.00000
     91       8.5334      0.00000
     92       9.1826      0.00000
     93       9.4390      0.00000
     94       9.8247      0.00000
     95      10.1635      0.00000
     96      10.6180      0.00000
     97      10.7847      0.00000
     98      10.9029      0.00000
     99      11.0287      0.00000
    100      11.0443      0.00000
    101      11.0895      0.00000
    102      11.1411      0.00000
    103      11.2338      0.00000
    104      11.5112      0.00000
    105      11.9639      0.00000
    106      12.0297      0.00000
    107      12.0929      0.00000
    108      12.2130      0.00000
    109      12.4162      0.00000
    110      12.4536      0.00000
    111      12.5279      0.00000
    112      12.7305      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8556      1.00000
      2      -7.4105      1.00000
      3      -7.3163      1.00000
      4      -6.6969      1.00000
      5      -6.0743      1.00000
      6      -6.0126      1.00000
      7      -5.7062      1.00000
      8      -5.6419      1.00000
      9      -5.5204      1.00000
     10      -5.5156      1.00000
     11      -5.3622      1.00000
     12      -5.3250      1.00000
     13      -5.0466      1.00000
     14      -5.0077      1.00000
     15      -4.8128      1.00000
     16      -4.7117      1.00000
     17      -4.6394      1.00000
     18      -4.6197      1.00000
     19      -4.3891      1.00000
     20      -4.2989      1.00000
     21      -4.2200      1.00000
     22      -4.1721      1.00000
     23      -4.1422      1.00000
     24      -4.1090      1.00000
     25      -3.9422      1.00000
     26      -3.7111      1.00000
     27      -3.6116      1.00000
     28      -3.5883      1.00000
     29      -3.4898      1.00000
     30      -3.3716      1.00000
     31      -3.3350      1.00000
     32      -3.3006      1.00000
     33      -3.1834      1.00000
     34      -3.0508      1.00000
     35      -3.0205      1.00000
     36      -2.9729      1.00000
     37      -2.9405      1.00000
     38      -2.9103      1.00000
     39      -2.8271      1.00000
     40      -2.6562      1.00000
     41      -2.6194      1.00000
     42      -2.5244      1.00000
     43      -2.4240      1.00000
     44      -2.1789      1.00000
     45      -2.1557      1.00000
     46      -2.0741      1.00000
     47      -1.8490      1.00000
     48      -1.8379      1.00000
     49      -1.7477      1.00000
     50      -1.7300      1.00000
     51      -1.6292      1.00000
     52      -1.5836      1.00000
     53      -1.5394      1.00000
     54      -1.4582      1.00000
     55      -1.4458      1.00000
     56      -1.2925      1.00000
     57      -0.9106      1.00000
     58      -0.8746      1.00000
     59      -0.8203      1.00000
     60      -0.7350      1.00000
     61      -0.5315      1.00000
     62      -0.4644      1.00000
     63      -0.2106      1.00000
     64      -0.1303      1.00000
     65      -0.0406      0.99942
     66       0.0400      0.83302
     67       0.1259      0.07141
     68       0.4894      0.00000
     69       1.5147      0.00000
     70       2.0468      0.00000
     71       2.1318      0.00000
     72       2.1902      0.00000
     73       3.0140      0.00000
     74       3.0271      0.00000
     75       4.5619      0.00000
     76       4.6965      0.00000
     77       4.8270      0.00000
     78       5.4481      0.00000
     79       6.3707      0.00000
     80       6.8262      0.00000
     81       7.2682      0.00000
     82       7.4234      0.00000
     83       7.5032      0.00000
     84       7.5675      0.00000
     85       7.7727      0.00000
     86       7.8669      0.00000
     87       7.9863      0.00000
     88       8.0106      0.00000
     89       8.2902      0.00000
     90       8.5803      0.00000
     91       9.1692      0.00000
     92       9.4137      0.00000
     93       9.4619      0.00000
     94       9.6169      0.00000
     95       9.7015      0.00000
     96       9.8432      0.00000
     97       9.9761      0.00000
     98      10.0632      0.00000
     99      10.4969      0.00000
    100      10.6369      0.00000
    101      10.9192      0.00000
    102      11.0455      0.00000
    103      11.4486      0.00000
    104      11.5349      0.00000
    105      11.8580      0.00000
    106      12.1055      0.00000
    107      12.2516      0.00000
    108      12.5201      0.00000
    109      12.5569      0.00000
    110      12.6868      0.00000
    111      12.7758      0.00000
    112      12.8599      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8556      1.00000
      2      -7.4148      1.00000
      3      -7.3209      1.00000
      4      -6.6778      1.00000
      5      -6.0652      1.00000
      6      -6.0476      1.00000
      7      -5.6860      1.00000
      8      -5.6168      1.00000
      9      -5.5219      1.00000
     10      -5.5021      1.00000
     11      -5.3661      1.00000
     12      -5.3183      1.00000
     13      -5.0564      1.00000
     14      -5.0071      1.00000
     15      -4.9004      1.00000
     16      -4.7299      1.00000
     17      -4.6345      1.00000
     18      -4.6049      1.00000
     19      -4.4253      1.00000
     20      -4.3173      1.00000
     21      -4.2054      1.00000
     22      -4.1722      1.00000
     23      -4.1276      1.00000
     24      -4.0890      1.00000
     25      -3.8617      1.00000
     26      -3.7055      1.00000
     27      -3.6282      1.00000
     28      -3.5840      1.00000
     29      -3.4743      1.00000
     30      -3.3667      1.00000
     31      -3.3400      1.00000
     32      -3.3047      1.00000
     33      -3.1840      1.00000
     34      -3.0475      1.00000
     35      -3.0155      1.00000
     36      -2.9764      1.00000
     37      -2.9414      1.00000
     38      -2.9012      1.00000
     39      -2.8034      1.00000
     40      -2.6594      1.00000
     41      -2.6227      1.00000
     42      -2.5268      1.00000
     43      -2.5085      1.00000
     44      -2.1742      1.00000
     45      -2.1567      1.00000
     46      -2.0650      1.00000
     47      -1.8511      1.00000
     48      -1.8297      1.00000
     49      -1.7418      1.00000
     50      -1.7290      1.00000
     51      -1.6285      1.00000
     52      -1.5903      1.00000
     53      -1.5261      1.00000
     54      -1.4596      1.00000
     55      -1.4556      1.00000
     56      -1.2889      1.00000
     57      -0.9138      1.00000
     58      -0.8624      1.00000
     59      -0.8201      1.00000
     60      -0.7355      1.00000
     61      -0.5333      1.00000
     62      -0.4564      1.00000
     63      -0.2148      1.00000
     64      -0.1360      1.00000
     65      -0.0409      0.99943
     66       0.0411      0.82484
     67       0.1324      0.04973
     68       0.4825      0.00000
     69       1.5138      0.00000
     70       2.0465      0.00000
     71       2.1309      0.00000
     72       2.1863      0.00000
     73       3.0144      0.00000
     74       3.0275      0.00000
     75       4.5232      0.00000
     76       4.7192      0.00000
     77       4.8254      0.00000
     78       5.4722      0.00000
     79       6.3824      0.00000
     80       6.8248      0.00000
     81       7.2702      0.00000
     82       7.4400      0.00000
     83       7.4959      0.00000
     84       7.5693      0.00000
     85       7.7602      0.00000
     86       7.8971      0.00000
     87       7.9815      0.00000
     88       8.0027      0.00000
     89       8.3217      0.00000
     90       8.5204      0.00000
     91       9.1254      0.00000
     92       9.3816      0.00000
     93       9.5172      0.00000
     94       9.6402      0.00000
     95       9.7008      0.00000
     96       9.8762      0.00000
     97       9.9912      0.00000
     98      10.0230      0.00000
     99      10.4546      0.00000
    100      10.6212      0.00000
    101      10.9268      0.00000
    102      11.0228      0.00000
    103      11.3603      0.00000
    104      11.6073      0.00000
    105      11.9172      0.00000
    106      12.1386      0.00000
    107      12.2932      0.00000
    108      12.4770      0.00000
    109      12.6679      0.00000
    110      12.7004      0.00000
    111      12.7379      0.00000
    112      12.8352      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8558      1.00000
      2      -7.4155      1.00000
      3      -7.3147      1.00000
      4      -6.6804      1.00000
      5      -6.0737      1.00000
      6      -6.0426      1.00000
      7      -5.6986      1.00000
      8      -5.6328      1.00000
      9      -5.5212      1.00000
     10      -5.5033      1.00000
     11      -5.3761      1.00000
     12      -5.2891      1.00000
     13      -5.0485      1.00000
     14      -5.0020      1.00000
     15      -4.8577      1.00000
     16      -4.7350      1.00000
     17      -4.6416      1.00000
     18      -4.5959      1.00000
     19      -4.4138      1.00000
     20      -4.2614      1.00000
     21      -4.2319      1.00000
     22      -4.1721      1.00000
     23      -4.1209      1.00000
     24      -4.0251      1.00000
     25      -3.9552      1.00000
     26      -3.7854      1.00000
     27      -3.5993      1.00000
     28      -3.5661      1.00000
     29      -3.4700      1.00000
     30      -3.3684      1.00000
     31      -3.3353      1.00000
     32      -3.3007      1.00000
     33      -3.1768      1.00000
     34      -3.0451      1.00000
     35      -3.0239      1.00000
     36      -2.9924      1.00000
     37      -2.9419      1.00000
     38      -2.9100      1.00000
     39      -2.7969      1.00000
     40      -2.6578      1.00000
     41      -2.6533      1.00000
     42      -2.5593      1.00000
     43      -2.5226      1.00000
     44      -2.2145      1.00000
     45      -2.1645      1.00000
     46      -2.1407      1.00000
     47      -1.8485      1.00000
     48      -1.8202      1.00000
     49      -1.7525      1.00000
     50      -1.7262      1.00000
     51      -1.6230      1.00000
     52      -1.5839      1.00000
     53      -1.4566      1.00000
     54      -1.4563      1.00000
     55      -1.4149      1.00000
     56      -1.0550      1.00000
     57      -1.0375      1.00000
     58      -0.8968      1.00000
     59      -0.8415      1.00000
     60      -0.8133      1.00000
     61      -0.5029      1.00000
     62      -0.3692      1.00000
     63      -0.2125      1.00000
     64      -0.1729      1.00000
     65      -0.0420      0.99949
     66       0.0516      0.73760
     67       0.1310      0.05388
     68       0.4815      0.00000
     69       1.5500      0.00000
     70       2.0377      0.00000
     71       2.1177      0.00000
     72       2.1498      0.00000
     73       2.9836      0.00000
     74       3.0352      0.00000
     75       4.5314      0.00000
     76       4.6447      0.00000
     77       4.8290      0.00000
     78       5.4400      0.00000
     79       6.4502      0.00000
     80       6.7406      0.00000
     81       7.3963      0.00000
     82       7.4239      0.00000
     83       7.4572      0.00000
     84       7.4969      0.00000
     85       7.6999      0.00000
     86       7.8838      0.00000
     87       7.9904      0.00000
     88       8.0183      0.00000
     89       8.3179      0.00000
     90       8.6662      0.00000
     91       9.1495      0.00000
     92       9.3630      0.00000
     93       9.5516      0.00000
     94       9.6882      0.00000
     95       9.7612      0.00000
     96       9.7815      0.00000
     97       9.9734      0.00000
     98      10.2031      0.00000
     99      10.4851      0.00000
    100      10.6754      0.00000
    101      10.9799      0.00000
    102      11.1314      0.00000
    103      11.4453      0.00000
    104      11.6638      0.00000
    105      11.8701      0.00000
    106      12.0795      0.00000
    107      12.3756      0.00000
    108      12.4101      0.00000
    109      12.5869      0.00000
    110      12.6809      0.00000
    111      12.8026      0.00000
    112      12.8583      0.00000
 Fermi energy:         0.0741215813

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8445      1.00000
      2      -9.1497      1.00000
      3      -7.5740      1.00000
      4      -7.0211      1.00000
      5      -6.7757      1.00000
      6      -6.5020      1.00000
      7      -6.4782      1.00000
      8      -6.4221      1.00000
      9      -6.3149      1.00000
     10      -6.3121      1.00000
     11      -6.2584      1.00000
     12      -5.8899      1.00000
     13      -5.8862      1.00000
     14      -5.8209      1.00000
     15      -5.7087      1.00000
     16      -5.6935      1.00000
     17      -5.6101      1.00000
     18      -4.6228      1.00000
     19      -4.5172      1.00000
     20      -4.1007      1.00000
     21      -3.9488      1.00000
     22      -3.8980      1.00000
     23      -3.8247      1.00000
     24      -3.6881      1.00000
     25      -3.5075      1.00000
     26      -3.5064      1.00000
     27      -3.4606      1.00000
     28      -3.2619      1.00000
     29      -3.2556      1.00000
     30      -3.1623      1.00000
     31      -3.1606      1.00000
     32      -2.9499      1.00000
     33      -2.8518      1.00000
     34      -2.7883      1.00000
     35      -2.7855      1.00000
     36      -2.3808      1.00000
     37      -2.2309      1.00000
     38      -2.1903      1.00000
     39      -1.8327      1.00000
     40      -1.5165      1.00000
     41      -1.3924      1.00000
     42      -1.3292      1.00000
     43      -1.3279      1.00000
     44      -1.3129      1.00000
     45      -1.2723      1.00000
     46      -1.2328      1.00000
     47      -0.8863      1.00000
     48      -0.7316      1.00000
     49      -0.6514      1.00000
     50      -0.5693      1.00000
     51      -0.2987      1.00000
     52      -0.2674      1.00000
     53      -0.2008      1.00000
     54      -0.1508      1.00000
     55      -0.1446      1.00000
     56      -0.0396      0.99935
     57      -0.0380      0.99924
     58       0.2032      0.00013
     59       0.2161      0.00003
     60       0.2189      0.00002
     61       0.2642      0.00000
     62       0.3005      0.00000
     63       0.3043      0.00000
     64       0.4355      0.00000
     65       0.4724      0.00000
     66       0.4754      0.00000
     67       0.5027      0.00000
     68       1.0053      0.00000
     69       1.1565      0.00000
     70       1.2915      0.00000
     71       1.6429      0.00000
     72       2.7557      0.00000
     73       2.7997      0.00000
     74       2.8178      0.00000
     75       2.8364      0.00000
     76       2.8750      0.00000
     77       2.9000      0.00000
     78       5.2850      0.00000
     79       5.6804      0.00000
     80       5.8804      0.00000
     81       5.9142      0.00000
     82       6.0091      0.00000
     83       6.1038      0.00000
     84       6.1334      0.00000
     85       6.4826      0.00000
     86       6.5316      0.00000
     87       6.8623      0.00000
     88       6.9104      0.00000
     89       7.7819      0.00000
     90       8.0212      0.00000
     91       8.5994      0.00000
     92       9.2000      0.00000
     93       9.4517      0.00000
     94       9.8422      0.00000
     95      10.1931      0.00000
     96      10.6397      0.00000
     97      10.8159      0.00000
     98      10.9424      0.00000
     99      11.0510      0.00000
    100      11.0599      0.00000
    101      11.1076      0.00000
    102      11.1542      0.00000
    103      11.2897      0.00000
    104      11.5311      0.00000
    105      12.0118      0.00000
    106      12.0919      0.00000
    107      12.1532      0.00000
    108      12.2990      0.00000
    109      12.4947      0.00000
    110      12.5372      0.00000
    111      12.6232      0.00000
    112      12.8202      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8431      1.00000
      2      -7.3909      1.00000
      3      -7.2938      1.00000
      4      -6.6853      1.00000
      5      -6.0540      1.00000
      6      -5.9875      1.00000
      7      -5.6571      1.00000
      8      -5.5749      1.00000
      9      -5.4827      1.00000
     10      -5.4700      1.00000
     11      -5.3172      1.00000
     12      -5.2785      1.00000
     13      -4.9609      1.00000
     14      -4.9024      1.00000
     15      -4.7576      1.00000
     16      -4.6682      1.00000
     17      -4.5995      1.00000
     18      -4.5816      1.00000
     19      -4.3531      1.00000
     20      -4.2700      1.00000
     21      -4.1487      1.00000
     22      -4.1128      1.00000
     23      -4.0814      1.00000
     24      -4.0545      1.00000
     25      -3.8761      1.00000
     26      -3.6591      1.00000
     27      -3.5803      1.00000
     28      -3.5395      1.00000
     29      -3.4505      1.00000
     30      -3.3228      1.00000
     31      -3.3048      1.00000
     32      -3.2484      1.00000
     33      -3.1559      1.00000
     34      -3.0090      1.00000
     35      -2.9853      1.00000
     36      -2.9306      1.00000
     37      -2.9040      1.00000
     38      -2.8747      1.00000
     39      -2.7786      1.00000
     40      -2.6117      1.00000
     41      -2.5513      1.00000
     42      -2.4454      1.00000
     43      -2.3944      1.00000
     44      -2.0975      1.00000
     45      -2.0463      1.00000
     46      -1.9931      1.00000
     47      -1.8109      1.00000
     48      -1.7873      1.00000
     49      -1.7133      1.00000
     50      -1.6743      1.00000
     51      -1.5904      1.00000
     52      -1.5284      1.00000
     53      -1.5059      1.00000
     54      -1.4074      1.00000
     55      -1.3810      1.00000
     56      -1.2310      1.00000
     57      -0.8533      1.00000
     58      -0.7861      1.00000
     59      -0.7737      1.00000
     60      -0.6750      1.00000
     61      -0.4848      1.00000
     62      -0.4014      1.00000
     63      -0.1572      1.00000
     64      -0.0753      0.99999
     65       0.0300      0.89423
     66       0.1644      0.00534
     67       0.2175      0.00002
     68       0.5441      0.00000
     69       1.5651      0.00000
     70       2.1202      0.00000
     71       2.1948      0.00000
     72       2.2422      0.00000
     73       3.0413      0.00000
     74       3.0602      0.00000
     75       4.5842      0.00000
     76       4.7280      0.00000
     77       4.8644      0.00000
     78       5.4831      0.00000
     79       6.3921      0.00000
     80       6.8714      0.00000
     81       7.3180      0.00000
     82       7.4626      0.00000
     83       7.5377      0.00000
     84       7.6046      0.00000
     85       7.8712      0.00000
     86       7.9865      0.00000
     87       8.0169      0.00000
     88       8.0454      0.00000
     89       8.3196      0.00000
     90       8.6214      0.00000
     91       9.2120      0.00000
     92       9.4600      0.00000
     93       9.4900      0.00000
     94       9.6732      0.00000
     95       9.7414      0.00000
     96       9.8991      0.00000
     97      10.0414      0.00000
     98      10.1093      0.00000
     99      10.5249      0.00000
    100      10.6968      0.00000
    101      11.0309      0.00000
    102      11.1645      0.00000
    103      11.4845      0.00000
    104      11.5711      0.00000
    105      11.9126      0.00000
    106      12.1517      0.00000
    107      12.3006      0.00000
    108      12.5691      0.00000
    109      12.6110      0.00000
    110      12.7451      0.00000
    111      12.8271      0.00000
    112      12.8978      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8431      1.00000
      2      -7.3950      1.00000
      3      -7.2987      1.00000
      4      -6.6664      1.00000
      5      -6.0453      1.00000
      6      -6.0217      1.00000
      7      -5.6327      1.00000
      8      -5.5552      1.00000
      9      -5.4834      1.00000
     10      -5.4568      1.00000
     11      -5.3203      1.00000
     12      -5.2718      1.00000
     13      -4.9777      1.00000
     14      -4.9016      1.00000
     15      -4.8423      1.00000
     16      -4.6871      1.00000
     17      -4.5971      1.00000
     18      -4.5667      1.00000
     19      -4.3726      1.00000
     20      -4.2885      1.00000
     21      -4.1313      1.00000
     22      -4.1130      1.00000
     23      -4.0975      1.00000
     24      -4.0067      1.00000
     25      -3.8019      1.00000
     26      -3.6585      1.00000
     27      -3.6013      1.00000
     28      -3.5295      1.00000
     29      -3.4380      1.00000
     30      -3.3172      1.00000
     31      -3.3071      1.00000
     32      -3.2494      1.00000
     33      -3.1575      1.00000
     34      -3.0062      1.00000
     35      -2.9807      1.00000
     36      -2.9341      1.00000
     37      -2.9043      1.00000
     38      -2.8650      1.00000
     39      -2.7542      1.00000
     40      -2.6132      1.00000
     41      -2.5596      1.00000
     42      -2.4782      1.00000
     43      -2.4474      1.00000
     44      -2.0896      1.00000
     45      -2.0477      1.00000
     46      -1.9873      1.00000
     47      -1.8050      1.00000
     48      -1.7860      1.00000
     49      -1.7091      1.00000
     50      -1.6711      1.00000
     51      -1.5907      1.00000
     52      -1.5353      1.00000
     53      -1.4928      1.00000
     54      -1.4090      1.00000
     55      -1.3890      1.00000
     56      -1.2275      1.00000
     57      -0.8559      1.00000
     58      -0.7764      1.00000
     59      -0.7707      1.00000
     60      -0.6765      1.00000
     61      -0.4855      1.00000
     62      -0.3951      1.00000
     63      -0.1632      1.00000
     64      -0.0790      0.99999
     65       0.0295      0.89629
     66       0.1676      0.00411
     67       0.2222      0.00001
     68       0.5356      0.00000
     69       1.5648      0.00000
     70       2.1200      0.00000
     71       2.1933      0.00000
     72       2.2386      0.00000
     73       3.0384      0.00000
     74       3.0636      0.00000
     75       4.5466      0.00000
     76       4.7513      0.00000
     77       4.8624      0.00000
     78       5.5046      0.00000
     79       6.4071      0.00000
     80       6.8681      0.00000
     81       7.3189      0.00000
     82       7.4793      0.00000
     83       7.5306      0.00000
     84       7.6077      0.00000
     85       7.8649      0.00000
     86       8.0105      0.00000
     87       8.0159      0.00000
     88       8.0373      0.00000
     89       8.3495      0.00000
     90       8.5568      0.00000
     91       9.1618      0.00000
     92       9.4305      0.00000
     93       9.5569      0.00000
     94       9.6888      0.00000
     95       9.7537      0.00000
     96       9.9311      0.00000
     97      10.0524      0.00000
     98      10.0642      0.00000
     99      10.4860      0.00000
    100      10.6688      0.00000
    101      11.0321      0.00000
    102      11.1512      0.00000
    103      11.4100      0.00000
    104      11.6497      0.00000
    105      11.9569      0.00000
    106      12.1833      0.00000
    107      12.3396      0.00000
    108      12.5252      0.00000
    109      12.7278      0.00000
    110      12.7558      0.00000
    111      12.7951      0.00000
    112      12.8691      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8433      1.00000
      2      -7.3959      1.00000
      3      -7.2928      1.00000
      4      -6.6686      1.00000
      5      -6.0547      1.00000
      6      -6.0175      1.00000
      7      -5.6491      1.00000
      8      -5.5697      1.00000
      9      -5.4799      1.00000
     10      -5.4603      1.00000
     11      -5.3309      1.00000
     12      -5.2424      1.00000
     13      -4.9632      1.00000
     14      -4.8974      1.00000
     15      -4.8013      1.00000
     16      -4.6933      1.00000
     17      -4.6013      1.00000
     18      -4.5585      1.00000
     19      -4.3699      1.00000
     20      -4.2118      1.00000
     21      -4.1759      1.00000
     22      -4.1035      1.00000
     23      -4.0849      1.00000
     24      -3.9586      1.00000
     25      -3.9026      1.00000
     26      -3.7282      1.00000
     27      -3.5717      1.00000
     28      -3.5095      1.00000
     29      -3.4360      1.00000
     30      -3.3167      1.00000
     31      -3.3065      1.00000
     32      -3.2467      1.00000
     33      -3.1504      1.00000
     34      -3.0024      1.00000
     35      -2.9849      1.00000
     36      -2.9503      1.00000
     37      -2.9049      1.00000
     38      -2.8748      1.00000
     39      -2.7476      1.00000
     40      -2.6223      1.00000
     41      -2.6069      1.00000
     42      -2.5086      1.00000
     43      -2.4430      1.00000
     44      -2.1562      1.00000
     45      -2.0618      1.00000
     46      -2.0160      1.00000
     47      -1.7960      1.00000
     48      -1.7867      1.00000
     49      -1.7004      1.00000
     50      -1.6842      1.00000
     51      -1.5863      1.00000
     52      -1.5279      1.00000
     53      -1.4045      1.00000
     54      -1.3943      1.00000
     55      -1.3781      1.00000
     56      -0.9912      1.00000
     57      -0.9763      1.00000
     58      -0.8318      1.00000
     59      -0.7682      1.00000
     60      -0.7586      1.00000
     61      -0.4504      1.00000
     62      -0.3196      1.00000
     63      -0.1579      1.00000
     64      -0.1141      1.00000
     65       0.0292      0.89814
     66       0.1708      0.00312
     67       0.2219      0.00001
     68       0.5350      0.00000
     69       1.5997      0.00000
     70       2.0996      0.00000
     71       2.1808      0.00000
     72       2.2094      0.00000
     73       3.0058      0.00000
     74       3.0724      0.00000
     75       4.5588      0.00000
     76       4.6685      0.00000
     77       4.8671      0.00000
     78       5.4759      0.00000
     79       6.4768      0.00000
     80       6.7780      0.00000
     81       7.4435      0.00000
     82       7.4616      0.00000
     83       7.4977      0.00000
     84       7.5342      0.00000
     85       7.8050      0.00000
     86       8.0067      0.00000
     87       8.0217      0.00000
     88       8.0437      0.00000
     89       8.3461      0.00000
     90       8.7062      0.00000
     91       9.1992      0.00000
     92       9.4060      0.00000
     93       9.5887      0.00000
     94       9.7500      0.00000
     95       9.7977      0.00000
     96       9.8536      0.00000
     97      10.0257      0.00000
     98      10.2400      0.00000
     99      10.5265      0.00000
    100      10.7177      0.00000
    101      11.1128      0.00000
    102      11.2527      0.00000
    103      11.4678      0.00000
    104      11.6988      0.00000
    105      11.9198      0.00000
    106      12.1272      0.00000
    107      12.4123      0.00000
    108      12.4678      0.00000
    109      12.6297      0.00000
    110      12.7422      0.00000
    111      12.8611      0.00000
    112      12.8869      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.003
  0.005  -6.515   0.003  -0.002  -0.012   0.005  -6.617   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.604
 -0.007  -0.002   0.006  -6.516   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.789   0.005  -0.003  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.617   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.003   0.003  -6.604   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.618   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.501   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.499   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.852   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.771   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.544   0.019  -0.067  -0.183  -0.007  -1.711  -0.013   0.045   0.007   0.005  -0.007   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.624   0.071  -0.049  -0.210  -0.011  -2.689  -0.045   0.033   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.067   0.071   4.464   0.135  -0.040   0.048  -0.046  -2.922  -0.087   0.028   1.041  -0.174   0.005  -0.380   0.000   0.000
 -0.183  -0.049   0.135   4.576   0.014   0.021   0.033  -0.085  -2.656  -0.008   0.053  -0.021  -0.000  -0.009  -0.278   0.000
 -0.007  -0.210  -0.040   0.014   2.551   0.005   0.027   0.026  -0.011  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.711  -0.011   0.048   0.021   0.005   2.470   0.008  -0.033   0.108  -0.003   0.005  -0.001  -0.001   0.000   0.056   0.000
 -0.013  -2.689  -0.046   0.033   0.027   0.008   2.641   0.030  -0.022   0.095  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.045  -0.045  -2.922  -0.085   0.026  -0.033   0.030   3.157   0.056  -0.018  -0.832   0.083  -0.003   0.419  -0.001   0.000
  0.007   0.033  -0.087  -2.656  -0.011   0.108  -0.022   0.056   2.618   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.039   0.028  -0.008  -1.716  -0.003   0.095  -0.018   0.006   2.473   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.007   0.029   1.041   0.053  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001   0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.001   0.000  -0.278   0.001   0.056   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.119   0.034   0.063  -0.116  -0.017  -0.073  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.061  -0.002   0.035   0.005  -0.019  -0.034   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.119  -0.002   0.187  -0.008   0.072  -0.080   0.001  -0.109   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.035  -0.008   0.097   0.028  -0.023  -0.022   0.005  -0.056  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.005   0.072   0.028   0.111  -0.043  -0.003  -0.044  -0.017  -0.066   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.019  -0.080  -0.023  -0.043   0.068   0.011   0.048   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.034   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073   0.001  -0.109   0.005  -0.044   0.048  -0.001   0.058  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.022   0.005  -0.056  -0.017   0.013   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.066   0.029   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.144        -0.076
    CHARGE:  cpu time      0.4059: real time      0.4061
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7265: real time      2.7268
    STRESS:  cpu time      4.4799: real time      4.4805
    FORCOR:  cpu time      0.0612: real time      0.0612
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1060: real time      0.1060
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35540.99950 35461.55000-42206.78139    -0.88916     0.20979    19.62921
  Hartree 37546.00781 37530.88128-36804.18019    -0.21379     0.15114     1.89474
  E(xc)    -562.80239  -563.17062  -568.84058    -0.00674    -0.00688     0.09537
  Local  -75300.08387-75229.44939 76680.70935     0.80837    -0.48781   -15.61933
  n-local    19.29274    19.48550    19.08261    -0.01753    -0.00521    -0.32446
  augment   623.15134   624.83892   665.86247     0.05775     0.05901    -0.17778
  Kinetic  1843.19123  1865.94844  1952.84538     0.29760     0.11214    -5.36199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12097   -18.79321     9.82033     0.03651     0.03220     0.13576
  in kB     -56.07567   -55.11444    28.79986     0.10706     0.09442     0.39813
  external pressure =      -27.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.637E-01 0.251E-01 0.187E+04   -.115E+00 -.462E-01 -.187E+04   0.308E-01 0.152E-01 -.118E+01   0.130E-02 0.942E-03 0.531E-03
   -.691E-01 -.711E-02 0.187E+04   0.115E+00 -.433E-01 -.187E+04   -.264E-01 0.324E-01 -.118E+01   -.128E-02 0.842E-03 0.848E-03
   -.360E-01 -.520E-01 0.187E+04   0.271E-02 0.111E+00 -.187E+04   0.215E-01 -.353E-01 -.125E+01   -.782E-04 -.164E-02 0.401E-03
   0.182E-01 0.111E-01 0.187E+04   -.260E-02 -.214E-01 -.187E+04   -.652E-02 0.737E-02 -.231E+01   0.782E-04 -.144E-03 -.113E-02
   0.206E+00 0.200E+01 0.116E+03   -.217E+00 -.239E+01 -.116E+03   0.128E-01 0.386E+00 0.933E+00   -.105E-02 -.716E-03 0.609E-03
   -.226E+00 -.386E+00 0.117E+03   0.238E+00 0.372E+00 -.117E+03   -.816E-02 0.285E-01 0.100E+01   0.817E-03 -.160E-03 0.264E-03
   -.209E+01 -.975E+00 0.116E+03   0.239E+01 0.117E+01 -.116E+03   -.294E+00 -.208E+00 0.824E+00   0.608E-03 0.108E-02 0.839E-03
   0.207E+01 -.690E+00 0.117E+03   -.240E+01 0.885E+00 -.116E+03   0.320E+00 -.205E+00 0.896E+00   -.514E-03 -.165E-03 0.203E-03
   -.497E+01 0.247E+00 -.148E+04   0.515E+01 -.240E+00 0.149E+04   -.207E+00 -.138E-02 -.235E+01   -.465E-02 -.320E-03 0.769E-02
   0.166E+00 -.178E+01 -.160E+04   -.329E+00 0.168E+01 0.160E+04   0.174E+00 0.101E+00 0.679E+00   0.466E-02 0.268E-02 0.613E-02
   -.130E+01 0.122E+01 -.160E+04   0.119E+01 -.124E+01 0.160E+04   0.867E-01 0.279E-01 0.100E+01   0.411E-02 -.497E-03 0.627E-02
   0.163E+01 0.660E+00 -.161E+04   -.159E+01 -.525E+00 0.160E+04   -.578E-01 -.151E+00 0.100E+01   0.162E-02 -.302E-02 0.657E-02
   0.486E+02 -.579E+00 -.139E+04   -.878E+02 0.971E+00 0.140E+04   0.392E+02 -.389E+00 -.102E+02   0.264E-02 0.297E-03 -.111E-02
   -.758E+02 0.627E+00 -.250E+03   0.834E+02 -.693E+00 0.253E+03   -.756E+01 0.643E-01 -.302E+01   -.709E-03 -.108E-04 -.314E-03
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.328E+00 0.152E+02   -.142E-13 -.433E-14 0.398E-12   0.317E+02 -.327E+00 -.152E+02   0.756E-02 -.824E-03 0.278E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.018837     -0.004984     -0.944481
      4.15779      0.80017      8.00000         0.017893     -0.017133     -0.936024
      2.77186      3.20067      8.00000        -0.011902      0.022045     -0.989549
      5.54372      3.20067      8.00000         0.009160     -0.003097     -1.575548
      5.54372      1.60033     10.26321         0.000437      0.000068      1.169723
      2.77186      1.60033     10.26321         0.004823      0.013935      0.995523
      6.92965      4.00083     10.26321         0.002703     -0.009700      1.140478
      4.15779      4.00083     10.26321        -0.011065     -0.010265      1.157538
      0.00297      0.00091     12.73772        -0.032675      0.006046     -0.032516
      5.54166      4.79977     12.66076         0.015229      0.008780      0.003870
      6.92859      2.40223     12.66461        -0.010181      0.011383      0.005543
      4.15992      2.40368     12.66711        -0.011506     -0.018680      0.003094
      5.41098      0.00655     14.72091        -0.003869      0.003268      0.005326
      3.55661      4.79965     15.06162         0.049791     -0.001667     -0.002976
 -----------------------------------------------------------------------------------
    total drift:                               -0.000701      0.000113     -0.000101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26521894 eV

  energy  without entropy=      -80.24001325  energy(sigma->0) =      -80.25261610
 d Force = 0.9049393E-04[ 0.779E-04, 0.103E-03]  d Energy = 0.8947127E-04 0.102E-05
 d Force =-0.1820993E+01[-0.182E+01,-0.182E+01]  d Ewald  =-0.1820992E+01-0.625E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0457: real time      3.0469


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000089  1 .order   -0.000090   -0.000103   -0.000078
  (g-gl).g = 0.309E-03      g.g   = 0.210E-03  gl.gl    = 0.329E-03
 g(Force)  = 0.210E-03   g(Stress)= 0.000E+00 ortho     =-0.116E-04
 gamma     =   0.94052
 trial     =   0.51687
 opt step  =   2.06749  (harmonic =   2.11391) maximal distance =0.00638272
 next E    =   -80.265340   (d E  =  -0.00021)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3070: real time      0.3071
    FEWALD:  cpu time      0.0116: real time      0.0116
    ORTHCH:  cpu time      0.3574: real time      0.3574
     LOOP+:  cpu time     48.0450: real time     48.0566


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1165: real time      0.1166
    SETDIJ:  cpu time      2.9100: real time      2.9105
     EDDAV:  cpu time      2.2637: real time      2.2643
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3357: real time      0.3357
    MIXING:  cpu time      0.1020: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time      5.7288: real time      5.7300

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1039393E-03  (-0.1679353E-01)
 number of electron     127.0000010 magnetization       1.1500500
 augmentation part       37.9335282 magnetization       0.5959751

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031631 electrons x Angstroem
 Tr[quadrupol]      -639.728931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000166 eV
 added-field ion interaction         -0.395571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69224E-02    rms(broyden)= 0.69044E-02
  rms(prec ) = 0.70618E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72693018
  Ewald energy   TEWEN  =     28801.24737495
  -Hartree energ DENC   =    -38278.14567134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99413159
  PAW double counting   =     11049.58470647   -10743.38069557
  entropy T*S    EENTRO =        -0.02524130
  eigenvalues    EBANDS =      -441.48462210
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26511429 eV

  energy without entropy =      -80.23987299  energy(sigma->0) =      -80.25249364


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.9055: real time      2.9061
     EDDAV:  cpu time      2.3699: real time      2.3704
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3575: real time      0.3575
    MIXING:  cpu time      0.1025: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      5.8483: real time      5.8494

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2228390E-03  (-0.2448578E-03)
 number of electron     127.0000010 magnetization       1.1499522
 augmentation part       37.9334601 magnetization       0.5979341

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031426 electrons x Angstroem
 Tr[quadrupol]      -639.729734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.393004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50979E-02    rms(broyden)= 0.50961E-02
  rms(prec ) = 0.54163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5858
  0.5858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72949864
  Ewald energy   TEWEN  =     28801.24737495
  -Hartree energ DENC   =    -38278.16372750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99393140
  PAW double counting   =     11049.99649783   -10743.79417432
  entropy T*S    EENTRO =        -0.02521627
  eigenvalues    EBANDS =      -441.46749469
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26533713 eV

  energy without entropy =      -80.24012086  energy(sigma->0) =      -80.25272900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1241: real time      0.1242
    SETDIJ:  cpu time      2.9078: real time      2.9083
     EDDAV:  cpu time      2.3668: real time      2.3673
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3357: real time      0.3357
    MIXING:  cpu time      0.1035: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      5.8387: real time      5.8399

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.9755357E-05  (-0.9678428E-05)
 number of electron     127.0000010 magnetization       1.1502414
 augmentation part       37.9335111 magnetization       0.5951031

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032461 electrons x Angstroem
 Tr[quadrupol]      -639.726903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000175 eV
 added-field ion interaction         -0.405947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47711E-02    rms(broyden)= 0.47711E-02
  rms(prec ) = 0.56631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  1.1080  0.3542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71654503
  Ewald energy   TEWEN  =     28801.24737495
  -Hartree energ DENC   =    -38278.09379020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99368652
  PAW double counting   =     11050.00715709   -10743.80543406
  entropy T*S    EENTRO =        -0.02524690
  eigenvalues    EBANDS =      -441.52361215
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26534689 eV

  energy without entropy =      -80.24009999  energy(sigma->0) =      -80.25272344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1101
    SETDIJ:  cpu time      2.9049: real time      2.9054
     EDDAV:  cpu time      2.3340: real time      2.3345
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1045: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time      5.7873: real time      5.7884

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6125316E-05  (-0.6320160E-05)
 number of electron     127.0000010 magnetization       1.1504398
 augmentation part       37.9338591 magnetization       0.5971728

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030964 electrons x Angstroem
 Tr[quadrupol]      -639.726990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000159 eV
 added-field ion interaction         -0.387229 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41247E-02    rms(broyden)= 0.41246E-02
  rms(prec ) = 0.54225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  1.3825  0.3945  0.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.73527850
  Ewald energy   TEWEN  =     28801.24737495
  -Hartree energ DENC   =    -38278.07501772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99344008
  PAW double counting   =     11050.05008648   -10743.84922070
  entropy T*S    EENTRO =        -0.02529566
  eigenvalues    EBANDS =      -441.55995952
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26534076 eV

  energy without entropy =      -80.24004510  energy(sigma->0) =      -80.25269293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1120
    SETDIJ:  cpu time      2.9077: real time      2.9083
     EDDAV:  cpu time      2.3466: real time      2.3475
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3330
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.8055: real time      5.8072

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1984441E-04  (-0.3801846E-05)
 number of electron     127.0000010 magnetization       1.1506230
 augmentation part       37.9334963 magnetization       0.5979153

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032244 electrons x Angstroem
 Tr[quadrupol]      -639.726826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000172 eV
 added-field ion interaction         -0.403237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27770E-02    rms(broyden)= 0.27769E-02
  rms(prec ) = 0.32674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8982
  2.2064  0.8737  0.3247  0.1879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71925781
  Ewald energy   TEWEN  =     28801.24737495
  -Hartree energ DENC   =    -38278.09058676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99360796
  PAW double counting   =     11050.11724172   -10743.91694699
  entropy T*S    EENTRO =        -0.02516778
  eigenvalues    EBANDS =      -441.52807467
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26532092 eV

  energy without entropy =      -80.24015314  energy(sigma->0) =      -80.25273703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9148: real time      2.9155
     EDDAV:  cpu time      2.3221: real time      2.3224
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3455: real time      0.3457
    MIXING:  cpu time      0.1091: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time      5.8041: real time      5.8054

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1038752E-05  (-0.1687802E-05)
 number of electron     127.0000010 magnetization       1.1507068
 augmentation part       37.9337299 magnetization       0.5971805

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031954 electrons x Angstroem
 Tr[quadrupol]      -639.725280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000169 eV
 added-field ion interaction         -0.399611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11038E-02    rms(broyden)= 0.11037E-02
  rms(prec ) = 0.11662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8439
  2.3798  0.9087  0.3943  0.3519  0.1845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72288638
  Ewald energy   TEWEN  =     28801.24737495
  -Hartree energ DENC   =    -38278.05616773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99399731
  PAW double counting   =     11050.16835481   -10743.96928427
  entropy T*S    EENTRO =        -0.02526600
  eigenvalues    EBANDS =      -441.56518817
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26531988 eV

  energy without entropy =      -80.24005388  energy(sigma->0) =      -80.25268688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9312: real time      2.9318
     EDDAV:  cpu time      2.1135: real time      2.1141
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1572: real time      5.1585

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6395712E-06  (-0.2044550E-06)
 number of electron     127.0000010 magnetization       1.1507068
 augmentation part       37.9337299 magnetization       0.5971805

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031944 electrons x Angstroem
 Tr[quadrupol]      -639.725247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000169 eV
 added-field ion interaction         -0.399481 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72301669
  Ewald energy   TEWEN  =     28801.24737495
  -Hartree energ DENC   =    -38278.05587467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99387448
  PAW double counting   =     11050.19288886   -10743.99383801
  entropy T*S    EENTRO =        -0.02522888
  eigenvalues    EBANDS =      -441.56550677
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26532052 eV

  energy without entropy =      -80.24009164  energy(sigma->0) =      -80.25270608


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7346       2 -73.7348       3 -73.7389       4 -73.7611       5 -74.1159
       6 -73.9371       7 -74.1117       8 -74.1116       9 -74.6271      10 -73.6287
      11 -73.6235      12 -73.6187      13 -75.2030      14 -38.9730
 
 
 
 E-fermi :   0.0739     XC(G=0):  -5.6138     alpha+bet : -5.6943

 val. band max:        0.0514524544   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0758644320   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0244119776
 Fermi energy:         0.0738629379

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8517      1.00000
      2      -9.1673      1.00000
      3      -7.5817      1.00000
      4      -7.0675      1.00000
      5      -6.8039      1.00000
      6      -6.5842      1.00000
      7      -6.5697      1.00000
      8      -6.4910      1.00000
      9      -6.3490      1.00000
     10      -6.3459      1.00000
     11      -6.2958      1.00000
     12      -5.9086      1.00000
     13      -5.9046      1.00000
     14      -5.8397      1.00000
     15      -5.7673      1.00000
     16      -5.7527      1.00000
     17      -5.6686      1.00000
     18      -4.6480      1.00000
     19      -4.5384      1.00000
     20      -4.1267      1.00000
     21      -3.9993      1.00000
     22      -3.9612      1.00000
     23      -3.8944      1.00000
     24      -3.7638      1.00000
     25      -3.6314      1.00000
     26      -3.6305      1.00000
     27      -3.5255      1.00000
     28      -3.3163      1.00000
     29      -3.3119      1.00000
     30      -3.1891      1.00000
     31      -3.1874      1.00000
     32      -2.9752      1.00000
     33      -2.9203      1.00000
     34      -2.8587      1.00000
     35      -2.8434      1.00000
     36      -2.4179      1.00000
     37      -2.2558      1.00000
     38      -2.2166      1.00000
     39      -1.9040      1.00000
     40      -1.5492      1.00000
     41      -1.4400      1.00000
     42      -1.4009      1.00000
     43      -1.3990      1.00000
     44      -1.3531      1.00000
     45      -1.3362      1.00000
     46      -1.3063      1.00000
     47      -0.9304      1.00000
     48      -0.7642      1.00000
     49      -0.6816      1.00000
     50      -0.6168      1.00000
     51      -0.3678      1.00000
     52      -0.3332      1.00000
     53      -0.2557      1.00000
     54      -0.1999      1.00000
     55      -0.1941      1.00000
     56      -0.1058      1.00000
     57      -0.1027      1.00000
     58       0.0447      0.79490
     59       0.0759      0.47743
     60       0.0769      0.46568
     61       0.2144      0.00003
     62       0.2649      0.00000
     63       0.2686      0.00000
     64       0.3908      0.00000
     65       0.3913      0.00000
     66       0.3919      0.00000
     67       0.4789      0.00000
     68       0.9864      0.00000
     69       1.1486      0.00000
     70       1.2808      0.00000
     71       1.6263      0.00000
     72       2.7232      0.00000
     73       2.7559      0.00000
     74       2.7832      0.00000
     75       2.7912      0.00000
     76       2.8182      0.00000
     77       2.8586      0.00000
     78       5.2385      0.00000
     79       5.6392      0.00000
     80       5.8549      0.00000
     81       5.8848      0.00000
     82       5.9481      0.00000
     83       6.0742      0.00000
     84       6.1079      0.00000
     85       6.3883      0.00000
     86       6.4435      0.00000
     87       6.8065      0.00000
     88       6.8605      0.00000
     89       7.7417      0.00000
     90       7.9428      0.00000
     91       8.5283      0.00000
     92       9.1812      0.00000
     93       9.4400      0.00000
     94       9.8252      0.00000
     95      10.1632      0.00000
     96      10.6192      0.00000
     97      10.7852      0.00000
     98      10.9038      0.00000
     99      11.0259      0.00000
    100      11.0417      0.00000
    101      11.0873      0.00000
    102      11.1410      0.00000
    103      11.2312      0.00000
    104      11.5194      0.00000
    105      11.9603      0.00000
    106      12.0241      0.00000
    107      12.0891      0.00000
    108      12.2099      0.00000
    109      12.4082      0.00000
    110      12.4487      0.00000
    111      12.5216      0.00000
    112      12.7138      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8503      1.00000
      2      -7.4109      1.00000
      3      -7.3181      1.00000
      4      -6.6921      1.00000
      5      -6.0759      1.00000
      6      -6.0135      1.00000
      7      -5.7069      1.00000
      8      -5.6438      1.00000
      9      -5.5212      1.00000
     10      -5.5168      1.00000
     11      -5.3641      1.00000
     12      -5.3269      1.00000
     13      -5.0474      1.00000
     14      -5.0088      1.00000
     15      -4.8138      1.00000
     16      -4.7122      1.00000
     17      -4.6408      1.00000
     18      -4.6221      1.00000
     19      -4.3899      1.00000
     20      -4.2999      1.00000
     21      -4.2213      1.00000
     22      -4.1734      1.00000
     23      -4.1434      1.00000
     24      -4.1120      1.00000
     25      -3.9425      1.00000
     26      -3.7107      1.00000
     27      -3.6102      1.00000
     28      -3.5899      1.00000
     29      -3.4918      1.00000
     30      -3.3732      1.00000
     31      -3.3356      1.00000
     32      -3.3012      1.00000
     33      -3.1847      1.00000
     34      -3.0516      1.00000
     35      -3.0223      1.00000
     36      -2.9731      1.00000
     37      -2.9415      1.00000
     38      -2.9112      1.00000
     39      -2.8279      1.00000
     40      -2.6566      1.00000
     41      -2.6208      1.00000
     42      -2.5264      1.00000
     43      -2.4244      1.00000
     44      -2.1801      1.00000
     45      -2.1562      1.00000
     46      -2.0743      1.00000
     47      -1.8505      1.00000
     48      -1.8384      1.00000
     49      -1.7485      1.00000
     50      -1.7308      1.00000
     51      -1.6302      1.00000
     52      -1.5840      1.00000
     53      -1.5404      1.00000
     54      -1.4590      1.00000
     55      -1.4464      1.00000
     56      -1.2929      1.00000
     57      -0.9106      1.00000
     58      -0.8745      1.00000
     59      -0.8218      1.00000
     60      -0.7356      1.00000
     61      -0.5321      1.00000
     62      -0.4644      1.00000
     63      -0.2107      1.00000
     64      -0.1299      1.00000
     65      -0.0406      0.99940
     66       0.0394      0.83532
     67       0.1253      0.07286
     68       0.4893      0.00000
     69       1.5142      0.00000
     70       2.0462      0.00000
     71       2.1312      0.00000
     72       2.1907      0.00000
     73       3.0141      0.00000
     74       3.0257      0.00000
     75       4.5599      0.00000
     76       4.6968      0.00000
     77       4.8271      0.00000
     78       5.4483      0.00000
     79       6.3717      0.00000
     80       6.8231      0.00000
     81       7.2583      0.00000
     82       7.4209      0.00000
     83       7.5026      0.00000
     84       7.5725      0.00000
     85       7.7693      0.00000
     86       7.8537      0.00000
     87       7.9845      0.00000
     88       8.0098      0.00000
     89       8.2888      0.00000
     90       8.5799      0.00000
     91       9.1665      0.00000
     92       9.4114      0.00000
     93       9.4626      0.00000
     94       9.6129      0.00000
     95       9.7012      0.00000
     96       9.8425      0.00000
     97       9.9738      0.00000
     98      10.0631      0.00000
     99      10.4990      0.00000
    100      10.6252      0.00000
    101      10.9114      0.00000
    102      11.0372      0.00000
    103      11.4446      0.00000
    104      11.5360      0.00000
    105      11.8525      0.00000
    106      12.1036      0.00000
    107      12.2510      0.00000
    108      12.5149      0.00000
    109      12.5561      0.00000
    110      12.6844      0.00000
    111      12.7711      0.00000
    112      12.8580      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8503      1.00000
      2      -7.4156      1.00000
      3      -7.3220      1.00000
      4      -6.6730      1.00000
      5      -6.0668      1.00000
      6      -6.0486      1.00000
      7      -5.6869      1.00000
      8      -5.6171      1.00000
      9      -5.5235      1.00000
     10      -5.5031      1.00000
     11      -5.3672      1.00000
     12      -5.3197      1.00000
     13      -5.0578      1.00000
     14      -5.0079      1.00000
     15      -4.9016      1.00000
     16      -4.7310      1.00000
     17      -4.6355      1.00000
     18      -4.6064      1.00000
     19      -4.4273      1.00000
     20      -4.3184      1.00000
     21      -4.2068      1.00000
     22      -4.1739      1.00000
     23      -4.1275      1.00000
     24      -4.0912      1.00000
     25      -3.8637      1.00000
     26      -3.7073      1.00000
     27      -3.6312      1.00000
     28      -3.5838      1.00000
     29      -3.4753      1.00000
     30      -3.3670      1.00000
     31      -3.3420      1.00000
     32      -3.3058      1.00000
     33      -3.1847      1.00000
     34      -3.0481      1.00000
     35      -3.0156      1.00000
     36      -2.9776      1.00000
     37      -2.9424      1.00000
     38      -2.9015      1.00000
     39      -2.8039      1.00000
     40      -2.6608      1.00000
     41      -2.6243      1.00000
     42      -2.5276      1.00000
     43      -2.5096      1.00000
     44      -2.1749      1.00000
     45      -2.1581      1.00000
     46      -2.0659      1.00000
     47      -1.8519      1.00000
     48      -1.8307      1.00000
     49      -1.7425      1.00000
     50      -1.7297      1.00000
     51      -1.6289      1.00000
     52      -1.5912      1.00000
     53      -1.5268      1.00000
     54      -1.4604      1.00000
     55      -1.4560      1.00000
     56      -1.2891      1.00000
     57      -0.9144      1.00000
     58      -0.8626      1.00000
     59      -0.8207      1.00000
     60      -0.7355      1.00000
     61      -0.5332      1.00000
     62      -0.4567      1.00000
     63      -0.2153      1.00000
     64      -0.1366      1.00000
     65      -0.0416      0.99945
     66       0.0416      0.81954
     67       0.1327      0.04802
     68       0.4826      0.00000
     69       1.5140      0.00000
     70       2.0459      0.00000
     71       2.1303      0.00000
     72       2.1867      0.00000
     73       3.0140      0.00000
     74       3.0269      0.00000
     75       4.5226      0.00000
     76       4.7200      0.00000
     77       4.8252      0.00000
     78       5.4733      0.00000
     79       6.3834      0.00000
     80       6.8216      0.00000
     81       7.2612      0.00000
     82       7.4413      0.00000
     83       7.4952      0.00000
     84       7.5726      0.00000
     85       7.7564      0.00000
     86       7.8835      0.00000
     87       7.9793      0.00000
     88       8.0006      0.00000
     89       8.3199      0.00000
     90       8.5204      0.00000
     91       9.1235      0.00000
     92       9.3776      0.00000
     93       9.5169      0.00000
     94       9.6369      0.00000
     95       9.6965      0.00000
     96       9.8762      0.00000
     97       9.9878      0.00000
     98      10.0203      0.00000
     99      10.4558      0.00000
    100      10.6146      0.00000
    101      10.9242      0.00000
    102      11.0095      0.00000
    103      11.3549      0.00000
    104      11.6069      0.00000
    105      11.9150      0.00000
    106      12.1372      0.00000
    107      12.2911      0.00000
    108      12.4745      0.00000
    109      12.6634      0.00000
    110      12.6972      0.00000
    111      12.7346      0.00000
    112      12.8346      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8505      1.00000
      2      -7.4160      1.00000
      3      -7.3161      1.00000
      4      -6.6756      1.00000
      5      -6.0749      1.00000
      6      -6.0442      1.00000
      7      -5.6994      1.00000
      8      -5.6338      1.00000
      9      -5.5222      1.00000
     10      -5.5044      1.00000
     11      -5.3774      1.00000
     12      -5.2912      1.00000
     13      -5.0494      1.00000
     14      -5.0029      1.00000
     15      -4.8589      1.00000
     16      -4.7362      1.00000
     17      -4.6426      1.00000
     18      -4.5983      1.00000
     19      -4.4148      1.00000
     20      -4.2622      1.00000
     21      -4.2336      1.00000
     22      -4.1733      1.00000
     23      -4.1217      1.00000
     24      -4.0268      1.00000
     25      -3.9561      1.00000
     26      -3.7861      1.00000
     27      -3.6000      1.00000
     28      -3.5666      1.00000
     29      -3.4732      1.00000
     30      -3.3695      1.00000
     31      -3.3364      1.00000
     32      -3.3018      1.00000
     33      -3.1780      1.00000
     34      -3.0459      1.00000
     35      -3.0248      1.00000
     36      -2.9933      1.00000
     37      -2.9428      1.00000
     38      -2.9104      1.00000
     39      -2.7974      1.00000
     40      -2.6599      1.00000
     41      -2.6538      1.00000
     42      -2.5601      1.00000
     43      -2.5239      1.00000
     44      -2.2150      1.00000
     45      -2.1653      1.00000
     46      -2.1416      1.00000
     47      -1.8496      1.00000
     48      -1.8213      1.00000
     49      -1.7529      1.00000
     50      -1.7270      1.00000
     51      -1.6239      1.00000
     52      -1.5846      1.00000
     53      -1.4575      1.00000
     54      -1.4567      1.00000
     55      -1.4155      1.00000
     56      -1.0557      1.00000
     57      -1.0374      1.00000
     58      -0.8968      1.00000
     59      -0.8420      1.00000
     60      -0.8143      1.00000
     61      -0.5031      1.00000
     62      -0.3693      1.00000
     63      -0.2130      1.00000
     64      -0.1731      1.00000
     65      -0.0423      0.99949
     66       0.0515      0.73692
     67       0.1311      0.05282
     68       0.4820      0.00000
     69       1.5502      0.00000
     70       2.0370      0.00000
     71       2.1171      0.00000
     72       2.1500      0.00000
     73       2.9835      0.00000
     74       3.0342      0.00000
     75       4.5300      0.00000
     76       4.6451      0.00000
     77       4.8289      0.00000
     78       5.4403      0.00000
     79       6.4492      0.00000
     80       6.7399      0.00000
     81       7.3881      0.00000
     82       7.4224      0.00000
     83       7.4579      0.00000
     84       7.4955      0.00000
     85       7.6987      0.00000
     86       7.8719      0.00000
     87       7.9903      0.00000
     88       8.0168      0.00000
     89       8.3163      0.00000
     90       8.6660      0.00000
     91       9.1458      0.00000
     92       9.3599      0.00000
     93       9.5517      0.00000
     94       9.6824      0.00000
     95       9.7625      0.00000
     96       9.7812      0.00000
     97       9.9701      0.00000
     98      10.2024      0.00000
     99      10.4855      0.00000
    100      10.6719      0.00000
    101      10.9670      0.00000
    102      11.1192      0.00000
    103      11.4452      0.00000
    104      11.6659      0.00000
    105      11.8667      0.00000
    106      12.0784      0.00000
    107      12.3730      0.00000
    108      12.4075      0.00000
    109      12.5856      0.00000
    110      12.6764      0.00000
    111      12.7970      0.00000
    112      12.8585      0.00000
 Fermi energy:         0.0738629379

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8393      1.00000
      2      -9.1510      1.00000
      3      -7.5746      1.00000
      4      -7.0219      1.00000
      5      -6.7726      1.00000
      6      -6.5029      1.00000
      7      -6.4791      1.00000
      8      -6.4223      1.00000
      9      -6.3160      1.00000
     10      -6.3133      1.00000
     11      -6.2586      1.00000
     12      -5.8908      1.00000
     13      -5.8871      1.00000
     14      -5.8222      1.00000
     15      -5.7101      1.00000
     16      -5.6949      1.00000
     17      -5.6109      1.00000
     18      -4.6241      1.00000
     19      -4.5180      1.00000
     20      -4.1024      1.00000
     21      -3.9497      1.00000
     22      -3.8985      1.00000
     23      -3.8265      1.00000
     24      -3.6888      1.00000
     25      -3.5081      1.00000
     26      -3.5067      1.00000
     27      -3.4618      1.00000
     28      -3.2628      1.00000
     29      -3.2565      1.00000
     30      -3.1632      1.00000
     31      -3.1614      1.00000
     32      -2.9508      1.00000
     33      -2.8533      1.00000
     34      -2.7896      1.00000
     35      -2.7867      1.00000
     36      -2.3819      1.00000
     37      -2.2326      1.00000
     38      -2.1916      1.00000
     39      -1.8335      1.00000
     40      -1.5177      1.00000
     41      -1.3935      1.00000
     42      -1.3305      1.00000
     43      -1.3282      1.00000
     44      -1.3144      1.00000
     45      -1.2737      1.00000
     46      -1.2324      1.00000
     47      -0.8867      1.00000
     48      -0.7330      1.00000
     49      -0.6524      1.00000
     50      -0.5704      1.00000
     51      -0.2989      1.00000
     52      -0.2677      1.00000
     53      -0.2010      1.00000
     54      -0.1509      1.00000
     55      -0.1451      1.00000
     56      -0.0402      0.99937
     57      -0.0381      0.99923
     58       0.2031      0.00013
     59       0.2156      0.00003
     60       0.2184      0.00002
     61       0.2636      0.00000
     62       0.2999      0.00000
     63       0.3036      0.00000
     64       0.4349      0.00000
     65       0.4720      0.00000
     66       0.4750      0.00000
     67       0.5017      0.00000
     68       1.0043      0.00000
     69       1.1560      0.00000
     70       1.2909      0.00000
     71       1.6424      0.00000
     72       2.7562      0.00000
     73       2.7993      0.00000
     74       2.8174      0.00000
     75       2.8359      0.00000
     76       2.8750      0.00000
     77       2.8993      0.00000
     78       5.3000      0.00000
     79       5.6925      0.00000
     80       5.8824      0.00000
     81       5.9135      0.00000
     82       6.0090      0.00000
     83       6.1039      0.00000
     84       6.1328      0.00000
     85       6.4853      0.00000
     86       6.5582      0.00000
     87       6.8634      0.00000
     88       6.9115      0.00000
     89       7.7844      0.00000
     90       8.0481      0.00000
     91       8.6140      0.00000
     92       9.2009      0.00000
     93       9.4528      0.00000
     94       9.8445      0.00000
     95      10.1942      0.00000
     96      10.6420      0.00000
     97      10.8226      0.00000
     98      10.9578      0.00000
     99      11.0554      0.00000
    100      11.0625      0.00000
    101      11.1115      0.00000
    102      11.1581      0.00000
    103      11.3033      0.00000
    104      11.5454      0.00000
    105      12.0246      0.00000
    106      12.1124      0.00000
    107      12.1749      0.00000
    108      12.3284      0.00000
    109      12.5170      0.00000
    110      12.5633      0.00000
    111      12.6528      0.00000
    112      12.8333      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8379      1.00000
      2      -7.3913      1.00000
      3      -7.2956      1.00000
      4      -6.6806      1.00000
      5      -6.0557      1.00000
      6      -5.9884      1.00000
      7      -5.6578      1.00000
      8      -5.5764      1.00000
      9      -5.4835      1.00000
     10      -5.4712      1.00000
     11      -5.3190      1.00000
     12      -5.2804      1.00000
     13      -4.9617      1.00000
     14      -4.9034      1.00000
     15      -4.7585      1.00000
     16      -4.6688      1.00000
     17      -4.6008      1.00000
     18      -4.5842      1.00000
     19      -4.3537      1.00000
     20      -4.2710      1.00000
     21      -4.1504      1.00000
     22      -4.1142      1.00000
     23      -4.0826      1.00000
     24      -4.0566      1.00000
     25      -3.8763      1.00000
     26      -3.6588      1.00000
     27      -3.5786      1.00000
     28      -3.5415      1.00000
     29      -3.4523      1.00000
     30      -3.3246      1.00000
     31      -3.3051      1.00000
     32      -3.2492      1.00000
     33      -3.1571      1.00000
     34      -3.0099      1.00000
     35      -2.9870      1.00000
     36      -2.9309      1.00000
     37      -2.9050      1.00000
     38      -2.8757      1.00000
     39      -2.7793      1.00000
     40      -2.6121      1.00000
     41      -2.5528      1.00000
     42      -2.4472      1.00000
     43      -2.3947      1.00000
     44      -2.0985      1.00000
     45      -2.0465      1.00000
     46      -1.9935      1.00000
     47      -1.8122      1.00000
     48      -1.7878      1.00000
     49      -1.7146      1.00000
     50      -1.6745      1.00000
     51      -1.5913      1.00000
     52      -1.5291      1.00000
     53      -1.5067      1.00000
     54      -1.4082      1.00000
     55      -1.3816      1.00000
     56      -1.2313      1.00000
     57      -0.8532      1.00000
     58      -0.7860      1.00000
     59      -0.7749      1.00000
     60      -0.6756      1.00000
     61      -0.4854      1.00000
     62      -0.4015      1.00000
     63      -0.1572      1.00000
     64      -0.0749      0.99999
     65       0.0303      0.89116
     66       0.1641      0.00536
     67       0.2170      0.00003
     68       0.5440      0.00000
     69       1.5645      0.00000
     70       2.1199      0.00000
     71       2.1945      0.00000
     72       2.2425      0.00000
     73       3.0413      0.00000
     74       3.0591      0.00000
     75       4.5823      0.00000
     76       4.7284      0.00000
     77       4.8645      0.00000
     78       5.4836      0.00000
     79       6.3979      0.00000
     80       6.8846      0.00000
     81       7.3307      0.00000
     82       7.4606      0.00000
     83       7.5374      0.00000
     84       7.6241      0.00000
     85       7.8961      0.00000
     86       8.0127      0.00000
     87       8.0195      0.00000
     88       8.0550      0.00000
     89       8.3204      0.00000
     90       8.6277      0.00000
     91       9.2209      0.00000
     92       9.4686      0.00000
     93       9.4963      0.00000
     94       9.6871      0.00000
     95       9.7501      0.00000
     96       9.9170      0.00000
     97      10.0626      0.00000
     98      10.1264      0.00000
     99      10.5375      0.00000
    100      10.7064      0.00000
    101      11.0644      0.00000
    102      11.1972      0.00000
    103      11.4908      0.00000
    104      11.5830      0.00000
    105      11.9254      0.00000
    106      12.1619      0.00000
    107      12.3137      0.00000
    108      12.5773      0.00000
    109      12.6275      0.00000
    110      12.7615      0.00000
    111      12.8346      0.00000
    112      12.9044      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8379      1.00000
      2      -7.3958      1.00000
      3      -7.2998      1.00000
      4      -6.6617      1.00000
      5      -6.0469      1.00000
      6      -6.0228      1.00000
      7      -5.6336      1.00000
      8      -5.5556      1.00000
      9      -5.4850      1.00000
     10      -5.4577      1.00000
     11      -5.3214      1.00000
     12      -5.2733      1.00000
     13      -4.9790      1.00000
     14      -4.9022      1.00000
     15      -4.8434      1.00000
     16      -4.6881      1.00000
     17      -4.5981      1.00000
     18      -4.5683      1.00000
     19      -4.3746      1.00000
     20      -4.2897      1.00000
     21      -4.1328      1.00000
     22      -4.1135      1.00000
     23      -4.0982      1.00000
     24      -4.0087      1.00000
     25      -3.8041      1.00000
     26      -3.6601      1.00000
     27      -3.6045      1.00000
     28      -3.5292      1.00000
     29      -3.4390      1.00000
     30      -3.3175      1.00000
     31      -3.3091      1.00000
     32      -3.2506      1.00000
     33      -3.1582      1.00000
     34      -3.0069      1.00000
     35      -2.9808      1.00000
     36      -2.9352      1.00000
     37      -2.9051      1.00000
     38      -2.8653      1.00000
     39      -2.7547      1.00000
     40      -2.6145      1.00000
     41      -2.5614      1.00000
     42      -2.4792      1.00000
     43      -2.4482      1.00000
     44      -2.0899      1.00000
     45      -2.0489      1.00000
     46      -1.9880      1.00000
     47      -1.8057      1.00000
     48      -1.7870      1.00000
     49      -1.7093      1.00000
     50      -1.6717      1.00000
     51      -1.5912      1.00000
     52      -1.5359      1.00000
     53      -1.4935      1.00000
     54      -1.4099      1.00000
     55      -1.3894      1.00000
     56      -1.2276      1.00000
     57      -0.8564      1.00000
     58      -0.7769      1.00000
     59      -0.7708      1.00000
     60      -0.6764      1.00000
     61      -0.4855      1.00000
     62      -0.3953      1.00000
     63      -0.1637      1.00000
     64      -0.0794      0.99999
     65       0.0289      0.89825
     66       0.1679      0.00391
     67       0.2227      0.00001
     68       0.5356      0.00000
     69       1.5650      0.00000
     70       2.1193      0.00000
     71       2.1928      0.00000
     72       2.2389      0.00000
     73       3.0377      0.00000
     74       3.0632      0.00000
     75       4.5461      0.00000
     76       4.7522      0.00000
     77       4.8622      0.00000
     78       5.5059      0.00000
     79       6.4132      0.00000
     80       6.8809      0.00000
     81       7.3312      0.00000
     82       7.4816      0.00000
     83       7.5301      0.00000
     84       7.6276      0.00000
     85       7.8904      0.00000
     86       8.0159      0.00000
     87       8.0248      0.00000
     88       8.0584      0.00000
     89       8.3491      0.00000
     90       8.5622      0.00000
     91       9.1679      0.00000
     92       9.4393      0.00000
     93       9.5649      0.00000
     94       9.6997      0.00000
     95       9.7648      0.00000
     96       9.9493      0.00000
     97      10.0649      0.00000
     98      10.0832      0.00000
     99      10.4986      0.00000
    100      10.6795      0.00000
    101      11.0659      0.00000
    102      11.1841      0.00000
    103      11.4213      0.00000
    104      11.6629      0.00000
    105      11.9652      0.00000
    106      12.1948      0.00000
    107      12.3504      0.00000
    108      12.5367      0.00000
    109      12.7416      0.00000
    110      12.7699      0.00000
    111      12.8065      0.00000
    112      12.8762      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8381      1.00000
      2      -7.3964      1.00000
      3      -7.2941      1.00000
      4      -6.6638      1.00000
      5      -6.0560      1.00000
      6      -6.0191      1.00000
      7      -5.6498      1.00000
      8      -5.5706      1.00000
      9      -5.4810      1.00000
     10      -5.4614      1.00000
     11      -5.3322      1.00000
     12      -5.2444      1.00000
     13      -4.9639      1.00000
     14      -4.8981      1.00000
     15      -4.8025      1.00000
     16      -4.6945      1.00000
     17      -4.6021      1.00000
     18      -4.5610      1.00000
     19      -4.3707      1.00000
     20      -4.2128      1.00000
     21      -4.1775      1.00000
     22      -4.1042      1.00000
     23      -4.0857      1.00000
     24      -3.9602      1.00000
     25      -3.9035      1.00000
     26      -3.7289      1.00000
     27      -3.5726      1.00000
     28      -3.5100      1.00000
     29      -3.4391      1.00000
     30      -3.3181      1.00000
     31      -3.3072      1.00000
     32      -3.2479      1.00000
     33      -3.1515      1.00000
     34      -3.0033      1.00000
     35      -2.9856      1.00000
     36      -2.9513      1.00000
     37      -2.9057      1.00000
     38      -2.8751      1.00000
     39      -2.7480      1.00000
     40      -2.6244      1.00000
     41      -2.6074      1.00000
     42      -2.5094      1.00000
     43      -2.4441      1.00000
     44      -2.1566      1.00000
     45      -2.0624      1.00000
     46      -2.0168      1.00000
     47      -1.7971      1.00000
     48      -1.7875      1.00000
     49      -1.7011      1.00000
     50      -1.6843      1.00000
     51      -1.5873      1.00000
     52      -1.5285      1.00000
     53      -1.4055      1.00000
     54      -1.3945      1.00000
     55      -1.3788      1.00000
     56      -0.9917      1.00000
     57      -0.9762      1.00000
     58      -0.8317      1.00000
     59      -0.7686      1.00000
     60      -0.7595      1.00000
     61      -0.4505      1.00000
     62      -0.3198      1.00000
     63      -0.1582      1.00000
     64      -0.1143      1.00000
     65       0.0290      0.89755
     66       0.1707      0.00308
     67       0.2221      0.00001
     68       0.5354      0.00000
     69       1.5998      0.00000
     70       2.0991      0.00000
     71       2.1805      0.00000
     72       2.2092      0.00000
     73       3.0057      0.00000
     74       3.0715      0.00000
     75       4.5574      0.00000
     76       4.6689      0.00000
     77       4.8670      0.00000
     78       5.4765      0.00000
     79       6.4822      0.00000
     80       6.7902      0.00000
     81       7.4535      0.00000
     82       7.4765      0.00000
     83       7.5022      0.00000
     84       7.5353      0.00000
     85       7.8378      0.00000
     86       8.0116      0.00000
     87       8.0400      0.00000
     88       8.0539      0.00000
     89       8.3459      0.00000
     90       8.7114      0.00000
     91       9.2107      0.00000
     92       9.4125      0.00000
     93       9.5965      0.00000
     94       9.7628      0.00000
     95       9.8045      0.00000
     96       9.8849      0.00000
     97      10.0407      0.00000
     98      10.2518      0.00000
     99      10.5417      0.00000
    100      10.7290      0.00000
    101      11.1478      0.00000
    102      11.2826      0.00000
    103      11.4726      0.00000
    104      11.7120      0.00000
    105      11.9333      0.00000
    106      12.1410      0.00000
    107      12.4163      0.00000
    108      12.4839      0.00000
    109      12.6401      0.00000
    110      12.7575      0.00000
    111      12.8703      0.00000
    112      12.8920      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.003
  0.005  -6.516   0.003  -0.002  -0.012   0.005  -6.618   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.604
 -0.007  -0.002   0.006  -6.517   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.690  -0.001  -0.012  -0.003
 -6.789   0.005  -0.003  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.618   0.003  -0.002  -0.012   0.005  -6.703   0.003
 -0.003   0.003  -6.604   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.619   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.787  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.770   0.006   0.001
  0.006  -6.501   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.582
 -0.005   0.000   0.006  -6.500   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.770   0.006   0.001  -0.005   0.001  -6.852   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.689   0.003
  0.001   0.003  -6.582   0.005   0.000   0.001   0.003  -6.669
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.772   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.543   0.019  -0.069  -0.183  -0.008  -1.711  -0.013   0.046   0.007   0.005  -0.007   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.623   0.071  -0.050  -0.211  -0.011  -2.688  -0.045   0.034   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.069   0.071   4.463   0.134  -0.040   0.049  -0.046  -2.921  -0.087   0.028   1.041  -0.174   0.005  -0.380   0.000   0.000
 -0.183  -0.050   0.134   4.575   0.014   0.021   0.034  -0.085  -2.656  -0.008   0.053  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.211  -0.040   0.014   2.551   0.005   0.027   0.027  -0.010  -1.715  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.711  -0.011   0.049   0.021   0.005   2.470   0.008  -0.033   0.108  -0.004   0.005  -0.001  -0.001  -0.000   0.055   0.000
 -0.013  -2.688  -0.046   0.034   0.027   0.008   2.641   0.030  -0.023   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.045  -2.921  -0.085   0.027  -0.033   0.030   3.157   0.056  -0.019  -0.832   0.083  -0.003   0.419  -0.001   0.000
  0.007   0.034  -0.087  -2.656  -0.010   0.108  -0.023   0.056   2.618   0.006  -0.029   0.008   0.001   0.005   0.266   0.000
  0.005   0.039   0.028  -0.008  -1.715  -0.004   0.094  -0.019   0.006   2.473   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.007   0.029   1.041   0.053  -0.001   0.005  -0.015  -0.832  -0.029   0.001   2.416  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.005  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.001   0.000  -0.278   0.001   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.028   0.117   0.034   0.062  -0.116  -0.017  -0.072  -0.021  -0.042   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.062  -0.002   0.035   0.005  -0.019  -0.034   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.117  -0.002   0.186  -0.008   0.072  -0.079   0.001  -0.109   0.005  -0.048   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.035  -0.008   0.098   0.028  -0.023  -0.022   0.005  -0.057  -0.019  -0.006  -0.001  -0.001   0.003   0.001  -0.000
  0.062   0.005   0.072   0.028   0.111  -0.042  -0.003  -0.044  -0.017  -0.067   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.019  -0.079  -0.023  -0.042   0.067   0.011   0.047   0.013   0.028  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.034   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.072   0.001  -0.109   0.005  -0.044   0.047  -0.001   0.058  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.021  -0.022   0.005  -0.057  -0.017   0.013   0.014  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.042  -0.003  -0.048  -0.019  -0.067   0.028   0.001   0.029   0.011   0.034  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.006   0.009  -0.009   0.001  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.160        -0.063
    CHARGE:  cpu time      0.4343: real time      0.4343
    FORLOC:  cpu time      0.0135: real time      0.0135
    FORNL :  cpu time      2.7316: real time      2.7323
    STRESS:  cpu time      4.4974: real time      4.4980
    FORCOR:  cpu time      0.0616: real time      0.0617
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1024: real time      0.1024
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35546.61834 35467.09482-42212.47936    -0.81081     0.20654    19.31026
  Hartree 37551.42331 37536.23596-36809.60877    -0.18211     0.17248     1.68260
  E(xc)    -562.80392  -563.17284  -568.84144    -0.00699    -0.00721     0.09514
  Local  -75311.15479-75240.37316 76691.83865     0.68520    -0.51949   -15.10513
  n-local    19.33162    19.51544    19.14976    -0.02382    -0.00589    -0.31770
  augment   623.15703   624.84415   665.83776     0.06283     0.06248    -0.18678
  Kinetic  1843.16429  1865.96440  1952.83137     0.31923     0.12428    -5.36459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.14146   -18.76856     9.85066     0.04352     0.03319     0.11379
  in kB     -56.13574   -55.04215    28.88881     0.12764     0.09734     0.33372
  external pressure =      -27.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.684E-01 0.259E-01 0.187E+04   -.116E+00 -.446E-01 -.187E+04   0.303E-01 0.150E-01 -.118E+01   -.145E-02 -.105E-02 -.588E-02
   -.715E-01 -.345E-02 0.187E+04   0.116E+00 -.462E-01 -.187E+04   -.271E-01 0.331E-01 -.119E+01   0.149E-02 -.106E-02 -.577E-02
   -.324E-01 -.566E-01 0.187E+04   -.111E-02 0.112E+00 -.187E+04   0.218E-01 -.355E-01 -.125E+01   0.859E-05 0.191E-02 -.557E-02
   0.139E-01 0.102E-01 0.187E+04   0.796E-03 -.214E-01 -.187E+04   -.523E-02 0.779E-02 -.231E+01   -.144E-04 0.203E-03 -.412E-02
   0.326E+00 0.206E+01 0.116E+03   -.337E+00 -.244E+01 -.116E+03   0.113E-01 0.386E+00 0.929E+00   -.752E-03 -.942E-03 -.131E-01
   -.259E+00 -.352E+00 0.117E+03   0.273E+00 0.337E+00 -.117E+03   -.101E-01 0.287E-01 0.995E+00   0.333E-03 -.409E-03 -.134E-01
   -.214E+01 -.110E+01 0.116E+03   0.244E+01 0.130E+01 -.116E+03   -.293E+00 -.206E+00 0.822E+00   0.687E-03 0.116E-02 -.121E-01
   0.210E+01 -.666E+00 0.117E+03   -.243E+01 0.861E+00 -.117E+03   0.319E+00 -.205E+00 0.889E+00   -.520E-03 0.234E-03 -.141E-01
   -.382E+01 0.157E+00 -.148E+04   0.401E+01 -.148E+00 0.149E+04   -.248E+00 -.254E-02 -.235E+01   -.956E-02 -.204E-02 0.361E-03
   -.848E+00 -.203E+01 -.160E+04   0.677E+00 0.194E+01 0.160E+04   0.191E+00 0.113E+00 0.677E+00   0.102E-01 0.105E-02 0.248E-02
   -.149E+01 0.898E+00 -.160E+04   0.139E+01 -.912E+00 0.160E+04   0.103E+00 0.226E-01 0.100E+01   0.695E-02 0.319E-03 0.447E-02
   0.154E+01 0.136E+01 -.161E+04   -.151E+01 -.122E+01 0.160E+04   -.397E-01 -.158E+00 0.100E+01   0.928E-02 -.289E-02 0.373E-02
   0.486E+02 -.629E+00 -.139E+04   -.878E+02 0.105E+01 0.140E+04   0.392E+02 -.417E+00 -.104E+02   0.821E-02 0.749E-03 -.677E-03
   -.757E+02 0.683E+00 -.250E+03   0.833E+02 -.754E+00 0.253E+03   -.753E+01 0.700E-01 -.299E+01   -.645E-03 0.503E-04 -.159E-03
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.351E+00 0.154E+02   -.284E-13 -.977E-14 -.284E-13   0.317E+02 -.348E+00 -.153E+02   0.242E-01 -.272E-02 -.639E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.018148     -0.004792     -0.943741
      4.15779      0.80017      8.00000         0.018748     -0.017546     -0.935594
      2.77186      3.20067      8.00000        -0.011581      0.022166     -0.989771
      5.54372      3.20067      8.00000         0.009520     -0.003183     -1.575388
      5.54372      1.60033     10.26321        -0.000951     -0.000766      1.166488
      2.77186      1.60033     10.26321         0.004211      0.013509      0.991310
      6.92965      4.00083     10.26321         0.002874     -0.008650      1.138485
      4.15779      4.00083     10.26321        -0.012323     -0.010045      1.151389
      0.00395      0.00142     12.73745        -0.070813      0.005028     -0.034437
      5.53958      4.79937     12.66003         0.030424      0.018953      0.007482
      6.92600      2.40301     12.66357         0.001216      0.009347      0.009301
      4.15708      2.40391     12.66624         0.002055     -0.025739      0.008930
      5.41368      0.00703     14.72066         0.044929      0.002922      0.020616
      3.56140      4.79941     15.05898        -0.000163     -0.001204     -0.015069
 -----------------------------------------------------------------------------------
    total drift:                               -0.001521      0.000134      0.000311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26532052 eV

  energy  without entropy=      -80.24009164  energy(sigma->0) =      -80.25270608
 d Force = 0.1160124E-03[-0.164E-05, 0.234E-03]  d Energy = 0.1015744E-03 0.144E-04
 d Force =-0.5465687E+01[-0.547E+01,-0.546E+01]  d Ewald  =-0.5465687E+01-0.621E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0578: real time      3.0581


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0047
    WAVPRE:  cpu time      0.3474: real time      0.3475
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3329: real time      0.3329
     LOOP+:  cpu time     54.6576: real time     54.6739


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1106
    SETDIJ:  cpu time      2.9091: real time      2.9099
     EDDAV:  cpu time      2.2853: real time      2.2858
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3545: real time      0.3545
    MIXING:  cpu time      0.1020: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time      5.7622: real time      5.7637

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1063871E-03  (-0.2952664E-02)
 number of electron     127.0000010 magnetization       1.1509700
 augmentation part       37.9333238 magnetization       0.5969692

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031971 electrons x Angstroem
 Tr[quadrupol]      -639.648929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000169 eV
 added-field ion interaction         -0.399694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36250E-02    rms(broyden)= 0.36146E-02
  rms(prec ) = 0.37335E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72280358
  Ewald energy   TEWEN  =     28803.05992711
  -Hartree energ DENC   =    -38279.83889875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99437689
  PAW double counting   =     11050.20226241   -10744.00319014
  entropy T*S    EENTRO =        -0.02524821
  eigenvalues    EBANDS =      -441.59543199
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26542627 eV

  energy without entropy =      -80.24017806  energy(sigma->0) =      -80.25280216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1177: real time      0.1177
    SETDIJ:  cpu time      2.9014: real time      2.9019
     EDDAV:  cpu time      2.2926: real time      2.2930
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3316
    MIXING:  cpu time      0.1024: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time      5.7465: real time      5.7475

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4001531E-04  (-0.4659133E-04)
 number of electron     127.0000010 magnetization       1.1510684
 augmentation part       37.9338469 magnetization       0.5974733

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032524 electrons x Angstroem
 Tr[quadrupol]      -639.646532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000175 eV
 added-field ion interaction         -0.406608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25182E-02    rms(broyden)= 0.25173E-02
  rms(prec ) = 0.28291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  0.8017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71588295
  Ewald energy   TEWEN  =     28803.05992711
  -Hartree energ DENC   =    -38279.80031945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99591253
  PAW double counting   =     11050.22361133   -10744.02552463
  entropy T*S    EENTRO =        -0.02522655
  eigenvalues    EBANDS =      -441.62770241
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26546628 eV

  energy without entropy =      -80.24023973  energy(sigma->0) =      -80.25285301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1119
    SETDIJ:  cpu time      2.9048: real time      2.9054
     EDDAV:  cpu time      2.3626: real time      2.3629
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3324
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.8156: real time      5.8168

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1305026E-04  (-0.3506989E-05)
 number of electron     127.0000010 magnetization       1.1511481
 augmentation part       37.9338428 magnetization       0.5973641

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031474 electrons x Angstroem
 Tr[quadrupol]      -639.646725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.393481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32629E-02    rms(broyden)= 0.32628E-02
  rms(prec ) = 0.44752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6342
  1.0092  0.2591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72902162
  Ewald energy   TEWEN  =     28803.05992711
  -Hartree energ DENC   =    -38279.78923952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99535135
  PAW double counting   =     11050.26114693   -10744.06276191
  entropy T*S    EENTRO =        -0.02532330
  eigenvalues    EBANDS =      -441.65157445
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26547933 eV

  energy without entropy =      -80.24015603  energy(sigma->0) =      -80.25281768


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1108
    SETDIJ:  cpu time      2.9043: real time      2.9049
     EDDAV:  cpu time      2.3060: real time      2.3063
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3316
    MIXING:  cpu time      0.1044: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      5.7577: real time      5.7589

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1263096E-04  (-0.2514403E-05)
 number of electron     127.0000010 magnetization       1.1513649
 augmentation part       37.9335213 magnetization       0.5974950

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032520 electrons x Angstroem
 Tr[quadrupol]      -639.646391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000175 eV
 added-field ion interaction         -0.406558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16469E-02    rms(broyden)= 0.16468E-02
  rms(prec ) = 0.20368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  1.5290  0.6848  0.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71593383
  Ewald energy   TEWEN  =     28803.05992711
  -Hartree energ DENC   =    -38279.79504250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99531766
  PAW double counting   =     11050.28862579   -10744.09007989
  entropy T*S    EENTRO =        -0.02523040
  eigenvalues    EBANDS =      -441.63289115
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26546670 eV

  energy without entropy =      -80.24023630  energy(sigma->0) =      -80.25285150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9076: real time      2.9081
     EDDAV:  cpu time      2.2853: real time      2.2859
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3038: real time      5.3049

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1304361E-06  (-0.7670461E-06)
 number of electron     127.0000010 magnetization       1.1513649
 augmentation part       37.9335213 magnetization       0.5974950

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032426 electrons x Angstroem
 Tr[quadrupol]      -639.644738

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000174 eV
 added-field ion interaction         -0.405381 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71711114
  Ewald energy   TEWEN  =     28803.05992711
  -Hartree energ DENC   =    -38279.75590795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99552266
  PAW double counting   =     11050.29658525   -10744.09844277
  entropy T*S    EENTRO =        -0.02524044
  eigenvalues    EBANDS =      -441.67299441
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26546657 eV

  energy without entropy =      -80.24022613  energy(sigma->0) =      -80.25284635


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7352       2 -73.7363       3 -73.7397       4 -73.7621       5 -74.1168
       6 -73.9389       7 -74.1134       8 -74.1123       9 -74.6271      10 -73.6292
      11 -73.6248      12 -73.6189      13 -75.2014      14 -38.9762
 
 
 
 E-fermi :   0.0728     XC(G=0):  -5.6172     alpha+bet : -5.6943

 val. band max:        0.0504613179   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0746237799   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0241624620
 Fermi energy:         0.0728335435

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8515      1.00000
      2      -9.1686      1.00000
      3      -7.5825      1.00000
      4      -7.0685      1.00000
      5      -6.8028      1.00000
      6      -6.5855      1.00000
      7      -6.5710      1.00000
      8      -6.4916      1.00000
      9      -6.3502      1.00000
     10      -6.3471      1.00000
     11      -6.2963      1.00000
     12      -5.9095      1.00000
     13      -5.9054      1.00000
     14      -5.8406      1.00000
     15      -5.7685      1.00000
     16      -5.7540      1.00000
     17      -5.6698      1.00000
     18      -4.6477      1.00000
     19      -4.5384      1.00000
     20      -4.1277      1.00000
     21      -4.0001      1.00000
     22      -3.9622      1.00000
     23      -3.8957      1.00000
     24      -3.7644      1.00000
     25      -3.6326      1.00000
     26      -3.6317      1.00000
     27      -3.5257      1.00000
     28      -3.3173      1.00000
     29      -3.3129      1.00000
     30      -3.1900      1.00000
     31      -3.1882      1.00000
     32      -2.9760      1.00000
     33      -2.9215      1.00000
     34      -2.8599      1.00000
     35      -2.8447      1.00000
     36      -2.4178      1.00000
     37      -2.2569      1.00000
     38      -2.2173      1.00000
     39      -1.9054      1.00000
     40      -1.5498      1.00000
     41      -1.4410      1.00000
     42      -1.4023      1.00000
     43      -1.3999      1.00000
     44      -1.3543      1.00000
     45      -1.3372      1.00000
     46      -1.3070      1.00000
     47      -0.9310      1.00000
     48      -0.7650      1.00000
     49      -0.6823      1.00000
     50      -0.6175      1.00000
     51      -0.3687      1.00000
     52      -0.3339      1.00000
     53      -0.2566      1.00000
     54      -0.2004      1.00000
     55      -0.1950      1.00000
     56      -0.1069      1.00000
     57      -0.1035      1.00000
     58       0.0437      0.79542
     59       0.0746      0.47981
     60       0.0757      0.46766
     61       0.2135      0.00003
     62       0.2643      0.00000
     63       0.2679      0.00000
     64       0.3899      0.00000
     65       0.3903      0.00000
     66       0.3908      0.00000
     67       0.4781      0.00000
     68       0.9855      0.00000
     69       1.1476      0.00000
     70       1.2797      0.00000
     71       1.6249      0.00000
     72       2.7227      0.00000
     73       2.7547      0.00000
     74       2.7824      0.00000
     75       2.7902      0.00000
     76       2.8173      0.00000
     77       2.8574      0.00000
     78       5.2403      0.00000
     79       5.6411      0.00000
     80       5.8549      0.00000
     81       5.8838      0.00000
     82       5.9472      0.00000
     83       6.0734      0.00000
     84       6.1070      0.00000
     85       6.3854      0.00000
     86       6.4429      0.00000
     87       6.8057      0.00000
     88       6.8601      0.00000
     89       7.7412      0.00000
     90       7.9453      0.00000
     91       8.5282      0.00000
     92       9.1824      0.00000
     93       9.4400      0.00000
     94       9.8266      0.00000
     95      10.1633      0.00000
     96      10.6198      0.00000
     97      10.7858      0.00000
     98      10.9045      0.00000
     99      11.0258      0.00000
    100      11.0417      0.00000
    101      11.0875      0.00000
    102      11.1420      0.00000
    103      11.2322      0.00000
    104      11.5227      0.00000
    105      11.9610      0.00000
    106      12.0252      0.00000
    107      12.0907      0.00000
    108      12.2100      0.00000
    109      12.4085      0.00000
    110      12.4491      0.00000
    111      12.5205      0.00000
    112      12.7111      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8500      1.00000
      2      -7.4122      1.00000
      3      -7.3193      1.00000
      4      -6.6900      1.00000
      5      -6.0769      1.00000
      6      -6.0144      1.00000
      7      -5.7082      1.00000
      8      -5.6448      1.00000
      9      -5.5228      1.00000
     10      -5.5181      1.00000
     11      -5.3652      1.00000
     12      -5.3283      1.00000
     13      -5.0486      1.00000
     14      -5.0100      1.00000
     15      -4.8142      1.00000
     16      -4.7132      1.00000
     17      -4.6415      1.00000
     18      -4.6231      1.00000
     19      -4.3903      1.00000
     20      -4.3005      1.00000
     21      -4.2224      1.00000
     22      -4.1746      1.00000
     23      -4.1445      1.00000
     24      -4.1125      1.00000
     25      -3.9435      1.00000
     26      -3.7113      1.00000
     27      -3.6107      1.00000
     28      -3.5905      1.00000
     29      -3.4927      1.00000
     30      -3.3738      1.00000
     31      -3.3360      1.00000
     32      -3.3021      1.00000
     33      -3.1855      1.00000
     34      -3.0524      1.00000
     35      -3.0229      1.00000
     36      -2.9739      1.00000
     37      -2.9425      1.00000
     38      -2.9123      1.00000
     39      -2.8289      1.00000
     40      -2.6572      1.00000
     41      -2.6226      1.00000
     42      -2.5277      1.00000
     43      -2.4255      1.00000
     44      -2.1810      1.00000
     45      -2.1574      1.00000
     46      -2.0752      1.00000
     47      -1.8513      1.00000
     48      -1.8389      1.00000
     49      -1.7496      1.00000
     50      -1.7317      1.00000
     51      -1.6311      1.00000
     52      -1.5849      1.00000
     53      -1.5414      1.00000
     54      -1.4599      1.00000
     55      -1.4471      1.00000
     56      -1.2937      1.00000
     57      -0.9117      1.00000
     58      -0.8755      1.00000
     59      -0.8227      1.00000
     60      -0.7364      1.00000
     61      -0.5330      1.00000
     62      -0.4653      1.00000
     63      -0.2114      1.00000
     64      -0.1305      1.00000
     65      -0.0413      0.99938
     66       0.0386      0.83371
     67       0.1242      0.07314
     68       0.4878      0.00000
     69       1.5135      0.00000
     70       2.0451      0.00000
     71       2.1303      0.00000
     72       2.1895      0.00000
     73       3.0136      0.00000
     74       3.0245      0.00000
     75       4.5592      0.00000
     76       4.6962      0.00000
     77       4.8266      0.00000
     78       5.4483      0.00000
     79       6.3744      0.00000
     80       6.8242      0.00000
     81       7.2592      0.00000
     82       7.4198      0.00000
     83       7.5010      0.00000
     84       7.5755      0.00000
     85       7.7689      0.00000
     86       7.8505      0.00000
     87       7.9834      0.00000
     88       8.0089      0.00000
     89       8.2885      0.00000
     90       8.5800      0.00000
     91       9.1680      0.00000
     92       9.4103      0.00000
     93       9.4641      0.00000
     94       9.6123      0.00000
     95       9.7011      0.00000
     96       9.8449      0.00000
     97       9.9752      0.00000
     98      10.0646      0.00000
     99      10.5011      0.00000
    100      10.6240      0.00000
    101      10.9105      0.00000
    102      11.0353      0.00000
    103      11.4440      0.00000
    104      11.5374      0.00000
    105      11.8529      0.00000
    106      12.1033      0.00000
    107      12.2501      0.00000
    108      12.5135      0.00000
    109      12.5573      0.00000
    110      12.6848      0.00000
    111      12.7695      0.00000
    112      12.8569      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8501      1.00000
      2      -7.4164      1.00000
      3      -7.3234      1.00000
      4      -6.6710      1.00000
      5      -6.0678      1.00000
      6      -6.0496      1.00000
      7      -5.6877      1.00000
      8      -5.6181      1.00000
      9      -5.5245      1.00000
     10      -5.5044      1.00000
     11      -5.3686      1.00000
     12      -5.3210      1.00000
     13      -5.0587      1.00000
     14      -5.0094      1.00000
     15      -4.9023      1.00000
     16      -4.7322      1.00000
     17      -4.6367      1.00000
     18      -4.6075      1.00000
     19      -4.4279      1.00000
     20      -4.3187      1.00000
     21      -4.2080      1.00000
     22      -4.1747      1.00000
     23      -4.1287      1.00000
     24      -4.0925      1.00000
     25      -3.8643      1.00000
     26      -3.7081      1.00000
     27      -3.6309      1.00000
     28      -3.5847      1.00000
     29      -3.4759      1.00000
     30      -3.3680      1.00000
     31      -3.3434      1.00000
     32      -3.3068      1.00000
     33      -3.1855      1.00000
     34      -3.0491      1.00000
     35      -3.0164      1.00000
     36      -2.9786      1.00000
     37      -2.9432      1.00000
     38      -2.9025      1.00000
     39      -2.8050      1.00000
     40      -2.6618      1.00000
     41      -2.6251      1.00000
     42      -2.5291      1.00000
     43      -2.5107      1.00000
     44      -2.1760      1.00000
     45      -2.1592      1.00000
     46      -2.0664      1.00000
     47      -1.8525      1.00000
     48      -1.8317      1.00000
     49      -1.7431      1.00000
     50      -1.7306      1.00000
     51      -1.6300      1.00000
     52      -1.5922      1.00000
     53      -1.5272      1.00000
     54      -1.4614      1.00000
     55      -1.4572      1.00000
     56      -1.2901      1.00000
     57      -0.9152      1.00000
     58      -0.8636      1.00000
     59      -0.8216      1.00000
     60      -0.7364      1.00000
     61      -0.5337      1.00000
     62      -0.4573      1.00000
     63      -0.2162      1.00000
     64      -0.1374      1.00000
     65      -0.0428      0.99947
     66       0.0404      0.82027
     67       0.1321      0.04692
     68       0.4820      0.00000
     69       1.5136      0.00000
     70       2.0449      0.00000
     71       2.1293      0.00000
     72       2.1859      0.00000
     73       3.0133      0.00000
     74       3.0258      0.00000
     75       4.5225      0.00000
     76       4.7194      0.00000
     77       4.8246      0.00000
     78       5.4732      0.00000
     79       6.3860      0.00000
     80       6.8226      0.00000
     81       7.2621      0.00000
     82       7.4407      0.00000
     83       7.4949      0.00000
     84       7.5761      0.00000
     85       7.7550      0.00000
     86       7.8804      0.00000
     87       7.9783      0.00000
     88       7.9995      0.00000
     89       8.3189      0.00000
     90       8.5209      0.00000
     91       9.1243      0.00000
     92       9.3768      0.00000
     93       9.5173      0.00000
     94       9.6358      0.00000
     95       9.6960      0.00000
     96       9.8784      0.00000
     97       9.9887      0.00000
     98      10.0207      0.00000
     99      10.4580      0.00000
    100      10.6149      0.00000
    101      10.9243      0.00000
    102      11.0065      0.00000
    103      11.3546      0.00000
    104      11.6080      0.00000
    105      11.9150      0.00000
    106      12.1369      0.00000
    107      12.2907      0.00000
    108      12.4741      0.00000
    109      12.6635      0.00000
    110      12.6972      0.00000
    111      12.7335      0.00000
    112      12.8345      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8503      1.00000
      2      -7.4170      1.00000
      3      -7.3174      1.00000
      4      -6.6734      1.00000
      5      -6.0761      1.00000
      6      -6.0453      1.00000
      7      -5.7002      1.00000
      8      -5.6349      1.00000
      9      -5.5235      1.00000
     10      -5.5057      1.00000
     11      -5.3786      1.00000
     12      -5.2927      1.00000
     13      -5.0505      1.00000
     14      -5.0042      1.00000
     15      -4.8594      1.00000
     16      -4.7372      1.00000
     17      -4.6435      1.00000
     18      -4.5997      1.00000
     19      -4.4153      1.00000
     20      -4.2634      1.00000
     21      -4.2343      1.00000
     22      -4.1744      1.00000
     23      -4.1227      1.00000
     24      -4.0281      1.00000
     25      -3.9562      1.00000
     26      -3.7866      1.00000
     27      -3.6002      1.00000
     28      -3.5673      1.00000
     29      -3.4740      1.00000
     30      -3.3704      1.00000
     31      -3.3375      1.00000
     32      -3.3027      1.00000
     33      -3.1788      1.00000
     34      -3.0469      1.00000
     35      -3.0254      1.00000
     36      -2.9943      1.00000
     37      -2.9437      1.00000
     38      -2.9114      1.00000
     39      -2.7982      1.00000
     40      -2.6613      1.00000
     41      -2.6542      1.00000
     42      -2.5610      1.00000
     43      -2.5252      1.00000
     44      -2.2156      1.00000
     45      -2.1665      1.00000
     46      -2.1429      1.00000
     47      -1.8504      1.00000
     48      -1.8217      1.00000
     49      -1.7537      1.00000
     50      -1.7280      1.00000
     51      -1.6249      1.00000
     52      -1.5856      1.00000
     53      -1.4585      1.00000
     54      -1.4579      1.00000
     55      -1.4164      1.00000
     56      -1.0564      1.00000
     57      -1.0383      1.00000
     58      -0.8976      1.00000
     59      -0.8431      1.00000
     60      -0.8153      1.00000
     61      -0.5038      1.00000
     62      -0.3699      1.00000
     63      -0.2137      1.00000
     64      -0.1739      1.00000
     65      -0.0433      0.99949
     66       0.0505      0.73656
     67       0.1302      0.05234
     68       0.4810      0.00000
     69       1.5498      0.00000
     70       2.0361      0.00000
     71       2.1164      0.00000
     72       2.1487      0.00000
     73       2.9829      0.00000
     74       3.0330      0.00000
     75       4.5297      0.00000
     76       4.6447      0.00000
     77       4.8282      0.00000
     78       5.4402      0.00000
     79       6.4512      0.00000
     80       6.7413      0.00000
     81       7.3889      0.00000
     82       7.4242      0.00000
     83       7.4580      0.00000
     84       7.4945      0.00000
     85       7.6982      0.00000
     86       7.8690      0.00000
     87       7.9896      0.00000
     88       8.0159      0.00000
     89       8.3152      0.00000
     90       8.6654      0.00000
     91       9.1467      0.00000
     92       9.3588      0.00000
     93       9.5518      0.00000
     94       9.6816      0.00000
     95       9.7647      0.00000
     96       9.7824      0.00000
     97       9.9708      0.00000
     98      10.2040      0.00000
     99      10.4873      0.00000
    100      10.6729      0.00000
    101      10.9644      0.00000
    102      11.1156      0.00000
    103      11.4456      0.00000
    104      11.6675      0.00000
    105      11.8683      0.00000
    106      12.0780      0.00000
    107      12.3728      0.00000
    108      12.4077      0.00000
    109      12.5860      0.00000
    110      12.6764      0.00000
    111      12.7950      0.00000
    112      12.8581      0.00000
 Fermi energy:         0.0728335435

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8390      1.00000
      2      -9.1523      1.00000
      3      -7.5754      1.00000
      4      -7.0229      1.00000
      5      -6.7712      1.00000
      6      -6.5040      1.00000
      7      -6.4804      1.00000
      8      -6.4232      1.00000
      9      -6.3171      1.00000
     10      -6.3144      1.00000
     11      -6.2592      1.00000
     12      -5.8916      1.00000
     13      -5.8880      1.00000
     14      -5.8231      1.00000
     15      -5.7113      1.00000
     16      -5.6962      1.00000
     17      -5.6121      1.00000
     18      -4.6238      1.00000
     19      -4.5180      1.00000
     20      -4.1034      1.00000
     21      -3.9505      1.00000
     22      -3.8995      1.00000
     23      -3.8278      1.00000
     24      -3.6893      1.00000
     25      -3.5093      1.00000
     26      -3.5078      1.00000
     27      -3.4621      1.00000
     28      -3.2638      1.00000
     29      -3.2575      1.00000
     30      -3.1641      1.00000
     31      -3.1622      1.00000
     32      -2.9515      1.00000
     33      -2.8543      1.00000
     34      -2.7908      1.00000
     35      -2.7879      1.00000
     36      -2.3818      1.00000
     37      -2.2337      1.00000
     38      -2.1922      1.00000
     39      -1.8348      1.00000
     40      -1.5182      1.00000
     41      -1.3944      1.00000
     42      -1.3319      1.00000
     43      -1.3290      1.00000
     44      -1.3154      1.00000
     45      -1.2748      1.00000
     46      -1.2330      1.00000
     47      -0.8872      1.00000
     48      -0.7337      1.00000
     49      -0.6531      1.00000
     50      -0.5710      1.00000
     51      -0.2997      1.00000
     52      -0.2684      1.00000
     53      -0.2019      1.00000
     54      -0.1513      1.00000
     55      -0.1459      1.00000
     56      -0.0413      0.99938
     57      -0.0387      0.99919
     58       0.2021      0.00013
     59       0.2146      0.00003
     60       0.2173      0.00002
     61       0.2627      0.00000
     62       0.2993      0.00000
     63       0.3028      0.00000
     64       0.4340      0.00000
     65       0.4711      0.00000
     66       0.4739      0.00000
     67       0.5009      0.00000
     68       1.0034      0.00000
     69       1.1550      0.00000
     70       1.2898      0.00000
     71       1.6410      0.00000
     72       2.7556      0.00000
     73       2.7984      0.00000
     74       2.8164      0.00000
     75       2.8349      0.00000
     76       2.8741      0.00000
     77       2.8981      0.00000
     78       5.2964      0.00000
     79       5.6871      0.00000
     80       5.8817      0.00000
     81       5.9126      0.00000
     82       6.0080      0.00000
     83       6.1028      0.00000
     84       6.1319      0.00000
     85       6.4837      0.00000
     86       6.5449      0.00000
     87       6.8617      0.00000
     88       6.9111      0.00000
     89       7.7828      0.00000
     90       8.0399      0.00000
     91       8.6066      0.00000
     92       9.2011      0.00000
     93       9.4526      0.00000
     94       9.8453      0.00000
     95      10.1936      0.00000
     96      10.6421      0.00000
     97      10.8213      0.00000
     98      10.9532      0.00000
     99      11.0520      0.00000
    100      11.0601      0.00000
    101      11.1090      0.00000
    102      11.1573      0.00000
    103      11.2970      0.00000
    104      11.5462      0.00000
    105      12.0199      0.00000
    106      12.1056      0.00000
    107      12.1686      0.00000
    108      12.3157      0.00000
    109      12.5079      0.00000
    110      12.5547      0.00000
    111      12.6403      0.00000
    112      12.8281      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8376      1.00000
      2      -7.3926      1.00000
      3      -7.2968      1.00000
      4      -6.6785      1.00000
      5      -6.0567      1.00000
      6      -5.9894      1.00000
      7      -5.6590      1.00000
      8      -5.5775      1.00000
      9      -5.4851      1.00000
     10      -5.4724      1.00000
     11      -5.3201      1.00000
     12      -5.2818      1.00000
     13      -4.9628      1.00000
     14      -4.9046      1.00000
     15      -4.7589      1.00000
     16      -4.6697      1.00000
     17      -4.6016      1.00000
     18      -4.5851      1.00000
     19      -4.3541      1.00000
     20      -4.2715      1.00000
     21      -4.1513      1.00000
     22      -4.1150      1.00000
     23      -4.0834      1.00000
     24      -4.0578      1.00000
     25      -3.8773      1.00000
     26      -3.6592      1.00000
     27      -3.5791      1.00000
     28      -3.5421      1.00000
     29      -3.4532      1.00000
     30      -3.3251      1.00000
     31      -3.3055      1.00000
     32      -3.2502      1.00000
     33      -3.1579      1.00000
     34      -3.0106      1.00000
     35      -2.9876      1.00000
     36      -2.9317      1.00000
     37      -2.9059      1.00000
     38      -2.8767      1.00000
     39      -2.7803      1.00000
     40      -2.6127      1.00000
     41      -2.5545      1.00000
     42      -2.4484      1.00000
     43      -2.3958      1.00000
     44      -2.0992      1.00000
     45      -2.0476      1.00000
     46      -1.9946      1.00000
     47      -1.8128      1.00000
     48      -1.7885      1.00000
     49      -1.7154      1.00000
     50      -1.6756      1.00000
     51      -1.5922      1.00000
     52      -1.5299      1.00000
     53      -1.5077      1.00000
     54      -1.4091      1.00000
     55      -1.3823      1.00000
     56      -1.2322      1.00000
     57      -0.8542      1.00000
     58      -0.7870      1.00000
     59      -0.7758      1.00000
     60      -0.6764      1.00000
     61      -0.4863      1.00000
     62      -0.4025      1.00000
     63      -0.1578      1.00000
     64      -0.0755      0.99999
     65       0.0297      0.88887
     66       0.1633      0.00525
     67       0.2161      0.00003
     68       0.5426      0.00000
     69       1.5638      0.00000
     70       2.1189      0.00000
     71       2.1936      0.00000
     72       2.2414      0.00000
     73       3.0407      0.00000
     74       3.0581      0.00000
     75       4.5815      0.00000
     76       4.7278      0.00000
     77       4.8641      0.00000
     78       5.4834      0.00000
     79       6.3984      0.00000
     80       6.8799      0.00000
     81       7.3240      0.00000
     82       7.4593      0.00000
     83       7.5357      0.00000
     84       7.6202      0.00000
     85       7.8865      0.00000
     86       7.9994      0.00000
     87       8.0169      0.00000
     88       8.0494      0.00000
     89       8.3193      0.00000
     90       8.6250      0.00000
     91       9.2180      0.00000
     92       9.4645      0.00000
     93       9.4954      0.00000
     94       9.6810      0.00000
     95       9.7468      0.00000
     96       9.9118      0.00000
     97      10.0532      0.00000
     98      10.1213      0.00000
     99      10.5347      0.00000
    100      10.6984      0.00000
    101      11.0516      0.00000
    102      11.1819      0.00000
    103      11.4866      0.00000
    104      11.5792      0.00000
    105      11.9193      0.00000
    106      12.1568      0.00000
    107      12.3079      0.00000
    108      12.5721      0.00000
    109      12.6213      0.00000
    110      12.7547      0.00000
    111      12.8303      0.00000
    112      12.8995      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8376      1.00000
      2      -7.3966      1.00000
      3      -7.3012      1.00000
      4      -6.6597      1.00000
      5      -6.0478      1.00000
      6      -6.0238      1.00000
      7      -5.6343      1.00000
      8      -5.5566      1.00000
      9      -5.4860      1.00000
     10      -5.4590      1.00000
     11      -5.3227      1.00000
     12      -5.2745      1.00000
     13      -4.9798      1.00000
     14      -4.9035      1.00000
     15      -4.8442      1.00000
     16      -4.6893      1.00000
     17      -4.5992      1.00000
     18      -4.5694      1.00000
     19      -4.3751      1.00000
     20      -4.2899      1.00000
     21      -4.1339      1.00000
     22      -4.1145      1.00000
     23      -4.0993      1.00000
     24      -4.0099      1.00000
     25      -3.8047      1.00000
     26      -3.6609      1.00000
     27      -3.6042      1.00000
     28      -3.5302      1.00000
     29      -3.4396      1.00000
     30      -3.3185      1.00000
     31      -3.3104      1.00000
     32      -3.2515      1.00000
     33      -3.1590      1.00000
     34      -3.0079      1.00000
     35      -2.9816      1.00000
     36      -2.9362      1.00000
     37      -2.9060      1.00000
     38      -2.8663      1.00000
     39      -2.7558      1.00000
     40      -2.6155      1.00000
     41      -2.5621      1.00000
     42      -2.4802      1.00000
     43      -2.4496      1.00000
     44      -2.0906      1.00000
     45      -2.0497      1.00000
     46      -1.9889      1.00000
     47      -1.8063      1.00000
     48      -1.7878      1.00000
     49      -1.7101      1.00000
     50      -1.6724      1.00000
     51      -1.5922      1.00000
     52      -1.5369      1.00000
     53      -1.4938      1.00000
     54      -1.4108      1.00000
     55      -1.3906      1.00000
     56      -1.2286      1.00000
     57      -0.8572      1.00000
     58      -0.7776      1.00000
     59      -0.7718      1.00000
     60      -0.6773      1.00000
     61      -0.4860      1.00000
     62      -0.3958      1.00000
     63      -0.1646      1.00000
     64      -0.0802      0.99999
     65       0.0277      0.89896
     66       0.1668      0.00394
     67       0.2220      0.00001
     68       0.5351      0.00000
     69       1.5646      0.00000
     70       2.1184      0.00000
     71       2.1919      0.00000
     72       2.2380      0.00000
     73       3.0369      0.00000
     74       3.0622      0.00000
     75       4.5459      0.00000
     76       4.7515      0.00000
     77       4.8616      0.00000
     78       5.5057      0.00000
     79       6.4135      0.00000
     80       6.8761      0.00000
     81       7.3250      0.00000
     82       7.4805      0.00000
     83       7.5297      0.00000
     84       7.6238      0.00000
     85       7.8794      0.00000
     86       8.0124      0.00000
     87       8.0192      0.00000
     88       8.0459      0.00000
     89       8.3474      0.00000
     90       8.5603      0.00000
     91       9.1656      0.00000
     92       9.4349      0.00000
     93       9.5620      0.00000
     94       9.6943      0.00000
     95       9.7586      0.00000
     96       9.9438      0.00000
     97      10.0580      0.00000
     98      10.0756      0.00000
     99      10.4959      0.00000
    100      10.6741      0.00000
    101      11.0540      0.00000
    102      11.1680      0.00000
    103      11.4146      0.00000
    104      11.6579      0.00000
    105      11.9608      0.00000
    106      12.1902      0.00000
    107      12.3454      0.00000
    108      12.5317      0.00000
    109      12.7347      0.00000
    110      12.7629      0.00000
    111      12.8008      0.00000
    112      12.8730      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8378      1.00000
      2      -7.3974      1.00000
      3      -7.2954      1.00000
      4      -6.6616      1.00000
      5      -6.0573      1.00000
      6      -6.0201      1.00000
      7      -5.6506      1.00000
      8      -5.5717      1.00000
      9      -5.4823      1.00000
     10      -5.4626      1.00000
     11      -5.3334      1.00000
     12      -5.2459      1.00000
     13      -4.9649      1.00000
     14      -4.8994      1.00000
     15      -4.8030      1.00000
     16      -4.6955      1.00000
     17      -4.6030      1.00000
     18      -4.5624      1.00000
     19      -4.3712      1.00000
     20      -4.2138      1.00000
     21      -4.1781      1.00000
     22      -4.1054      1.00000
     23      -4.0866      1.00000
     24      -3.9614      1.00000
     25      -3.9037      1.00000
     26      -3.7294      1.00000
     27      -3.5728      1.00000
     28      -3.5107      1.00000
     29      -3.4399      1.00000
     30      -3.3190      1.00000
     31      -3.3083      1.00000
     32      -3.2488      1.00000
     33      -3.1523      1.00000
     34      -3.0043      1.00000
     35      -2.9863      1.00000
     36      -2.9522      1.00000
     37      -2.9066      1.00000
     38      -2.8761      1.00000
     39      -2.7488      1.00000
     40      -2.6257      1.00000
     41      -2.6077      1.00000
     42      -2.5105      1.00000
     43      -2.4454      1.00000
     44      -2.1571      1.00000
     45      -2.0635      1.00000
     46      -2.0180      1.00000
     47      -1.7980      1.00000
     48      -1.7878      1.00000
     49      -1.7021      1.00000
     50      -1.6852      1.00000
     51      -1.5882      1.00000
     52      -1.5294      1.00000
     53      -1.4065      1.00000
     54      -1.3958      1.00000
     55      -1.3795      1.00000
     56      -0.9924      1.00000
     57      -0.9771      1.00000
     58      -0.8325      1.00000
     59      -0.7691      1.00000
     60      -0.7608      1.00000
     61      -0.4512      1.00000
     62      -0.3204      1.00000
     63      -0.1590      1.00000
     64      -0.1151      1.00000
     65       0.0281      0.89693
     66       0.1698      0.00305
     67       0.2212      0.00001
     68       0.5346      0.00000
     69       1.5995      0.00000
     70       2.0982      0.00000
     71       2.1798      0.00000
     72       2.2080      0.00000
     73       3.0050      0.00000
     74       3.0704      0.00000
     75       4.5571      0.00000
     76       4.6685      0.00000
     77       4.8663      0.00000
     78       5.4763      0.00000
     79       6.4814      0.00000
     80       6.7870      0.00000
     81       7.4486      0.00000
     82       7.4721      0.00000
     83       7.5005      0.00000
     84       7.5334      0.00000
     85       7.8243      0.00000
     86       8.0096      0.00000
     87       8.0340      0.00000
     88       8.0441      0.00000
     89       8.3443      0.00000
     90       8.7088      0.00000
     91       9.2070      0.00000
     92       9.4080      0.00000
     93       9.5934      0.00000
     94       9.7561      0.00000
     95       9.8028      0.00000
     96       9.8755      0.00000
     97      10.0330      0.00000
     98      10.2487      0.00000
     99      10.5369      0.00000
    100      10.7241      0.00000
    101      11.1321      0.00000
    102      11.2659      0.00000
    103      11.4708      0.00000
    104      11.7083      0.00000
    105      11.9279      0.00000
    106      12.1356      0.00000
    107      12.4139      0.00000
    108      12.4772      0.00000
    109      12.6354      0.00000
    110      12.7501      0.00000
    111      12.8645      0.00000
    112      12.8895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.692   0.005  -0.004  -0.007  -0.001  -6.789   0.005  -0.003
  0.005  -6.516   0.003  -0.002  -0.012   0.005  -6.618   0.003
 -0.004   0.003  -6.501   0.006  -0.003  -0.003   0.003  -6.604
 -0.007  -0.002   0.006  -6.517   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.691  -0.001  -0.012  -0.003
 -6.789   0.005  -0.003  -0.007  -0.001  -6.870   0.005  -0.003
  0.005  -6.618   0.003  -0.002  -0.012   0.005  -6.704   0.003
 -0.003   0.003  -6.604   0.006  -0.003  -0.003   0.003  -6.690
 -0.007  -0.002   0.006  -6.619   0.005  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.788  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.001  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.673   0.006   0.001  -0.005   0.001  -6.771   0.006   0.001
  0.006  -6.501   0.003   0.000  -0.012   0.006  -6.603   0.003
  0.001   0.003  -6.479   0.006   0.000   0.001   0.003  -6.583
 -0.005   0.000   0.006  -6.500   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.674   0.001  -0.012   0.000
 -6.771   0.006   0.001  -0.005   0.001  -6.852   0.005   0.001
  0.006  -6.603   0.003   0.000  -0.012   0.005  -6.690   0.003
  0.001   0.003  -6.583   0.005   0.000   0.001   0.003  -6.670
 -0.005   0.000   0.005  -6.602   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.772   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.545   0.019  -0.069  -0.183  -0.008  -1.712  -0.013   0.046   0.007   0.005  -0.007   0.001   0.001  -0.001  -0.057   0.000
  0.019   4.624   0.071  -0.051  -0.211  -0.011  -2.689  -0.045   0.034   0.039   0.029  -0.012  -0.276  -0.003  -0.001   0.019
 -0.069   0.071   4.467   0.133  -0.040   0.049  -0.046  -2.924  -0.087   0.028   1.042  -0.174   0.004  -0.380   0.000   0.000
 -0.183  -0.051   0.133   4.575   0.014   0.022   0.034  -0.085  -2.656  -0.008   0.053  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.211  -0.040   0.014   2.552   0.005   0.027   0.027  -0.010  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.712  -0.011   0.049   0.022   0.005   2.470   0.008  -0.034   0.107  -0.004   0.005  -0.001  -0.001  -0.000   0.055   0.000
 -0.013  -2.689  -0.046   0.034   0.027   0.008   2.641   0.030  -0.023   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.045  -2.924  -0.085   0.027  -0.034   0.030   3.159   0.056  -0.019  -0.832   0.083  -0.003   0.419  -0.001   0.000
  0.007   0.034  -0.087  -2.656  -0.010   0.107  -0.023   0.056   2.618   0.006  -0.028   0.008   0.001   0.005   0.266   0.000
  0.005   0.039   0.028  -0.008  -1.716  -0.004   0.094  -0.019   0.006   2.473   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.007   0.029   1.042   0.053  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.256   0.000  -0.001  -0.014
 -0.001  -0.003  -0.380  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.001   0.000  -0.278   0.001   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.117   0.034   0.062  -0.116  -0.017  -0.072  -0.021  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.062  -0.002   0.035   0.005  -0.019  -0.034   0.001  -0.022  -0.003  -0.003  -0.001   0.002   0.002  -0.001   0.000
  0.117  -0.002   0.186  -0.008   0.072  -0.079   0.001  -0.109   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.035  -0.008   0.098   0.028  -0.023  -0.022   0.005  -0.057  -0.019  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.062   0.005   0.072   0.028   0.111  -0.043  -0.003  -0.044  -0.017  -0.067   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.019  -0.079  -0.023  -0.043   0.068   0.011   0.048   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.034   0.001  -0.022  -0.003   0.011   0.014  -0.001   0.014   0.001   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.072   0.001  -0.109   0.005  -0.044   0.048  -0.001   0.058  -0.003   0.029  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.021  -0.022   0.005  -0.057  -0.017   0.013   0.014  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.067   0.029   0.001   0.029   0.011   0.035  -0.005   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.005   0.009  -0.009   0.001  -0.014   0.003  -0.005  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.002  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.155        -0.129
    CHARGE:  cpu time      0.4258: real time      0.4258
    FORLOC:  cpu time      0.0133: real time      0.0134
    FORNL :  cpu time      2.7280: real time      2.7285
    STRESS:  cpu time      4.4668: real time      4.4675
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35548.58873 35469.00343-42214.54581    -0.77662     0.16097    19.55894
  Hartree 37553.29985 37538.11293-36811.52947    -0.16738     0.15268     1.79386
  E(xc)    -562.80573  -563.17486  -568.84242    -0.00656    -0.00738     0.09604
  Local  -75314.98258-75244.16596 76695.81723     0.64268    -0.46068   -15.43295
  n-local    19.32922    19.51866    19.15643    -0.02139    -0.00618    -0.31681
  augment   623.16033   624.84642   665.83263     0.05749     0.06407    -0.19815
  Kinetic  1843.16599  1865.97433  1952.83644     0.31386     0.12958    -5.38731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12153   -18.76238     9.84772     0.04207     0.03306     0.11363
  in kB     -56.07730   -55.02403    28.88020     0.12337     0.09696     0.33324
  external pressure =      -27.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.705E-01 0.282E-01 0.187E+04   -.114E+00 -.449E-01 -.187E+04   0.301E-01 0.149E-01 -.118E+01   -.409E-02 -.291E-02 -.750E-02
   -.726E-01 -.595E-02 0.187E+04   0.115E+00 -.454E-01 -.187E+04   -.273E-01 0.332E-01 -.118E+01   0.415E-02 0.511E-03 -.927E-02
   -.360E-01 -.576E-01 0.187E+04   -.177E-03 0.111E+00 -.187E+04   0.216E-01 -.354E-01 -.125E+01   0.300E-02 0.357E-02 -.994E-02
   0.187E-01 0.109E-01 0.187E+04   -.252E-03 -.210E-01 -.187E+04   -.556E-02 0.802E-02 -.231E+01   -.298E-02 -.115E-02 -.565E-02
   0.322E+00 0.203E+01 0.116E+03   -.335E+00 -.242E+01 -.116E+03   0.106E-01 0.386E+00 0.928E+00   0.306E-03 -.287E-03 0.142E-01
   -.228E+00 -.353E+00 0.117E+03   0.243E+00 0.337E+00 -.117E+03   -.107E-01 0.288E-01 0.994E+00   -.468E-03 0.282E-03 0.133E-01
   -.212E+01 -.108E+01 0.116E+03   0.242E+01 0.128E+01 -.116E+03   -.294E+00 -.207E+00 0.820E+00   0.566E-03 -.154E-03 0.135E-01
   0.208E+01 -.658E+00 0.117E+03   -.241E+01 0.853E+00 -.117E+03   0.318E+00 -.205E+00 0.889E+00   -.598E-03 0.220E-03 0.147E-01
   -.378E+01 0.202E+00 -.148E+04   0.395E+01 -.195E+00 0.149E+04   -.248E+00 -.453E-02 -.234E+01   0.499E-02 0.547E-03 0.225E-01
   -.720E+00 -.199E+01 -.160E+04   0.569E+00 0.190E+01 0.160E+04   0.183E+00 0.113E+00 0.678E+00   -.721E-02 -.360E-02 0.291E-01
   -.151E+01 0.934E+00 -.160E+04   0.141E+01 -.944E+00 0.160E+04   0.107E+00 0.163E-01 0.100E+01   -.507E-02 -.122E-02 0.281E-01
   0.152E+01 0.122E+01 -.161E+04   -.148E+01 -.110E+01 0.160E+04   -.345E-01 -.149E+00 0.101E+01   0.229E-02 0.514E-02 0.269E-01
   0.486E+02 -.634E+00 -.139E+04   -.877E+02 0.107E+01 0.140E+04   0.392E+02 -.429E+00 -.104E+02   0.446E-03 -.551E-03 -.468E-02
   -.758E+02 0.710E+00 -.250E+03   0.834E+02 -.784E+00 0.253E+03   -.755E+01 0.727E-01 -.298E+01   -.787E-03 -.164E-03 -.107E-02
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.356E+00 0.152E+02   0.142E-13 0.154E-13 0.341E-12   0.317E+02 -.357E+00 -.153E+02   -.544E-02 0.232E-03 0.124E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.017942     -0.004661     -0.943090
      4.15779      0.80017      8.00000         0.018889     -0.017641     -0.935699
      2.77186      3.20067      8.00000        -0.011567      0.022108     -0.989508
      5.54372      3.20067      8.00000         0.009875     -0.003230     -1.575289
      5.54372      1.60033     10.26321        -0.001612     -0.000516      1.165034
      2.77186      1.60033     10.26321         0.003530      0.013551      0.990073
      6.92965      4.00083     10.26321         0.002499     -0.008559      1.137496
      4.15779      4.00083     10.26321        -0.012420     -0.010237      1.149562
      0.00332      0.00168     12.73688        -0.070074      0.003361     -0.021504
      5.53925      4.79948     12.65987         0.024697      0.018621      0.007922
      6.92508      2.40341     12.66333         0.004296      0.005184      0.010833
      4.15609      2.40364     12.66605         0.005722     -0.019492      0.009513
      5.41526      0.00725     14.72086         0.029760      0.002859      0.004416
      3.56311      4.79931     15.05783         0.014346     -0.001348     -0.009760
 -----------------------------------------------------------------------------------
    total drift:                               -0.000041     -0.000038      0.001268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26546657 eV

  energy  without entropy=      -80.24022613  energy(sigma->0) =      -80.25284635
 d Force = 0.1398215E-03[ 0.127E-03, 0.152E-03]  d Energy = 0.1460517E-03-0.623E-05
 d Force =-0.1812552E+01[-0.181E+01,-0.181E+01]  d Ewald  =-0.1812552E+01-0.762E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0419: real time      3.0422


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000146  1 .order   -0.000140   -0.000152   -0.000127
  (g-gl).g = 0.247E-03      g.g   = 0.323E-03  gl.gl    = 0.210E-03
 g(Force)  = 0.323E-03   g(Stress)= 0.000E+00 ortho     =-0.106E-05
 gamma     =   1.17559
 trial     =   0.47325
 opt step  =   1.89298  (harmonic =   2.86513) maximal distance =0.00686125
 next E    =   -80.265782   (d E  =  -0.00046)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0006: real time      0.0013
    WAVPRE:  cpu time      0.2911: real time      0.2912
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3342: real time      0.3342
     LOOP+:  cpu time     42.9507: real time     42.9609


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9058: real time      2.9060
     EDDAV:  cpu time      2.2412: real time      2.2419
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3319
    MIXING:  cpu time      0.1013: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time      5.6913: real time      5.6923

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7225098E-04  (-0.2656158E-01)
 number of electron     127.0000010 magnetization       1.1520016
 augmentation part       37.9327057 magnetization       0.5965891

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032461 electrons x Angstroem
 Tr[quadrupol]      -639.416302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000175 eV
 added-field ion interaction         -0.405448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10718E-01    rms(broyden)= 0.10686E-01
  rms(prec ) = 0.11007E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71704429
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38285.10153282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99736842
  PAW double counting   =     11050.31999587   -10744.12197957
  entropy T*S    EENTRO =        -0.02527524
  eigenvalues    EBANDS =      -441.76564404
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26539445 eV

  energy without entropy =      -80.24011921  energy(sigma->0) =      -80.25275683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.9055: real time      2.9061
     EDDAV:  cpu time      2.3606: real time      2.3611
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3309: real time      0.3309
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.8119: real time      5.8131

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3506148E-03  (-0.4134598E-03)
 number of electron     127.0000010 magnetization       1.1523082
 augmentation part       37.9343086 magnetization       0.5975911

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033554 electrons x Angstroem
 Tr[quadrupol]      -639.409914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000186 eV
 added-field ion interaction         -0.419107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71305E-02    rms(broyden)= 0.71278E-02
  rms(prec ) = 0.76047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8836
  0.8836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70337344
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.98664896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00154638
  PAW double counting   =     11050.40520827   -10744.20986199
  entropy T*S    EENTRO =        -0.02526579
  eigenvalues    EBANDS =      -441.86872506
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26574506 eV

  energy without entropy =      -80.24047928  energy(sigma->0) =      -80.25311217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9065: real time      2.9071
     EDDAV:  cpu time      2.3048: real time      2.3051
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3322
    MIXING:  cpu time      0.1030: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      5.7575: real time      5.7587

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.3456984E-04  (-0.1922558E-04)
 number of electron     127.0000010 magnetization       1.1524615
 augmentation part       37.9339085 magnetization       0.5979031

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.031470 electrons x Angstroem
 Tr[quadrupol]      -639.411031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000164 eV
 added-field ion interaction         -0.393068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71074E-02    rms(broyden)= 0.71072E-02
  rms(prec ) = 0.94343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  1.0822  0.3912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72943416
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.97809797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99986782
  PAW double counting   =     11050.54674267   -10744.35023265
  entropy T*S    EENTRO =        -0.02542408
  eigenvalues    EBANDS =      -441.90269823
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26577963 eV

  energy without entropy =      -80.24035555  energy(sigma->0) =      -80.25306759


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.9091: real time      2.9102
     EDDAV:  cpu time      2.3396: real time      2.3399
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3630: real time      0.3630
    MIXING:  cpu time      0.1066: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time      5.8287: real time      5.8303

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1384635E-04  (-0.2032077E-04)
 number of electron     127.0000010 magnetization       1.1528318
 augmentation part       37.9331715 magnetization       0.5977423

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034437 electrons x Angstroem
 Tr[quadrupol]      -639.409526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000196 eV
 added-field ion interaction         -0.430129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63302E-02    rms(broyden)= 0.63300E-02
  rms(prec ) = 0.85447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  1.5009  0.6767  0.1893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69234108
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.97955515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00006191
  PAW double counting   =     11050.61027351   -10744.41356634
  entropy T*S    EENTRO =        -0.02517984
  eigenvalues    EBANDS =      -441.86476960
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26576579 eV

  energy without entropy =      -80.24058595  energy(sigma->0) =      -80.25317587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1245: real time      0.1247
    SETDIJ:  cpu time      2.9036: real time      2.9040
     EDDAV:  cpu time      2.2925: real time      2.2929
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3341: real time      0.3341
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.7602: real time      5.7612

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.4384057E-04  (-0.9010368E-05)
 number of electron     127.0000010 magnetization       1.1531774
 augmentation part       37.9338959 magnetization       0.5980639

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033265 electrons x Angstroem
 Tr[quadrupol]      -639.405773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000183 eV
 added-field ion interaction         -0.415492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38489E-02    rms(broyden)= 0.38488E-02
  rms(prec ) = 0.40665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8947
  2.2064  0.8266  0.3600  0.1859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70699114
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.87281675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00053449
  PAW double counting   =     11050.62901555   -10744.43334448
  entropy T*S    EENTRO =        -0.02530624
  eigenvalues    EBANDS =      -441.98542429
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26572195 eV

  energy without entropy =      -80.24041570  energy(sigma->0) =      -80.25306883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.9027: real time      2.9032
     EDDAV:  cpu time      2.4067: real time      2.4071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3311: real time      0.3311
    MIXING:  cpu time      0.1063: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.8591: real time      5.8601

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.4931084E-05  (-0.2517922E-05)
 number of electron     127.0000010 magnetization       1.1532758
 augmentation part       37.9337812 magnetization       0.5987806

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033489 electrons x Angstroem
 Tr[quadrupol]      -639.405310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000186 eV
 added-field ion interaction         -0.418294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10735E-02    rms(broyden)= 0.10734E-02
  rms(prec ) = 0.11335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8686
  2.3396  0.8768  0.5863  0.1865  0.3540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70418726
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.86882292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00057161
  PAW double counting   =     11050.70855590   -10744.51319675
  entropy T*S    EENTRO =        -0.02527986
  eigenvalues    EBANDS =      -441.98636089
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26571702 eV

  energy without entropy =      -80.24043716  energy(sigma->0) =      -80.25307709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      2.9036: real time      2.9043
     EDDAV:  cpu time      2.0385: real time      2.0389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3328
    MIXING:  cpu time      0.1073: real time      0.1073
    --------------------------------------------
      LOOP:  cpu time      5.4925: real time      5.4940

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.6191840E-05  (-0.2471770E-06)
 number of electron     127.0000010 magnetization       1.1533801
 augmentation part       37.9336960 magnetization       0.5984223

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033515 electrons x Angstroem
 Tr[quadrupol]      -639.404938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000186 eV
 added-field ion interaction         -0.418610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60278E-03    rms(broyden)= 0.60277E-03
  rms(prec ) = 0.65283E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.3671  0.7638  0.7638  0.1864  0.3905  0.3800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70387042
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.86158113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00037811
  PAW double counting   =     11050.71899736   -10744.52357248
  entropy T*S    EENTRO =        -0.02530695
  eigenvalues    EBANDS =      -441.99313716
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26572321 eV

  energy without entropy =      -80.24041625  energy(sigma->0) =      -80.25306973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9027: real time      2.9033
     EDDAV:  cpu time      1.9101: real time      1.9104
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1098: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time      5.3665: real time      5.3675

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2420144E-05  (-0.5947135E-07)
 number of electron     127.0000010 magnetization       1.1535714
 augmentation part       37.9336804 magnetization       0.5988719

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033553 electrons x Angstroem
 Tr[quadrupol]      -639.404669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000186 eV
 added-field ion interaction         -0.419086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40048E-03    rms(broyden)= 0.40047E-03
  rms(prec ) = 0.44029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9073
  2.4133  1.1975  1.1975  0.6532  0.1864  0.3515  0.3515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70339448
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.85731166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00030465
  PAW double counting   =     11050.71229055   -10744.51686935
  entropy T*S    EENTRO =        -0.02528715
  eigenvalues    EBANDS =      -441.99687578
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26572563 eV

  energy without entropy =      -80.24043847  energy(sigma->0) =      -80.25308205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.9057: real time      2.9063
     EDDAV:  cpu time      1.9287: real time      1.9296
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3541: real time      0.3541
    MIXING:  cpu time      0.1155: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time      5.4152: real time      5.4167

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.8849689E-05  (-0.5700661E-07)
 number of electron     127.0000010 magnetization       1.1536964
 augmentation part       37.9336804 magnetization       0.5987206

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033723 electrons x Angstroem
 Tr[quadrupol]      -639.403653

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000188 eV
 added-field ion interaction         -0.421213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36542E-03    rms(broyden)= 0.36541E-03
  rms(prec ) = 0.47529E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8898
  2.4864  1.3196  1.3196  0.6499  0.1865  0.4225  0.4225  0.3111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70126536
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.83969750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00025141
  PAW double counting   =     11050.68827675   -10744.49292852
  entropy T*S    EENTRO =        -0.02529534
  eigenvalues    EBANDS =      -442.01223528
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26573448 eV

  energy without entropy =      -80.24043914  energy(sigma->0) =      -80.25308681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1131: real time      0.1133
    SETDIJ:  cpu time      2.9057: real time      2.9060
     EDDAV:  cpu time      1.9258: real time      1.9262
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3551: real time      0.3552
    MIXING:  cpu time      0.1148: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time      5.4153: real time      5.4162

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3138135E-05  (-0.2489090E-07)
 number of electron     127.0000010 magnetization       1.1537968
 augmentation part       37.9336807 magnetization       0.5989545

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033773 electrons x Angstroem
 Tr[quadrupol]      -639.403150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000189 eV
 added-field ion interaction         -0.421838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22372E-03    rms(broyden)= 0.22371E-03
  rms(prec ) = 0.31277E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9042
  2.5193  1.8054  1.0832  0.8610  0.5705  0.1865  0.4199  0.3725  0.3197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70063989
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.83070736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00020892
  PAW double counting   =     11050.67989233   -10744.48455726
  entropy T*S    EENTRO =        -0.02529266
  eigenvalues    EBANDS =      -442.02055012
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26573762 eV

  energy without entropy =      -80.24044496  energy(sigma->0) =      -80.25309129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1228: real time      0.1229
    SETDIJ:  cpu time      2.9093: real time      2.9099
     EDDAV:  cpu time      1.8794: real time      1.8798
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3324
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      5.3587: real time      5.3598

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3067595E-05  (-0.8819892E-08)
 number of electron     127.0000010 magnetization       1.1538653
 augmentation part       37.9336874 magnetization       0.5989639

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033828 electrons x Angstroem
 Tr[quadrupol]      -639.402600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000190 eV
 added-field ion interaction         -0.422520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12834E-03    rms(broyden)= 0.12833E-03
  rms(prec ) = 0.19340E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8838
  2.4875  1.9216  1.0000  1.0000  0.5940  0.5940  0.1865  0.4049  0.3409  0.3092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69995750
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.82031886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00015228
  PAW double counting   =     11050.67381783   -10744.47848014
  entropy T*S    EENTRO =        -0.02529617
  eigenvalues    EBANDS =      -442.03020177
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26574068 eV

  energy without entropy =      -80.24044451  energy(sigma->0) =      -80.25309260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9024: real time      2.9030
     EDDAV:  cpu time      1.8940: real time      1.8942
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1095: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time      5.3497: real time      5.3508

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1630302E-05  (-0.2326884E-08)
 number of electron     127.0000010 magnetization       1.1540092
 augmentation part       37.9336893 magnetization       0.5991097

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033863 electrons x Angstroem
 Tr[quadrupol]      -639.402245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000190 eV
 added-field ion interaction         -0.422964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83955E-04    rms(broyden)= 0.83954E-04
  rms(prec ) = 0.12725E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9044
  2.5167  2.0416  1.1395  1.1395  0.7370  0.1865  0.5978  0.5351  0.4009  0.3415
  0.3125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69951239
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.81396462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00011602
  PAW double counting   =     11050.67252411   -10744.47717708
  entropy T*S    EENTRO =        -0.02529650
  eigenvalues    EBANDS =      -442.03608527
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26574231 eV

  energy without entropy =      -80.24044581  energy(sigma->0) =      -80.25309406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9032: real time      2.9034
     EDDAV:  cpu time      1.8785: real time      1.8787
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3321
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      5.3325: real time      5.3331

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3097295E-05  (-0.2138722E-08)
 number of electron     127.0000010 magnetization       1.1541630
 augmentation part       37.9336954 magnetization       0.5992562

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033960 electrons x Angstroem
 Tr[quadrupol]      -639.401461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000191 eV
 added-field ion interaction         -0.424175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68762E-04    rms(broyden)= 0.68762E-04
  rms(prec ) = 0.10492E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9480
  2.7083  2.1979  1.3297  1.3297  0.7824  0.7359  0.5987  0.1865  0.4605  0.3891
  0.3460  0.3115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69830087
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.80050034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00006961
  PAW double counting   =     11050.67027578   -10744.47492489
  entropy T*S    EENTRO =        -0.02529695
  eigenvalues    EBANDS =      -442.04829813
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26574541 eV

  energy without entropy =      -80.24044846  energy(sigma->0) =      -80.25309693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9028: real time      2.9035
     EDDAV:  cpu time      1.9079: real time      1.9083
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3321: real time      0.3321
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      5.3730: real time      5.3741

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2913366E-05  (-0.2171292E-08)
 number of electron     127.0000010 magnetization       1.1543648
 augmentation part       37.9336958 magnetization       0.5994324

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034066 electrons x Angstroem
 Tr[quadrupol]      -639.400634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000192 eV
 added-field ion interaction         -0.425495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57320E-04    rms(broyden)= 0.57319E-04
  rms(prec ) = 0.86608E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0529
  3.5099  2.4807  1.6424  1.1530  1.1530  0.8745  0.6082  0.6082  0.1865  0.4329
  0.3837  0.3434  0.3116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69697968
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.78719603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00002642
  PAW double counting   =     11050.66989066   -10744.47453673
  entropy T*S    EENTRO =        -0.02529723
  eigenvalues    EBANDS =      -442.06024373
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26574832 eV

  energy without entropy =      -80.24045110  energy(sigma->0) =      -80.25309971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      2.9017: real time      2.9028
     EDDAV:  cpu time      1.9140: real time      1.9143
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3329
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      5.3822: real time      5.3839

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2955610E-05  (-0.3210713E-08)
 number of electron     127.0000010 magnetization       1.1544532
 augmentation part       37.9336944 magnetization       0.5995003

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034206 electrons x Angstroem
 Tr[quadrupol]      -639.399531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000194 eV
 added-field ion interaction         -0.427249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45695E-04    rms(broyden)= 0.45694E-04
  rms(prec ) = 0.65238E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1381
  4.8969  2.5104  1.8449  1.2200  1.2200  0.8673  0.1865  0.6530  0.5704  0.5165
  0.3115  0.3393  0.4081  0.3891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69522350
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.77042772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99997239
  PAW double counting   =     11050.67164260   -10744.47628429
  entropy T*S    EENTRO =        -0.02529794
  eigenvalues    EBANDS =      -442.07520847
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26575128 eV

  energy without entropy =      -80.24045334  energy(sigma->0) =      -80.25310231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9059: real time      2.9064
     EDDAV:  cpu time      1.9000: real time      1.9005
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9193: real time      4.9205

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.8779243E-06  (-0.9739563E-09)
 number of electron     127.0000010 magnetization       1.1544532
 augmentation part       37.9336944 magnetization       0.5995003

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034266 electrons x Angstroem
 Tr[quadrupol]      -639.399031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000194 eV
 added-field ion interaction         -0.427991 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69448163
  Ewald energy   TEWEN  =     28808.49665580
  -Hartree energ DENC   =    -38284.76317320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99994798
  PAW double counting   =     11050.67277966   -10744.47742317
  entropy T*S    EENTRO =        -0.02529837
  eigenvalues    EBANDS =      -442.08169532
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26575216 eV

  energy without entropy =      -80.24045379  energy(sigma->0) =      -80.25310297


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7385       2 -73.7398       3 -73.7431       4 -73.7658       5 -74.1202
       6 -73.9413       7 -74.1166       8 -74.1153       9 -74.6302      10 -73.6331
      11 -73.6290      12 -73.6229      13 -75.1984      14 -38.9854
 
 
 
 E-fermi :   0.0698     XC(G=0):  -5.6251     alpha+bet : -5.6945

 val. band max:        0.0472236834   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0712799999   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0240563165
 Fermi energy:         0.0697556583

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8518      1.00000
      2      -9.1728      1.00000
      3      -7.5860      1.00000
      4      -7.0723      1.00000
      5      -6.8007      1.00000
      6      -6.5893      1.00000
      7      -6.5747      1.00000
      8      -6.4936      1.00000
      9      -6.3543      1.00000
     10      -6.3513      1.00000
     11      -6.2984      1.00000
     12      -5.9135      1.00000
     13      -5.9095      1.00000
     14      -5.8447      1.00000
     15      -5.7727      1.00000
     16      -5.7582      1.00000
     17      -5.6739      1.00000
     18      -4.6484      1.00000
     19      -4.5399      1.00000
     20      -4.1320      1.00000
     21      -4.0031      1.00000
     22      -3.9654      1.00000
     23      -3.9003      1.00000
     24      -3.7668      1.00000
     25      -3.6361      1.00000
     26      -3.6352      1.00000
     27      -3.5269      1.00000
     28      -3.3212      1.00000
     29      -3.3167      1.00000
     30      -3.1939      1.00000
     31      -3.1921      1.00000
     32      -2.9794      1.00000
     33      -2.9252      1.00000
     34      -2.8633      1.00000
     35      -2.8488      1.00000
     36      -2.4184      1.00000
     37      -2.2610      1.00000
     38      -2.2201      1.00000
     39      -1.9103      1.00000
     40      -1.5530      1.00000
     41      -1.4450      1.00000
     42      -1.4068      1.00000
     43      -1.4027      1.00000
     44      -1.3581      1.00000
     45      -1.3413      1.00000
     46      -1.3096      1.00000
     47      -0.9336      1.00000
     48      -0.7688      1.00000
     49      -0.6861      1.00000
     50      -0.6202      1.00000
     51      -0.3715      1.00000
     52      -0.3368      1.00000
     53      -0.2599      1.00000
     54      -0.2030      1.00000
     55      -0.1981      1.00000
     56      -0.1106      1.00000
     57      -0.1062      1.00000
     58       0.0404      0.79657
     59       0.0713      0.48280
     60       0.0726      0.46844
     61       0.2100      0.00004
     62       0.2605      0.00000
     63       0.2640      0.00000
     64       0.3865      0.00000
     65       0.3869      0.00000
     66       0.3875      0.00000
     67       0.4741      0.00000
     68       0.9820      0.00000
     69       1.1438      0.00000
     70       1.2757      0.00000
     71       1.6194      0.00000
     72       2.7200      0.00000
     73       2.7506      0.00000
     74       2.7793      0.00000
     75       2.7869      0.00000
     76       2.8142      0.00000
     77       2.8531      0.00000
     78       5.2561      0.00000
     79       5.6530      0.00000
     80       5.8523      0.00000
     81       5.8801      0.00000
     82       5.9441      0.00000
     83       6.0705      0.00000
     84       6.1036      0.00000
     85       6.4223      0.00000
     86       6.4562      0.00000
     87       6.8057      0.00000
     88       6.8587      0.00000
     89       7.7432      0.00000
     90       7.9663      0.00000
     91       8.5497      0.00000
     92       9.1865      0.00000
     93       9.4392      0.00000
     94       9.8316      0.00000
     95      10.1637      0.00000
     96      10.6204      0.00000
     97      10.7924      0.00000
     98      10.9149      0.00000
     99      11.0294      0.00000
    100      11.0430      0.00000
    101      11.0909      0.00000
    102      11.1439      0.00000
    103      11.2496      0.00000
    104      11.5274      0.00000
    105      11.9765      0.00000
    106      12.0505      0.00000
    107      12.1153      0.00000
    108      12.2425      0.00000
    109      12.4405      0.00000
    110      12.4844      0.00000
    111      12.5622      0.00000
    112      12.7636      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8504      1.00000
      2      -7.4167      1.00000
      3      -7.3231      1.00000
      4      -6.6850      1.00000
      5      -6.0810      1.00000
      6      -6.0182      1.00000
      7      -5.7127      1.00000
      8      -5.6487      1.00000
      9      -5.5276      1.00000
     10      -5.5220      1.00000
     11      -5.3692      1.00000
     12      -5.3331      1.00000
     13      -5.0521      1.00000
     14      -5.0134      1.00000
     15      -4.8161      1.00000
     16      -4.7169      1.00000
     17      -4.6445      1.00000
     18      -4.6269      1.00000
     19      -4.3926      1.00000
     20      -4.3034      1.00000
     21      -4.2265      1.00000
     22      -4.1783      1.00000
     23      -4.1482      1.00000
     24      -4.1150      1.00000
     25      -3.9470      1.00000
     26      -3.7137      1.00000
     27      -3.6133      1.00000
     28      -3.5933      1.00000
     29      -3.4969      1.00000
     30      -3.3763      1.00000
     31      -3.3387      1.00000
     32      -3.3052      1.00000
     33      -3.1887      1.00000
     34      -3.0557      1.00000
     35      -3.0259      1.00000
     36      -2.9769      1.00000
     37      -2.9457      1.00000
     38      -2.9161      1.00000
     39      -2.8326      1.00000
     40      -2.6601      1.00000
     41      -2.6278      1.00000
     42      -2.5318      1.00000
     43      -2.4300      1.00000
     44      -2.1840      1.00000
     45      -2.1609      1.00000
     46      -2.0788      1.00000
     47      -1.8548      1.00000
     48      -1.8412      1.00000
     49      -1.7532      1.00000
     50      -1.7356      1.00000
     51      -1.6345      1.00000
     52      -1.5884      1.00000
     53      -1.5461      1.00000
     54      -1.4634      1.00000
     55      -1.4495      1.00000
     56      -1.2968      1.00000
     57      -0.9157      1.00000
     58      -0.8789      1.00000
     59      -0.8269      1.00000
     60      -0.7394      1.00000
     61      -0.5366      1.00000
     62      -0.4685      1.00000
     63      -0.2142      1.00000
     64      -0.1334      1.00000
     65      -0.0441      0.99936
     66       0.0361      0.82962
     67       0.1205      0.07571
     68       0.4824      0.00000
     69       1.5107      0.00000
     70       2.0416      0.00000
     71       2.1268      0.00000
     72       2.1856      0.00000
     73       3.0112      0.00000
     74       3.0200      0.00000
     75       4.5561      0.00000
     76       4.6939      0.00000
     77       4.8244      0.00000
     78       5.4470      0.00000
     79       6.3808      0.00000
     80       6.8393      0.00000
     81       7.2815      0.00000
     82       7.4156      0.00000
     83       7.4957      0.00000
     84       7.5789      0.00000
     85       7.8053      0.00000
     86       7.9067      0.00000
     87       7.9860      0.00000
     88       8.0091      0.00000
     89       8.2891      0.00000
     90       8.5863      0.00000
     91       9.1800      0.00000
     92       9.4256      0.00000
     93       9.4706      0.00000
     94       9.6338      0.00000
     95       9.7108      0.00000
     96       9.8591      0.00000
     97       9.9931      0.00000
     98      10.0771      0.00000
     99      10.5031      0.00000
    100      10.6465      0.00000
    101      10.9560      0.00000
    102      11.0838      0.00000
    103      11.4520      0.00000
    104      11.5426      0.00000
    105      11.8700      0.00000
    106      12.1119      0.00000
    107      12.2604      0.00000
    108      12.5307      0.00000
    109      12.5725      0.00000
    110      12.7037      0.00000
    111      12.7881      0.00000
    112      12.8623      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8504      1.00000
      2      -7.4198      1.00000
      3      -7.3276      1.00000
      4      -6.6663      1.00000
      5      -6.0715      1.00000
      6      -6.0536      1.00000
      7      -5.6904      1.00000
      8      -5.6215      1.00000
      9      -5.5283      1.00000
     10      -5.5084      1.00000
     11      -5.3727      1.00000
     12      -5.3252      1.00000
     13      -5.0621      1.00000
     14      -5.0128      1.00000
     15      -4.9053      1.00000
     16      -4.7366      1.00000
     17      -4.6412      1.00000
     18      -4.6116      1.00000
     19      -4.4304      1.00000
     20      -4.3213      1.00000
     21      -4.2120      1.00000
     22      -4.1779      1.00000
     23      -4.1332      1.00000
     24      -4.0967      1.00000
     25      -3.8669      1.00000
     26      -3.7116      1.00000
     27      -3.6313      1.00000
     28      -3.5879      1.00000
     29      -3.4792      1.00000
     30      -3.3716      1.00000
     31      -3.3485      1.00000
     32      -3.3101      1.00000
     33      -3.1891      1.00000
     34      -3.0527      1.00000
     35      -3.0194      1.00000
     36      -2.9823      1.00000
     37      -2.9470      1.00000
     38      -2.9064      1.00000
     39      -2.8091      1.00000
     40      -2.6657      1.00000
     41      -2.6285      1.00000
     42      -2.5328      1.00000
     43      -2.5157      1.00000
     44      -2.1797      1.00000
     45      -2.1624      1.00000
     46      -2.0684      1.00000
     47      -1.8557      1.00000
     48      -1.8359      1.00000
     49      -1.7463      1.00000
     50      -1.7344      1.00000
     51      -1.6341      1.00000
     52      -1.5960      1.00000
     53      -1.5298      1.00000
     54      -1.4651      1.00000
     55      -1.4611      1.00000
     56      -1.2936      1.00000
     57      -0.9189      1.00000
     58      -0.8665      1.00000
     59      -0.8251      1.00000
     60      -0.7400      1.00000
     61      -0.5363      1.00000
     62      -0.4600      1.00000
     63      -0.2192      1.00000
     64      -0.1408      1.00000
     65      -0.0462      0.99948
     66       0.0371      0.82221
     67       0.1295      0.04558
     68       0.4789      0.00000
     69       1.5117      0.00000
     70       2.0415      0.00000
     71       2.1260      0.00000
     72       2.1824      0.00000
     73       3.0103      0.00000
     74       3.0214      0.00000
     75       4.5213      0.00000
     76       4.7170      0.00000
     77       4.8220      0.00000
     78       5.4720      0.00000
     79       6.3924      0.00000
     80       6.8371      0.00000
     81       7.2830      0.00000
     82       7.4380      0.00000
     83       7.4936      0.00000
     84       7.5828      0.00000
     85       7.7934      0.00000
     86       7.9356      0.00000
     87       7.9820      0.00000
     88       7.9965      0.00000
     89       8.3161      0.00000
     90       8.5264      0.00000
     91       9.1303      0.00000
     92       9.3939      0.00000
     93       9.5249      0.00000
     94       9.6493      0.00000
     95       9.7133      0.00000
     96       9.8916      0.00000
     97      10.0046      0.00000
     98      10.0295      0.00000
     99      10.4644      0.00000
    100      10.6319      0.00000
    101      10.9626      0.00000
    102      11.0647      0.00000
    103      11.3690      0.00000
    104      11.6142      0.00000
    105      11.9227      0.00000
    106      12.1466      0.00000
    107      12.3043      0.00000
    108      12.4906      0.00000
    109      12.6830      0.00000
    110      12.7141      0.00000
    111      12.7531      0.00000
    112      12.8370      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8506      1.00000
      2      -7.4203      1.00000
      3      -7.3215      1.00000
      4      -6.6681      1.00000
      5      -6.0810      1.00000
      6      -6.0492      1.00000
      7      -5.7032      1.00000
      8      -5.6387      1.00000
      9      -5.5277      1.00000
     10      -5.5097      1.00000
     11      -5.3827      1.00000
     12      -5.2976      1.00000
     13      -5.0538      1.00000
     14      -5.0078      1.00000
     15      -4.8615      1.00000
     16      -4.7411      1.00000
     17      -4.6471      1.00000
     18      -4.6046      1.00000
     19      -4.4177      1.00000
     20      -4.2678      1.00000
     21      -4.2372      1.00000
     22      -4.1777      1.00000
     23      -4.1269      1.00000
     24      -4.0324      1.00000
     25      -3.9574      1.00000
     26      -3.7890      1.00000
     27      -3.6024      1.00000
     28      -3.5699      1.00000
     29      -3.4778      1.00000
     30      -3.3736      1.00000
     31      -3.3417      1.00000
     32      -3.3061      1.00000
     33      -3.1824      1.00000
     34      -3.0504      1.00000
     35      -3.0282      1.00000
     36      -2.9978      1.00000
     37      -2.9473      1.00000
     38      -2.9152      1.00000
     39      -2.8014      1.00000
     40      -2.6668      1.00000
     41      -2.6563      1.00000
     42      -2.5649      1.00000
     43      -2.5291      1.00000
     44      -2.2180      1.00000
     45      -2.1703      1.00000
     46      -2.1466      1.00000
     47      -1.8539      1.00000
     48      -1.8244      1.00000
     49      -1.7567      1.00000
     50      -1.7326      1.00000
     51      -1.6288      1.00000
     52      -1.5893      1.00000
     53      -1.4621      1.00000
     54      -1.4619      1.00000
     55      -1.4204      1.00000
     56      -1.0593      1.00000
     57      -1.0421      1.00000
     58      -0.9006      1.00000
     59      -0.8464      1.00000
     60      -0.8192      1.00000
     61      -0.5068      1.00000
     62      -0.3728      1.00000
     63      -0.2167      1.00000
     64      -0.1770      1.00000
     65      -0.0464      0.99949
     66       0.0472      0.73804
     67       0.1273      0.05179
     68       0.4772      0.00000
     69       1.5480      0.00000
     70       2.0325      0.00000
     71       2.1138      0.00000
     72       2.1444      0.00000
     73       2.9798      0.00000
     74       3.0287      0.00000
     75       4.5282      0.00000
     76       4.6430      0.00000
     77       4.8256      0.00000
     78       5.4388      0.00000
     79       6.4583      0.00000
     80       6.7521      0.00000
     81       7.4063      0.00000
     82       7.4332      0.00000
     83       7.4589      0.00000
     84       7.4934      0.00000
     85       7.7348      0.00000
     86       7.9270      0.00000
     87       7.9879      0.00000
     88       8.0127      0.00000
     89       8.3132      0.00000
     90       8.6706      0.00000
     91       9.1648      0.00000
     92       9.3701      0.00000
     93       9.5565      0.00000
     94       9.7069      0.00000
     95       9.7747      0.00000
     96       9.7952      0.00000
     97       9.9843      0.00000
     98      10.2177      0.00000
     99      10.4942      0.00000
    100      10.6837      0.00000
    101      11.0234      0.00000
    102      11.1696      0.00000
    103      11.4468      0.00000
    104      11.6699      0.00000
    105      11.8806      0.00000
    106      12.0878      0.00000
    107      12.3833      0.00000
    108      12.4255      0.00000
    109      12.5935      0.00000
    110      12.6972      0.00000
    111      12.8181      0.00000
    112      12.8594      0.00000
 Fermi energy:         0.0697556583

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8392      1.00000
      2      -9.1563      1.00000
      3      -7.5788      1.00000
      4      -7.0266      1.00000
      5      -6.7681      1.00000
      6      -6.5074      1.00000
      7      -6.4840      1.00000
      8      -6.4260      1.00000
      9      -6.3212      1.00000
     10      -6.3185      1.00000
     11      -6.2612      1.00000
     12      -5.8955      1.00000
     13      -5.8919      1.00000
     14      -5.8271      1.00000
     15      -5.7153      1.00000
     16      -5.7001      1.00000
     17      -5.6161      1.00000
     18      -4.6244      1.00000
     19      -4.5193      1.00000
     20      -4.1075      1.00000
     21      -3.9534      1.00000
     22      -3.9025      1.00000
     23      -3.8322      1.00000
     24      -3.6915      1.00000
     25      -3.5125      1.00000
     26      -3.5110      1.00000
     27      -3.4636      1.00000
     28      -3.2676      1.00000
     29      -3.2612      1.00000
     30      -3.1679      1.00000
     31      -3.1659      1.00000
     32      -2.9546      1.00000
     33      -2.8578      1.00000
     34      -2.7947      1.00000
     35      -2.7915      1.00000
     36      -2.3825      1.00000
     37      -2.2376      1.00000
     38      -2.1948      1.00000
     39      -1.8398      1.00000
     40      -1.5213      1.00000
     41      -1.3983      1.00000
     42      -1.3361      1.00000
     43      -1.3316      1.00000
     44      -1.3194      1.00000
     45      -1.2785      1.00000
     46      -1.2356      1.00000
     47      -0.8898      1.00000
     48      -0.7374      1.00000
     49      -0.6567      1.00000
     50      -0.5737      1.00000
     51      -0.3025      1.00000
     52      -0.2711      1.00000
     53      -0.2050      1.00000
     54      -0.1538      1.00000
     55      -0.1489      1.00000
     56      -0.0450      0.99941
     57      -0.0408      0.99912
     58       0.1990      0.00013
     59       0.2114      0.00003
     60       0.2142      0.00002
     61       0.2593      0.00000
     62       0.2959      0.00000
     63       0.2994      0.00000
     64       0.4305      0.00000
     65       0.4679      0.00000
     66       0.4707      0.00000
     67       0.4971      0.00000
     68       1.0000      0.00000
     69       1.1512      0.00000
     70       1.2859      0.00000
     71       1.6356      0.00000
     72       2.7528      0.00000
     73       2.7953      0.00000
     74       2.8130      0.00000
     75       2.8315      0.00000
     76       2.8710      0.00000
     77       2.8942      0.00000
     78       5.2709      0.00000
     79       5.6653      0.00000
     80       5.8755      0.00000
     81       5.9089      0.00000
     82       6.0046      0.00000
     83       6.0975      0.00000
     84       6.1286      0.00000
     85       6.4630      0.00000
     86       6.4958      0.00000
     87       6.8561      0.00000
     88       6.9096      0.00000
     89       7.7757      0.00000
     90       7.9907      0.00000
     91       8.5730      0.00000
     92       9.1993      0.00000
     93       9.4517      0.00000
     94       9.8454      0.00000
     95      10.1902      0.00000
     96      10.6404      0.00000
     97      10.8116      0.00000
     98      10.9292      0.00000
     99      11.0404      0.00000
    100      11.0511      0.00000
    101      11.0998      0.00000
    102      11.1497      0.00000
    103      11.2704      0.00000
    104      11.5349      0.00000
    105      11.9926      0.00000
    106      12.0651      0.00000
    107      12.1295      0.00000
    108      12.2625      0.00000
    109      12.4607      0.00000
    110      12.5038      0.00000
    111      12.5847      0.00000
    112      12.7899      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8378      1.00000
      2      -7.3969      1.00000
      3      -7.3004      1.00000
      4      -6.6734      1.00000
      5      -6.0607      1.00000
      6      -5.9931      1.00000
      7      -5.6631      1.00000
      8      -5.5812      1.00000
      9      -5.4900      1.00000
     10      -5.4760      1.00000
     11      -5.3238      1.00000
     12      -5.2864      1.00000
     13      -4.9662      1.00000
     14      -4.9078      1.00000
     15      -4.7607      1.00000
     16      -4.6732      1.00000
     17      -4.6047      1.00000
     18      -4.5888      1.00000
     19      -4.3565      1.00000
     20      -4.2742      1.00000
     21      -4.1548      1.00000
     22      -4.1181      1.00000
     23      -4.0864      1.00000
     24      -4.0612      1.00000
     25      -3.8807      1.00000
     26      -3.6613      1.00000
     27      -3.5818      1.00000
     28      -3.5451      1.00000
     29      -3.4572      1.00000
     30      -3.3275      1.00000
     31      -3.3079      1.00000
     32      -3.2537      1.00000
     33      -3.1610      1.00000
     34      -3.0137      1.00000
     35      -2.9905      1.00000
     36      -2.9345      1.00000
     37      -2.9090      1.00000
     38      -2.8804      1.00000
     39      -2.7840      1.00000
     40      -2.6155      1.00000
     41      -2.5597      1.00000
     42      -2.4521      1.00000
     43      -2.4000      1.00000
     44      -2.1019      1.00000
     45      -2.0511      1.00000
     46      -1.9983      1.00000
     47      -1.8158      1.00000
     48      -1.7913      1.00000
     49      -1.7189      1.00000
     50      -1.6790      1.00000
     51      -1.5957      1.00000
     52      -1.5332      1.00000
     53      -1.5120      1.00000
     54      -1.4125      1.00000
     55      -1.3848      1.00000
     56      -1.2351      1.00000
     57      -0.8579      1.00000
     58      -0.7903      1.00000
     59      -0.7796      1.00000
     60      -0.6793      1.00000
     61      -0.4897      1.00000
     62      -0.4057      1.00000
     63      -0.1605      1.00000
     64      -0.0783      0.99999
     65       0.0274      0.88475
     66       0.1608      0.00500
     67       0.2127      0.00003
     68       0.5373      0.00000
     69       1.5611      0.00000
     70       2.1155      0.00000
     71       2.1904      0.00000
     72       2.2376      0.00000
     73       3.0376      0.00000
     74       3.0544      0.00000
     75       4.5783      0.00000
     76       4.7255      0.00000
     77       4.8620      0.00000
     78       5.4817      0.00000
     79       6.3930      0.00000
     80       6.8558      0.00000
     81       7.2975      0.00000
     82       7.4546      0.00000
     83       7.5297      0.00000
     84       7.5924      0.00000
     85       7.8272      0.00000
     86       7.9359      0.00000
     87       8.0051      0.00000
     88       8.0342      0.00000
     89       8.3149      0.00000
     90       8.6129      0.00000
     91       9.1992      0.00000
     92       9.4469      0.00000
     93       9.4875      0.00000
     94       9.6514      0.00000
     95       9.7308      0.00000
     96       9.8782      0.00000
     97      10.0099      0.00000
     98      10.0925      0.00000
     99      10.5146      0.00000
    100      10.6702      0.00000
    101      10.9786      0.00000
    102      11.1091      0.00000
    103      11.4686      0.00000
    104      11.5597      0.00000
    105      11.8880      0.00000
    106      12.1341      0.00000
    107      12.2838      0.00000
    108      12.5476      0.00000
    109      12.5895      0.00000
    110      12.7207      0.00000
    111      12.8109      0.00000
    112      12.8827      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8378      1.00000
      2      -7.3999      1.00000
      3      -7.3053      1.00000
      4      -6.6549      1.00000
      5      -6.0515      1.00000
      6      -6.0277      1.00000
      7      -5.6368      1.00000
      8      -5.5598      1.00000
      9      -5.4898      1.00000
     10      -5.4629      1.00000
     11      -5.3268      1.00000
     12      -5.2785      1.00000
     13      -4.9827      1.00000
     14      -4.9067      1.00000
     15      -4.8470      1.00000
     16      -4.6936      1.00000
     17      -4.6037      1.00000
     18      -4.5733      1.00000
     19      -4.3773      1.00000
     20      -4.2923      1.00000
     21      -4.1377      1.00000
     22      -4.1181      1.00000
     23      -4.1031      1.00000
     24      -4.0136      1.00000
     25      -3.8072      1.00000
     26      -3.6643      1.00000
     27      -3.6049      1.00000
     28      -3.5334      1.00000
     29      -3.4425      1.00000
     30      -3.3224      1.00000
     31      -3.3149      1.00000
     32      -3.2547      1.00000
     33      -3.1625      1.00000
     34      -3.0113      1.00000
     35      -2.9844      1.00000
     36      -2.9399      1.00000
     37      -2.9096      1.00000
     38      -2.8702      1.00000
     39      -2.7597      1.00000
     40      -2.6194      1.00000
     41      -2.5654      1.00000
     42      -2.4849      1.00000
     43      -2.4533      1.00000
     44      -2.0931      1.00000
     45      -2.0525      1.00000
     46      -1.9915      1.00000
     47      -1.8094      1.00000
     48      -1.7915      1.00000
     49      -1.7143      1.00000
     50      -1.6751      1.00000
     51      -1.5963      1.00000
     52      -1.5405      1.00000
     53      -1.4962      1.00000
     54      -1.4143      1.00000
     55      -1.3944      1.00000
     56      -1.2318      1.00000
     57      -0.8609      1.00000
     58      -0.7804      1.00000
     59      -0.7749      1.00000
     60      -0.6806      1.00000
     61      -0.4885      1.00000
     62      -0.3984      1.00000
     63      -0.1675      1.00000
     64      -0.0834      0.99999
     65       0.0245      0.89966
     66       0.1635      0.00402
     67       0.2194      0.00001
     68       0.5324      0.00000
     69       1.5628      0.00000
     70       2.1150      0.00000
     71       2.1886      0.00000
     72       2.2348      0.00000
     73       3.0336      0.00000
     74       3.0583      0.00000
     75       4.5446      0.00000
     76       4.7491      0.00000
     77       4.8591      0.00000
     78       5.5040      0.00000
     79       6.4074      0.00000
     80       6.8519      0.00000
     81       7.3007      0.00000
     82       7.4760      0.00000
     83       7.5282      0.00000
     84       7.5946      0.00000
     85       7.8174      0.00000
     86       7.9651      0.00000
     87       8.0014      0.00000
     88       8.0200      0.00000
     89       8.3417      0.00000
     90       8.5509      0.00000
     91       9.1510      0.00000
     92       9.4144      0.00000
     93       9.5458      0.00000
     94       9.6689      0.00000
     95       9.7309      0.00000
     96       9.9092      0.00000
     97      10.0207      0.00000
     98      10.0447      0.00000
     99      10.4773      0.00000
    100      10.6530      0.00000
    101      10.9827      0.00000
    102      11.0928      0.00000
    103      11.3879      0.00000
    104      11.6321      0.00000
    105      11.9401      0.00000
    106      12.1680      0.00000
    107      12.3238      0.00000
    108      12.5077      0.00000
    109      12.7015      0.00000
    110      12.7294      0.00000
    111      12.7771      0.00000
    112      12.8589      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8380      1.00000
      2      -7.4006      1.00000
      3      -7.2995      1.00000
      4      -6.6563      1.00000
      5      -6.0621      1.00000
      6      -6.0240      1.00000
      7      -5.6533      1.00000
      8      -5.5753      1.00000
      9      -5.4865      1.00000
     10      -5.4664      1.00000
     11      -5.3373      1.00000
     12      -5.2507      1.00000
     13      -4.9679      1.00000
     14      -4.9027      1.00000
     15      -4.8050      1.00000
     16      -4.6993      1.00000
     17      -4.6064      1.00000
     18      -4.5672      1.00000
     19      -4.3737      1.00000
     20      -4.2179      1.00000
     21      -4.1804      1.00000
     22      -4.1094      1.00000
     23      -4.0898      1.00000
     24      -3.9654      1.00000
     25      -3.9051      1.00000
     26      -3.7318      1.00000
     27      -3.5749      1.00000
     28      -3.5135      1.00000
     29      -3.4435      1.00000
     30      -3.3221      1.00000
     31      -3.3125      1.00000
     32      -3.2521      1.00000
     33      -3.1557      1.00000
     34      -3.0076      1.00000
     35      -2.9889      1.00000
     36      -2.9556      1.00000
     37      -2.9101      1.00000
     38      -2.8799      1.00000
     39      -2.7518      1.00000
     40      -2.6311      1.00000
     41      -2.6095      1.00000
     42      -2.5143      1.00000
     43      -2.4491      1.00000
     44      -2.1594      1.00000
     45      -2.0671      1.00000
     46      -2.0213      1.00000
     47      -1.8015      1.00000
     48      -1.7901      1.00000
     49      -1.7064      1.00000
     50      -1.6883      1.00000
     51      -1.5921      1.00000
     52      -1.5329      1.00000
     53      -1.4098      1.00000
     54      -1.4003      1.00000
     55      -1.3828      1.00000
     56      -0.9953      1.00000
     57      -0.9808      1.00000
     58      -0.8355      1.00000
     59      -0.7718      1.00000
     60      -0.7649      1.00000
     61      -0.4541      1.00000
     62      -0.3231      1.00000
     63      -0.1619      1.00000
     64      -0.1180      1.00000
     65       0.0253      0.89562
     66       0.1666      0.00308
     67       0.2184      0.00001
     68       0.5310      0.00000
     69       1.5978      0.00000
     70       2.0946      0.00000
     71       2.1775      0.00000
     72       2.2039      0.00000
     73       3.0019      0.00000
     74       3.0663      0.00000
     75       4.5556      0.00000
     76       4.6666      0.00000
     77       4.8637      0.00000
     78       5.4746      0.00000
     79       6.4739      0.00000
     80       6.7663      0.00000
     81       7.4270      0.00000
     82       7.4479      0.00000
     83       7.4930      0.00000
     84       7.5276      0.00000
     85       7.7569      0.00000
     86       7.9563      0.00000
     87       8.0070      0.00000
     88       8.0370      0.00000
     89       8.3386      0.00000
     90       8.6980      0.00000
     91       9.1855      0.00000
     92       9.3910      0.00000
     93       9.5767      0.00000
     94       9.7230      0.00000
     95       9.7903      0.00000
     96       9.8199      0.00000
     97       9.9998      0.00000
     98      10.2309      0.00000
     99      10.5082      0.00000
    100      10.7020      0.00000
    101      11.0515      0.00000
    102      11.1972      0.00000
    103      11.4608      0.00000
    104      11.6850      0.00000
    105      11.8973      0.00000
    106      12.1082      0.00000
    107      12.4011      0.00000
    108      12.4481      0.00000
    109      12.6118      0.00000
    110      12.7140      0.00000
    111      12.8412      0.00000
    112      12.8805      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.693   0.005  -0.004  -0.007  -0.001  -6.790   0.005  -0.003
  0.005  -6.517   0.003  -0.002  -0.012   0.005  -6.619   0.003
 -0.004   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.605
 -0.007  -0.002   0.006  -6.518   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.692  -0.001  -0.012  -0.003
 -6.790   0.005  -0.003  -0.007  -0.001  -6.871   0.004  -0.003
  0.005  -6.619   0.003  -0.002  -0.012   0.004  -6.705   0.003
 -0.003   0.003  -6.605   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.620   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.789  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.674   0.006   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.006  -6.502   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.006   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.006  -6.501   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.853   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.603   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.773   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.001  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.544   0.018  -0.069  -0.183  -0.008  -1.712  -0.013   0.046   0.007   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.018   4.622   0.071  -0.051  -0.211  -0.010  -2.687  -0.045   0.034   0.039   0.029  -0.011  -0.276  -0.004  -0.001   0.019
 -0.069   0.071   4.465   0.132  -0.040   0.049  -0.046  -2.922  -0.086   0.028   1.041  -0.174   0.004  -0.380   0.000   0.000
 -0.183  -0.051   0.132   4.574   0.014   0.022   0.034  -0.084  -2.656  -0.007   0.053  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.211  -0.040   0.014   2.551   0.005   0.028   0.026  -0.010  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.712  -0.010   0.049   0.022   0.005   2.471   0.007  -0.033   0.107  -0.004   0.005  -0.001  -0.001  -0.000   0.055   0.000
 -0.013  -2.687  -0.046   0.034   0.028   0.007   2.640   0.029  -0.023   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.045  -2.922  -0.084   0.026  -0.033   0.029   3.158   0.055  -0.018  -0.832   0.083  -0.003   0.419  -0.001   0.000
  0.007   0.034  -0.086  -2.656  -0.010   0.107  -0.023   0.055   2.618   0.005  -0.028   0.008   0.001   0.005   0.266   0.000
  0.005   0.039   0.028  -0.007  -1.716  -0.004   0.094  -0.018   0.005   2.473   0.001  -0.000   0.056   0.000  -0.000  -0.003
 -0.007   0.029   1.041   0.053  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.174  -0.021  -0.001  -0.001   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.380  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.001   0.000  -0.278   0.001   0.055   0.001  -0.001   0.266  -0.000  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.117   0.034   0.062  -0.116  -0.017  -0.072  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.063  -0.001   0.036   0.006  -0.018  -0.035   0.001  -0.023  -0.003  -0.003  -0.001   0.001   0.002  -0.001   0.000
  0.117  -0.001   0.186  -0.007   0.073  -0.079   0.001  -0.109   0.005  -0.049   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.036  -0.007   0.098   0.028  -0.022  -0.023   0.005  -0.057  -0.019  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.062   0.006   0.073   0.028   0.111  -0.042  -0.003  -0.045  -0.017  -0.067   0.009  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.018  -0.079  -0.022  -0.042   0.068   0.011   0.048   0.013   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.035   0.001  -0.023  -0.003   0.011   0.015  -0.000   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.072   0.001  -0.109   0.005  -0.045   0.048  -0.000   0.058  -0.003   0.030  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.023   0.005  -0.057  -0.017   0.013   0.014  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.003  -0.049  -0.019  -0.067   0.029   0.002   0.030   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.005   0.009  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.115        -0.112
    CHARGE:  cpu time      0.4020: real time      0.4020
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7240: real time      2.7246
    STRESS:  cpu time      4.4352: real time      4.4358
    FORCOR:  cpu time      0.0609: real time      0.0609
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35554.50283 35474.73192-42220.75167    -0.67383     0.02558    20.29909
  Hartree 37558.28709 37543.09500-36816.63097    -0.13182     0.09375     2.11720
  E(xc)    -562.81008  -563.17933  -568.84743    -0.00549    -0.00793     0.09886
  Local  -75325.79828-75254.86435 76707.03004     0.51694    -0.28654   -16.39865
  n-local    19.31833    19.52479    19.17843    -0.01563    -0.00663    -0.31728
  augment   623.16165   624.84326   665.83101     0.04447     0.06881    -0.23182
  Kinetic  1843.15456  1865.98160  1952.89037     0.30360     0.14623    -5.45482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.06123   -18.74445     9.82245     0.03824     0.03327     0.11258
  in kB     -55.90045   -54.97146    28.80608     0.11215     0.09758     0.33017
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.651E-01 0.267E-01 0.187E+04   -.111E+00 -.459E-01 -.187E+04   0.290E-01 0.147E-01 -.118E+01   0.148E-04 0.594E-04 0.132E-02
   -.639E-01 -.837E-02 0.187E+04   0.112E+00 -.433E-01 -.187E+04   -.279E-01 0.336E-01 -.118E+01   -.161E-04 -.235E-04 0.140E-02
   -.348E-01 -.521E-01 0.187E+04   0.262E-02 0.109E+00 -.187E+04   0.212E-01 -.350E-01 -.125E+01   -.720E-04 -.268E-04 0.134E-02
   0.212E-01 0.799E-02 0.187E+04   -.341E-02 -.198E-01 -.187E+04   -.655E-02 0.845E-02 -.232E+01   0.731E-04 -.825E-05 0.132E-02
   0.314E+00 0.195E+01 0.116E+03   -.326E+00 -.234E+01 -.116E+03   0.879E-02 0.388E+00 0.922E+00   0.172E-04 0.635E-04 0.253E-02
   -.140E+00 -.353E+00 0.117E+03   0.154E+00 0.337E+00 -.117E+03   -.123E-01 0.293E-01 0.991E+00   -.404E-04 0.112E-04 0.257E-02
   -.206E+01 -.104E+01 0.117E+03   0.236E+01 0.124E+01 -.116E+03   -.298E+00 -.208E+00 0.813E+00   -.444E-04 -.482E-04 0.255E-02
   0.202E+01 -.633E+00 0.117E+03   -.235E+01 0.826E+00 -.117E+03   0.314E+00 -.203E+00 0.888E+00   0.323E-04 -.201E-04 0.250E-02
   -.361E+01 0.345E+00 -.148E+04   0.379E+01 -.337E+00 0.149E+04   -.244E+00 -.107E-01 -.230E+01   0.200E-03 -.984E-04 0.148E-02
   -.398E+00 -.187E+01 -.160E+04   0.244E+00 0.178E+01 0.160E+04   0.161E+00 0.111E+00 0.678E+00   0.711E-04 -.745E-05 0.143E-02
   -.161E+01 0.104E+01 -.160E+04   0.150E+01 -.104E+01 0.160E+04   0.119E+00 -.176E-02 0.101E+01   0.197E-03 -.733E-04 0.146E-02
   0.142E+01 0.844E+00 -.161E+04   -.139E+01 -.722E+00 0.160E+04   -.182E-01 -.124E+00 0.101E+01   0.193E-03 0.609E-04 0.150E-02
   0.485E+02 -.655E+00 -.139E+04   -.877E+02 0.112E+01 0.140E+04   0.392E+02 -.467E+00 -.105E+02   0.301E-03 0.128E-04 -.122E-03
   -.760E+02 0.793E+00 -.250E+03   0.837E+02 -.875E+00 0.253E+03   -.759E+01 0.809E-01 -.296E+01   -.257E-04 0.100E-05 -.883E-04
 -----------------------------------------------------------------------------------------------
   -.316E+02 0.384E+00 0.153E+02   -.142E-13 0.522E-14 -.227E-12   0.316E+02 -.384E+00 -.154E+02   0.901E-03 -.972E-04 0.212E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.017040     -0.004459     -0.943144
      4.15779      0.80017      8.00000         0.019697     -0.018028     -0.934184
      2.77186      3.20067      8.00000        -0.011102      0.021932     -0.989698
      5.54372      3.20067      8.00000         0.011305     -0.003348     -1.575152
      5.54372      1.60033     10.26321        -0.002905     -0.000043      1.160465
      2.77186      1.60033     10.26321         0.001675      0.013592      0.985974
      6.92965      4.00083     10.26321         0.001936     -0.008453      1.134014
      4.15779      4.00083     10.26321        -0.012324     -0.010721      1.143927
      0.00146      0.00244     12.73518        -0.066626     -0.001889      0.016347
      5.53826      4.79982     12.65939         0.006763      0.017523      0.009974
      6.92235      2.40464     12.66259         0.012201     -0.006594      0.014030
      4.15311      2.40283     12.66548         0.016197     -0.000924      0.013270
      5.42001      0.00789     14.72144        -0.017844      0.003238     -0.042190
      3.56826      4.79901     15.05437         0.058067     -0.001827      0.006368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018      0.000166      0.000167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26575216 eV

  energy  without entropy=      -80.24045379  energy(sigma->0) =      -80.25310297
 d Force = 0.2671780E-03[ 0.153E-03, 0.382E-03]  d Energy = 0.2855880E-03-0.184E-04
 d Force =-0.5436731E+01[-0.544E+01,-0.544E+01]  d Ewald  =-0.5436729E+01-0.208E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0364: real time      3.0369


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0021
    WAVPRE:  cpu time      0.2999: real time      0.3002
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3326: real time      0.3326
     LOOP+:  cpu time    102.6285: real time    102.6517


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.8993: real time      2.8998
     EDDAV:  cpu time      2.2618: real time      2.2622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3426: real time      0.3427
    MIXING:  cpu time      0.0920: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time      5.6862: real time      5.6872

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1495678E-02  (-0.1062741E+00)
 number of electron     127.0000011 magnetization       1.1553660
 augmentation part       37.9317072 magnetization       0.5969695

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034298 electrons x Angstroem
 Tr[quadrupol]      -638.945170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000195 eV
 added-field ion interaction         -0.427600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21327E-01    rms(broyden)= 0.21263E-01
  rms(prec ) = 0.21915E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69487150
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.45941671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00360125
  PAW double counting   =     11050.67352656   -10744.47817567
  entropy T*S    EENTRO =        -0.02534920
  eigenvalues    EBANDS =      -442.25730796
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26425560 eV

  energy without entropy =      -80.23890640  energy(sigma->0) =      -80.25158100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9042: real time      2.9052
     EDDAV:  cpu time      2.3750: real time      2.3752
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3324
    MIXING:  cpu time      0.1031: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time      5.8156: real time      5.8171

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1413982E-02  (-0.1642590E-02)
 number of electron     127.0000011 magnetization       1.1558608
 augmentation part       37.9350218 magnetization       0.5990033

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036475 electrons x Angstroem
 Tr[quadrupol]      -638.932972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14087E-01    rms(broyden)= 0.14082E-01
  rms(prec ) = 0.15050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8977
  0.8977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66769995
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.23693660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01190814
  PAW double counting   =     11050.90749083   -10744.71777486
  entropy T*S    EENTRO =        -0.02532320
  eigenvalues    EBANDS =      -442.45672848
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26566958 eV

  energy without entropy =      -80.24034639  energy(sigma->0) =      -80.25300799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9042: real time      2.9046
     EDDAV:  cpu time      2.3364: real time      2.3367
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1038: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time      5.7909: real time      5.7919

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1506499E-03  (-0.7770917E-04)
 number of electron     127.0000011 magnetization       1.1561123
 augmentation part       37.9342759 magnetization       0.5993652

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032075 electrons x Angstroem
 Tr[quadrupol]      -638.935419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000170 eV
 added-field ion interaction         -0.399895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14473E-01    rms(broyden)= 0.14473E-01
  rms(prec ) = 0.19405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7248
  1.0697  0.3799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72260100
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.22074666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00870976
  PAW double counting   =     11051.17141471   -10744.97928716
  entropy T*S    EENTRO =        -0.02566323
  eigenvalues    EBANDS =      -442.52684328
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26582023 eV

  energy without entropy =      -80.24015701  energy(sigma->0) =      -80.25298862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9036: real time      2.9038
     EDDAV:  cpu time      2.3322: real time      2.3328
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3585: real time      0.3586
    MIXING:  cpu time      0.1048: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time      5.8107: real time      5.8116

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.9695073E-04  (-0.8140212E-04)
 number of electron     127.0000011 magnetization       1.1567953
 augmentation part       37.9327613 magnetization       0.5991739

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037901 electrons x Angstroem
 Tr[quadrupol]      -638.933057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000238 eV
 added-field ion interaction         -0.472528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12106E-01    rms(broyden)= 0.12105E-01
  rms(prec ) = 0.16197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  1.5701  0.7319  0.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64990112
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.23825321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00914625
  PAW double counting   =     11051.29297512   -10745.10042936
  entropy T*S    EENTRO =        -0.02517252
  eigenvalues    EBANDS =      -442.43788531
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26572328 eV

  energy without entropy =      -80.24055076  energy(sigma->0) =      -80.25313702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1210: real time      0.1211
    SETDIJ:  cpu time      2.9057: real time      2.9062
     EDDAV:  cpu time      2.3235: real time      2.3241
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3341: real time      0.3342
    MIXING:  cpu time      0.1050: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.7902: real time      5.7914

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1653654E-03  (-0.3445949E-04)
 number of electron     127.0000011 magnetization       1.1573202
 augmentation part       37.9341329 magnetization       0.5998579

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035813 electrons x Angstroem
 Tr[quadrupol]      -638.925944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000212 eV
 added-field ion interaction         -0.446489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69613E-02    rms(broyden)= 0.69611E-02
  rms(prec ) = 0.73605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8963
  2.2075  0.8212  0.3713  0.1854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67596519
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.03684798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01035251
  PAW double counting   =     11051.32317873   -10745.13284094
  entropy T*S    EENTRO =        -0.02538277
  eigenvalues    EBANDS =      -442.66397730
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26555792 eV

  energy without entropy =      -80.24017515  energy(sigma->0) =      -80.25286653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9016: real time      2.9022
     EDDAV:  cpu time      2.3976: real time      2.3979
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3328
    MIXING:  cpu time      0.1064: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.8509: real time      5.8521

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2076300E-04  (-0.9293885E-05)
 number of electron     127.0000011 magnetization       1.1574481
 augmentation part       37.9338752 magnetization       0.6010222

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035967 electrons x Angstroem
 Tr[quadrupol]      -638.925944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000214 eV
 added-field ion interaction         -0.448407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21769E-02    rms(broyden)= 0.21768E-02
  rms(prec ) = 0.22778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8696
  2.3261  0.8893  0.5898  0.1863  0.3567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67404522
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.04329253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01028962
  PAW double counting   =     11051.46343386   -10745.27354461
  entropy T*S    EENTRO =        -0.02536591
  eigenvalues    EBANDS =      -442.65509744
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26553715 eV

  energy without entropy =      -80.24017125  energy(sigma->0) =      -80.25285420


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.9055: real time      2.9068
     EDDAV:  cpu time      2.3741: real time      2.3746
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3324
    MIXING:  cpu time      0.1077: real time      0.1077
    --------------------------------------------
      LOOP:  cpu time      5.8303: real time      5.8323

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1076694E-04  (-0.9600436E-06)
 number of electron     127.0000011 magnetization       1.1576161
 augmentation part       37.9337345 magnetization       0.6003727

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035999 electrons x Angstroem
 Tr[quadrupol]      -638.925434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.448806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11070E-02    rms(broyden)= 0.11069E-02
  rms(prec ) = 0.11832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.3530  0.7643  0.7643  0.1862  0.4295  0.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67364583
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.03085083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00989452
  PAW double counting   =     11051.47278814   -10745.28277534
  entropy T*S    EENTRO =        -0.02540631
  eigenvalues    EBANDS =      -442.66683857
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26554792 eV

  energy without entropy =      -80.24014161  energy(sigma->0) =      -80.25284477


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.8987: real time      2.8994
     EDDAV:  cpu time      2.2252: real time      2.2256
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3337
    MIXING:  cpu time      0.1095: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time      5.6778: real time      5.6790

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4643669E-05  (-0.2348541E-06)
 number of electron     127.0000011 magnetization       1.1578725
 augmentation part       37.9337216 magnetization       0.6011076

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036059 electrons x Angstroem
 Tr[quadrupol]      -638.925074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.449560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80431E-03    rms(broyden)= 0.80429E-03
  rms(prec ) = 0.86372E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9069
  2.4195  1.1985  1.1985  0.6387  0.1862  0.3533  0.3533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67289152
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38295.02508713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00976329
  PAW double counting   =     11051.45578339   -10745.26579440
  entropy T*S    EENTRO =        -0.02536847
  eigenvalues    EBANDS =      -442.67173540
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26555257 eV

  energy without entropy =      -80.24018409  energy(sigma->0) =      -80.25286833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9038: real time      2.9045
     EDDAV:  cpu time      2.0899: real time      2.0902
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3490: real time      0.3491
    MIXING:  cpu time      0.1151: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time      5.5710: real time      5.5723

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1615081E-04  (-0.1874463E-06)
 number of electron     127.0000011 magnetization       1.1580742
 augmentation part       37.9337223 magnetization       0.6007750

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036318 electrons x Angstroem
 Tr[quadrupol]      -638.923655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000218 eV
 added-field ion interaction         -0.452794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66757E-03    rms(broyden)= 0.66756E-03
  rms(prec ) = 0.86688E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8978
  2.4988  1.3179  1.3179  0.6540  0.1862  0.4823  0.4157  0.3099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66965433
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.99995913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00973223
  PAW double counting   =     11051.40763805   -10745.21779251
  entropy T*S    EENTRO =        -0.02538652
  eigenvalues    EBANDS =      -442.69344981
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26556872 eV

  energy without entropy =      -80.24018220  energy(sigma->0) =      -80.25287546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9015: real time      2.9022
     EDDAV:  cpu time      1.9822: real time      1.9825
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3417: real time      0.3417
    MIXING:  cpu time      0.1127: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      5.4512: real time      5.4523

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5878675E-05  (-0.9214460E-07)
 number of electron     127.0000011 magnetization       1.1582077
 augmentation part       37.9337235 magnetization       0.6011957

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036381 electrons x Angstroem
 Tr[quadrupol]      -638.922886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000219 eV
 added-field ion interaction         -0.453577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40422E-03    rms(broyden)= 0.40421E-03
  rms(prec ) = 0.55160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9053
  2.5226  1.7870  1.0767  0.8930  0.1862  0.5549  0.4346  0.3763  0.3167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66887030
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.98517284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00965950
  PAW double counting   =     11051.38835202   -10745.19852587
  entropy T*S    EENTRO =        -0.02538033
  eigenvalues    EBANDS =      -442.70737200
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26557459 eV

  energy without entropy =      -80.24019427  energy(sigma->0) =      -80.25288443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1131
    SETDIJ:  cpu time      2.9063: real time      2.9068
     EDDAV:  cpu time      1.9245: real time      1.9250
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3844: real time      0.3847
    MIXING:  cpu time      0.1154: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time      5.4444: real time      5.4457

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5316127E-05  (-0.2868900E-07)
 number of electron     127.0000011 magnetization       1.1582937
 augmentation part       37.9337335 magnetization       0.6011398

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036448 electrons x Angstroem
 Tr[quadrupol]      -638.922128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21624E-03    rms(broyden)= 0.21623E-03
  rms(prec ) = 0.31752E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8767
  2.4855  1.8947  0.9957  0.9957  0.5842  0.5842  0.1862  0.3975  0.3382  0.3055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66804273
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.96966302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00954949
  PAW double counting   =     11051.37634958   -10745.18651022
  entropy T*S    EENTRO =        -0.02538737
  eigenvalues    EBANDS =      -442.72195575
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26557991 eV

  energy without entropy =      -80.24019254  energy(sigma->0) =      -80.25288622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1219: real time      0.1227
    SETDIJ:  cpu time      2.9122: real time      2.9129
     EDDAV:  cpu time      1.8719: real time      1.8727
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3367: real time      0.3367
    MIXING:  cpu time      0.1155: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time      5.3590: real time      5.3613

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2292712E-05  (-0.6933477E-08)
 number of electron     127.0000011 magnetization       1.1584850
 augmentation part       37.9337374 magnetization       0.6013451

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036488 electrons x Angstroem
 Tr[quadrupol]      -638.921686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13712E-03    rms(broyden)= 0.13711E-03
  rms(prec ) = 0.20703E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8985
  2.5039  2.0096  1.1208  1.1208  0.7694  0.1862  0.5608  0.5608  0.4013  0.3390
  0.3106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66753423
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.96112320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00948971
  PAW double counting   =     11051.37393006   -10745.18407294
  entropy T*S    EENTRO =        -0.02538762
  eigenvalues    EBANDS =      -442.72994708
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26558220 eV

  energy without entropy =      -80.24019458  energy(sigma->0) =      -80.25288839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9003: real time      2.9009
     EDDAV:  cpu time      1.9036: real time      1.9040
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3333
    MIXING:  cpu time      0.1176: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      5.3675: real time      5.3687

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.4705340E-05  (-0.4808046E-08)
 number of electron     127.0000011 magnetization       1.1586663
 augmentation part       37.9337488 magnetization       0.6015187

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036615 electrons x Angstroem
 Tr[quadrupol]      -638.920640

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000222 eV
 added-field ion interaction         -0.456491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10825E-03    rms(broyden)= 0.10825E-03
  rms(prec ) = 0.16571E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9278
  2.6091  2.1534  1.3012  1.3012  0.8057  0.6689  0.6097  0.1862  0.4573  0.3881
  0.3438  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66595357
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.94190139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00941653
  PAW double counting   =     11051.36933841   -10745.17947364
  entropy T*S    EENTRO =        -0.02538843
  eigenvalues    EBANDS =      -442.74752661
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26558691 eV

  energy without entropy =      -80.24019848  energy(sigma->0) =      -80.25289269


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9018: real time      2.9023
     EDDAV:  cpu time      1.9153: real time      1.9156
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3336
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      5.3811: real time      5.3821

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3986068E-05  (-0.3614388E-08)
 number of electron     127.0000011 magnetization       1.1589596
 augmentation part       37.9337498 magnetization       0.6017807

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036738 electrons x Angstroem
 Tr[quadrupol]      -638.919671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000224 eV
 added-field ion interaction         -0.458024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89141E-04    rms(broyden)= 0.89140E-04
  rms(prec ) = 0.13548E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9983
  2.9028  2.4424  1.5400  1.1461  1.1461  0.9568  0.5938  0.5938  0.1862  0.4388
  0.3818  0.3407  0.3090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66441867
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.92542576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00936057
  PAW double counting   =     11051.36836307   -10745.17849130
  entropy T*S    EENTRO =        -0.02538878
  eigenvalues    EBANDS =      -442.76242201
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26559090 eV

  energy without entropy =      -80.24020211  energy(sigma->0) =      -80.25289650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9053: real time      2.9060
     EDDAV:  cpu time      1.9207: real time      1.9210
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      5.3915: real time      5.3925

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5203714E-05  (-0.6866927E-08)
 number of electron     127.0000011 magnetization       1.1591238
 augmentation part       37.9337468 magnetization       0.6019192

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036945 electrons x Angstroem
 Tr[quadrupol]      -638.918082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000226 eV
 added-field ion interaction         -0.460599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78578E-04    rms(broyden)= 0.78576E-04
  rms(prec ) = 0.11323E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0827
  4.0884  2.4845  1.8434  1.2268  1.2268  0.9061  0.1862  0.6263  0.5570  0.5570
  0.4235  0.3860  0.3369  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66184125
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.89983686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00927778
  PAW double counting   =     11051.37083981   -10745.18095643
  entropy T*S    EENTRO =        -0.02538961
  eigenvalues    EBANDS =      -442.78536668
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26559610 eV

  energy without entropy =      -80.24020649  energy(sigma->0) =      -80.25290130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1100
    SETDIJ:  cpu time      2.9061: real time      2.9064
     EDDAV:  cpu time      1.9149: real time      1.9152
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3317
    MIXING:  cpu time      0.1233: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      5.3867: real time      5.3875

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2215391E-05  (-0.2986889E-08)
 number of electron     127.0000011 magnetization       1.1592140
 augmentation part       37.9337480 magnetization       0.6019883

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037058 electrons x Angstroem
 Tr[quadrupol]      -638.917168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000227 eV
 added-field ion interaction         -0.462009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46031E-04    rms(broyden)= 0.46031E-04
  rms(prec ) = 0.67385E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1404
  5.0045  2.5133  1.8732  1.3368  1.3368  0.8800  0.8800  0.1862  0.5965  0.5965
  0.4695  0.3090  0.3375  0.3897  0.3968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66043046
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.88566143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00922716
  PAW double counting   =     11051.37272186   -10745.18283991
  entropy T*S    EENTRO =        -0.02539034
  eigenvalues    EBANDS =      -442.79808075
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26559831 eV

  energy without entropy =      -80.24020797  energy(sigma->0) =      -80.25290314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9029: real time      2.9035
     EDDAV:  cpu time      1.8887: real time      1.8891
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9025: real time      4.9035

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.9018258E-06  (-0.1027514E-08)
 number of electron     127.0000011 magnetization       1.1592140
 augmentation part       37.9337480 magnetization       0.6019883

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037122 electrons x Angstroem
 Tr[quadrupol]      -638.916623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000228 eV
 added-field ion interaction         -0.462812 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65962629
  Ewald energy   TEWEN  =     28819.36602180
  -Hartree energ DENC   =    -38294.87814067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00920272
  PAW double counting   =     11051.37408101   -10745.18420909
  entropy T*S    EENTRO =        -0.02539060
  eigenvalues    EBANDS =      -442.80476352
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26559922 eV

  energy without entropy =      -80.24020862  energy(sigma->0) =      -80.25290392


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7438       2 -73.7467       3 -73.7487       4 -73.7723       5 -74.1261
       6 -73.9475       7 -74.1233       8 -74.1204       9 -74.6345      10 -73.6396
      11 -73.6370      12 -73.6291      13 -75.1909      14 -39.0021
 
 
 
 E-fermi :   0.0640     XC(G=0):  -5.6242     alpha+bet : -5.6948

 val. band max:        0.0413202545   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0647818012   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0234615467
 Fermi energy:         0.0640080045

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8508      1.00000
      2      -9.1806      1.00000
      3      -7.5920      1.00000
      4      -7.0791      1.00000
      5      -6.7956      1.00000
      6      -6.5965      1.00000
      7      -6.5819      1.00000
      8      -6.4969      1.00000
      9      -6.3618      1.00000
     10      -6.3589      1.00000
     11      -6.3014      1.00000
     12      -5.9204      1.00000
     13      -5.9164      1.00000
     14      -5.8521      1.00000
     15      -5.7803      1.00000
     16      -5.7660      1.00000
     17      -5.6814      1.00000
     18      -4.6486      1.00000
     19      -4.5416      1.00000
     20      -4.1396      1.00000
     21      -4.0085      1.00000
     22      -3.9712      1.00000
     23      -3.9086      1.00000
     24      -3.7712      1.00000
     25      -3.6426      1.00000
     26      -3.6419      1.00000
     27      -3.5286      1.00000
     28      -3.3281      1.00000
     29      -3.3235      1.00000
     30      -3.2008      1.00000
     31      -3.1988      1.00000
     32      -2.9856      1.00000
     33      -2.9323      1.00000
     34      -2.8697      1.00000
     35      -2.8563      1.00000
     36      -2.4186      1.00000
     37      -2.2685      1.00000
     38      -2.2248      1.00000
     39      -1.9192      1.00000
     40      -1.5583      1.00000
     41      -1.4522      1.00000
     42      -1.4153      1.00000
     43      -1.4077      1.00000
     44      -1.3653      1.00000
     45      -1.3485      1.00000
     46      -1.3141      1.00000
     47      -0.9380      1.00000
     48      -0.7754      1.00000
     49      -0.6925      1.00000
     50      -0.6247      1.00000
     51      -0.3767      1.00000
     52      -0.3417      1.00000
     53      -0.2658      1.00000
     54      -0.2074      1.00000
     55      -0.2033      1.00000
     56      -0.1177      1.00000
     57      -0.1106      1.00000
     58       0.0345      0.79798
     59       0.0648      0.49127
     60       0.0664      0.47268
     61       0.2037      0.00004
     62       0.2542      0.00000
     63       0.2572      0.00000
     64       0.3805      0.00000
     65       0.3808      0.00000
     66       0.3813      0.00000
     67       0.4670      0.00000
     68       0.9760      0.00000
     69       1.1369      0.00000
     70       1.2685      0.00000
     71       1.6096      0.00000
     72       2.7144      0.00000
     73       2.7434      0.00000
     74       2.7739      0.00000
     75       2.7810      0.00000
     76       2.8088      0.00000
     77       2.8456      0.00000
     78       5.2628      0.00000
     79       5.6551      0.00000
     80       5.8488      0.00000
     81       5.8735      0.00000
     82       5.9387      0.00000
     83       6.0649      0.00000
     84       6.0977      0.00000
     85       6.4209      0.00000
     86       6.4587      0.00000
     87       6.8012      0.00000
     88       6.8565      0.00000
     89       7.7400      0.00000
     90       7.9738      0.00000
     91       8.5516      0.00000
     92       9.1922      0.00000
     93       9.4383      0.00000
     94       9.8393      0.00000
     95      10.1635      0.00000
     96      10.6223      0.00000
     97      10.7946      0.00000
     98      10.9195      0.00000
     99      11.0250      0.00000
    100      11.0389      0.00000
    101      11.0884      0.00000
    102      11.1446      0.00000
    103      11.2519      0.00000
    104      11.5426      0.00000
    105      11.9778      0.00000
    106      12.0530      0.00000
    107      12.1202      0.00000
    108      12.2485      0.00000
    109      12.4420      0.00000
    110      12.4910      0.00000
    111      12.5686      0.00000
    112      12.7644      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8494      1.00000
      2      -7.4250      1.00000
      3      -7.3301      1.00000
      4      -6.6735      1.00000
      5      -6.0884      1.00000
      6      -6.0248      1.00000
      7      -5.7208      1.00000
      8      -5.6556      1.00000
      9      -5.5370      1.00000
     10      -5.5292      1.00000
     11      -5.3765      1.00000
     12      -5.3421      1.00000
     13      -5.0587      1.00000
     14      -5.0200      1.00000
     15      -4.8193      1.00000
     16      -4.7236      1.00000
     17      -4.6499      1.00000
     18      -4.6338      1.00000
     19      -4.3964      1.00000
     20      -4.3082      1.00000
     21      -4.2338      1.00000
     22      -4.1853      1.00000
     23      -4.1550      1.00000
     24      -4.1191      1.00000
     25      -3.9533      1.00000
     26      -3.7179      1.00000
     27      -3.6172      1.00000
     28      -3.5982      1.00000
     29      -3.5042      1.00000
     30      -3.3805      1.00000
     31      -3.3433      1.00000
     32      -3.3106      1.00000
     33      -3.1942      1.00000
     34      -3.0613      1.00000
     35      -3.0308      1.00000
     36      -2.9821      1.00000
     37      -2.9516      1.00000
     38      -2.9229      1.00000
     39      -2.8391      1.00000
     40      -2.6651      1.00000
     41      -2.6377      1.00000
     42      -2.5396      1.00000
     43      -2.4377      1.00000
     44      -2.1896      1.00000
     45      -2.1676      1.00000
     46      -2.0852      1.00000
     47      -1.8613      1.00000
     48      -1.8450      1.00000
     49      -1.7599      1.00000
     50      -1.7426      1.00000
     51      -1.6403      1.00000
     52      -1.5945      1.00000
     53      -1.5542      1.00000
     54      -1.4696      1.00000
     55      -1.4536      1.00000
     56      -1.3021      1.00000
     57      -0.9229      1.00000
     58      -0.8850      1.00000
     59      -0.8340      1.00000
     60      -0.7446      1.00000
     61      -0.5428      1.00000
     62      -0.4742      1.00000
     63      -0.2190      1.00000
     64      -0.1384      1.00000
     65      -0.0491      0.99931
     66       0.0315      0.82077
     67       0.1137      0.07995
     68       0.4723      0.00000
     69       1.5060      0.00000
     70       2.0350      0.00000
     71       2.1205      0.00000
     72       2.1783      0.00000
     73       3.0071      0.00000
     74       3.0119      0.00000
     75       4.5508      0.00000
     76       4.6900      0.00000
     77       4.8208      0.00000
     78       5.4455      0.00000
     79       6.3918      0.00000
     80       6.8413      0.00000
     81       7.2820      0.00000
     82       7.4081      0.00000
     83       7.4855      0.00000
     84       7.5849      0.00000
     85       7.8107      0.00000
     86       7.9099      0.00000
     87       7.9799      0.00000
     88       8.0050      0.00000
     89       8.2869      0.00000
     90       8.5868      0.00000
     91       9.1859      0.00000
     92       9.4269      0.00000
     93       9.4765      0.00000
     94       9.6359      0.00000
     95       9.7117      0.00000
     96       9.8633      0.00000
     97       9.9953      0.00000
     98      10.0820      0.00000
     99      10.5053      0.00000
    100      10.6397      0.00000
    101      10.9612      0.00000
    102      11.0878      0.00000
    103      11.4480      0.00000
    104      11.5441      0.00000
    105      11.8725      0.00000
    106      12.1103      0.00000
    107      12.2566      0.00000
    108      12.5281      0.00000
    109      12.5770      0.00000
    110      12.7057      0.00000
    111      12.7872      0.00000
    112      12.8573      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8494      1.00000
      2      -7.4256      1.00000
      3      -7.3356      1.00000
      4      -6.6553      1.00000
      5      -6.0782      1.00000
      6      -6.0607      1.00000
      7      -5.6952      1.00000
      8      -5.6275      1.00000
      9      -5.5349      1.00000
     10      -5.5159      1.00000
     11      -5.3806      1.00000
     12      -5.3329      1.00000
     13      -5.0681      1.00000
     14      -5.0198      1.00000
     15      -4.9106      1.00000
     16      -4.7445      1.00000
     17      -4.6495      1.00000
     18      -4.6190      1.00000
     19      -4.4347      1.00000
     20      -4.3253      1.00000
     21      -4.2194      1.00000
     22      -4.1834      1.00000
     23      -4.1414      1.00000
     24      -4.1046      1.00000
     25      -3.8713      1.00000
     26      -3.7177      1.00000
     27      -3.6310      1.00000
     28      -3.5935      1.00000
     29      -3.4846      1.00000
     30      -3.3781      1.00000
     31      -3.3577      1.00000
     32      -3.3161      1.00000
     33      -3.1953      1.00000
     34      -3.0591      1.00000
     35      -3.0248      1.00000
     36      -2.9888      1.00000
     37      -2.9534      1.00000
     38      -2.9134      1.00000
     39      -2.8163      1.00000
     40      -2.6729      1.00000
     41      -2.6343      1.00000
     42      -2.5402      1.00000
     43      -2.5242      1.00000
     44      -2.1866      1.00000
     45      -2.1685      1.00000
     46      -2.0715      1.00000
     47      -1.8610      1.00000
     48      -1.8433      1.00000
     49      -1.7520      1.00000
     50      -1.7411      1.00000
     51      -1.6414      1.00000
     52      -1.6028      1.00000
     53      -1.5339      1.00000
     54      -1.4714      1.00000
     55      -1.4682      1.00000
     56      -1.2997      1.00000
     57      -0.9253      1.00000
     58      -0.8718      1.00000
     59      -0.8313      1.00000
     60      -0.7463      1.00000
     61      -0.5406      1.00000
     62      -0.4646      1.00000
     63      -0.2246      1.00000
     64      -0.1466      1.00000
     65      -0.0527      0.99952
     66       0.0308      0.82615
     67       0.1251      0.04196
     68       0.4736      0.00000
     69       1.5088      0.00000
     70       2.0352      0.00000
     71       2.1201      0.00000
     72       2.1765      0.00000
     73       3.0051      0.00000
     74       3.0137      0.00000
     75       4.5199      0.00000
     76       4.7128      0.00000
     77       4.8178      0.00000
     78       5.4704      0.00000
     79       6.4030      0.00000
     80       6.8385      0.00000
     81       7.2842      0.00000
     82       7.4330      0.00000
     83       7.4914      0.00000
     84       7.5885      0.00000
     85       7.7985      0.00000
     86       7.9374      0.00000
     87       7.9775      0.00000
     88       7.9899      0.00000
     89       8.3090      0.00000
     90       8.5288      0.00000
     91       9.1318      0.00000
     92       9.3951      0.00000
     93       9.5259      0.00000
     94       9.6477      0.00000
     95       9.7132      0.00000
     96       9.8942      0.00000
     97      10.0041      0.00000
     98      10.0293      0.00000
     99      10.4695      0.00000
    100      10.6307      0.00000
    101      10.9698      0.00000
    102      11.0680      0.00000
    103      11.3668      0.00000
    104      11.6133      0.00000
    105      11.9217      0.00000
    106      12.1454      0.00000
    107      12.3053      0.00000
    108      12.4925      0.00000
    109      12.6832      0.00000
    110      12.7140      0.00000
    111      12.7539      0.00000
    112      12.8341      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8496      1.00000
      2      -7.4264      1.00000
      3      -7.3293      1.00000
      4      -6.6561      1.00000
      5      -6.0899      1.00000
      6      -6.0563      1.00000
      7      -5.7084      1.00000
      8      -5.6456      1.00000
      9      -5.5354      1.00000
     10      -5.5171      1.00000
     11      -5.3901      1.00000
     12      -5.3069      1.00000
     13      -5.0600      1.00000
     14      -5.0149      1.00000
     15      -4.8650      1.00000
     16      -4.7481      1.00000
     17      -4.6535      1.00000
     18      -4.6136      1.00000
     19      -4.4217      1.00000
     20      -4.2758      1.00000
     21      -4.2426      1.00000
     22      -4.1839      1.00000
     23      -4.1342      1.00000
     24      -4.0406      1.00000
     25      -3.9588      1.00000
     26      -3.7929      1.00000
     27      -3.6058      1.00000
     28      -3.5744      1.00000
     29      -3.4842      1.00000
     30      -3.3793      1.00000
     31      -3.3494      1.00000
     32      -3.3120      1.00000
     33      -3.1885      1.00000
     34      -3.0566      1.00000
     35      -3.0329      1.00000
     36      -3.0040      1.00000
     37      -2.9538      1.00000
     38      -2.9221      1.00000
     39      -2.8071      1.00000
     40      -2.6772      1.00000
     41      -2.6596      1.00000
     42      -2.5713      1.00000
     43      -2.5365      1.00000
     44      -2.2221      1.00000
     45      -2.1774      1.00000
     46      -2.1535      1.00000
     47      -1.8602      1.00000
     48      -1.8287      1.00000
     49      -1.7622      1.00000
     50      -1.7407      1.00000
     51      -1.6357      1.00000
     52      -1.5958      1.00000
     53      -1.4695      1.00000
     54      -1.4680      1.00000
     55      -1.4273      1.00000
     56      -1.0646      1.00000
     57      -1.0486      1.00000
     58      -0.9060      1.00000
     59      -0.8527      1.00000
     60      -0.8259      1.00000
     61      -0.5118      1.00000
     62      -0.3776      1.00000
     63      -0.2219      1.00000
     64      -0.1825      1.00000
     65      -0.0523      0.99950
     66       0.0413      0.73947
     67       0.1221      0.05012
     68       0.4703      0.00000
     69       1.5453      0.00000
     70       2.0259      0.00000
     71       2.1091      0.00000
     72       2.1367      0.00000
     73       2.9742      0.00000
     74       3.0214      0.00000
     75       4.5258      0.00000
     76       4.6403      0.00000
     77       4.8211      0.00000
     78       5.4371      0.00000
     79       6.4657      0.00000
     80       6.7554      0.00000
     81       7.4048      0.00000
     82       7.4349      0.00000
     83       7.4587      0.00000
     84       7.4879      0.00000
     85       7.7422      0.00000
     86       7.9309      0.00000
     87       7.9817      0.00000
     88       8.0077      0.00000
     89       8.3065      0.00000
     90       8.6688      0.00000
     91       9.1710      0.00000
     92       9.3685      0.00000
     93       9.5550      0.00000
     94       9.7082      0.00000
     95       9.7767      0.00000
     96       9.7982      0.00000
     97       9.9839      0.00000
     98      10.2240      0.00000
     99      10.4959      0.00000
    100      10.6832      0.00000
    101      11.0270      0.00000
    102      11.1717      0.00000
    103      11.4452      0.00000
    104      11.6700      0.00000
    105      11.8855      0.00000
    106      12.0857      0.00000
    107      12.3837      0.00000
    108      12.4276      0.00000
    109      12.5927      0.00000
    110      12.6972      0.00000
    111      12.8176      0.00000
    112      12.8568      0.00000
 Fermi energy:         0.0640080045

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8380      1.00000
      2      -9.1640      1.00000
      3      -7.5848      1.00000
      4      -7.0333      1.00000
      5      -6.7611      1.00000
      6      -6.5136      1.00000
      7      -6.4909      1.00000
      8      -6.4310      1.00000
      9      -6.3287      1.00000
     10      -6.3261      1.00000
     11      -6.2644      1.00000
     12      -5.9023      1.00000
     13      -5.8987      1.00000
     14      -5.8341      1.00000
     15      -5.7228      1.00000
     16      -5.7076      1.00000
     17      -5.6234      1.00000
     18      -4.6244      1.00000
     19      -4.5209      1.00000
     20      -4.1149      1.00000
     21      -3.9584      1.00000
     22      -3.9081      1.00000
     23      -3.8403      1.00000
     24      -3.6953      1.00000
     25      -3.5187      1.00000
     26      -3.5170      1.00000
     27      -3.4658      1.00000
     28      -3.2745      1.00000
     29      -3.2679      1.00000
     30      -3.1744      1.00000
     31      -3.1723      1.00000
     32      -2.9601      1.00000
     33      -2.8642      1.00000
     34      -2.8018      1.00000
     35      -2.7982      1.00000
     36      -2.3831      1.00000
     37      -2.2450      1.00000
     38      -2.1990      1.00000
     39      -1.8490      1.00000
     40      -1.5263      1.00000
     41      -1.4052      1.00000
     42      -1.3444      1.00000
     43      -1.3365      1.00000
     44      -1.3262      1.00000
     45      -1.2854      1.00000
     46      -1.2401      1.00000
     47      -0.8940      1.00000
     48      -0.7438      1.00000
     49      -0.6629      1.00000
     50      -0.5782      1.00000
     51      -0.3075      1.00000
     52      -0.2759      1.00000
     53      -0.2106      1.00000
     54      -0.1581      1.00000
     55      -0.1537      1.00000
     56      -0.0520      0.99949
     57      -0.0443      0.99891
     58       0.1933      0.00013
     59       0.2053      0.00003
     60       0.2083      0.00002
     61       0.2532      0.00000
     62       0.2900      0.00000
     63       0.2935      0.00000
     64       0.4244      0.00000
     65       0.4621      0.00000
     66       0.4649      0.00000
     67       0.4905      0.00000
     68       0.9939      0.00000
     69       1.1443      0.00000
     70       1.2787      0.00000
     71       1.6259      0.00000
     72       2.7470      0.00000
     73       2.7894      0.00000
     74       2.8078      0.00000
     75       2.8251      0.00000
     76       2.8656      0.00000
     77       2.8874      0.00000
     78       5.2773      0.00000
     79       5.6666      0.00000
     80       5.8720      0.00000
     81       5.9026      0.00000
     82       5.9991      0.00000
     83       6.0919      0.00000
     84       6.1228      0.00000
     85       6.4633      0.00000
     86       6.4952      0.00000
     87       6.8516      0.00000
     88       6.9078      0.00000
     89       7.7726      0.00000
     90       7.9971      0.00000
     91       8.5743      0.00000
     92       9.2051      0.00000
     93       9.4508      0.00000
     94       9.8535      0.00000
     95      10.1897      0.00000
     96      10.6424      0.00000
     97      10.8135      0.00000
     98      10.9335      0.00000
     99      11.0357      0.00000
    100      11.0467      0.00000
    101      11.0972      0.00000
    102      11.1503      0.00000
    103      11.2719      0.00000
    104      11.5501      0.00000
    105      11.9934      0.00000
    106      12.0668      0.00000
    107      12.1337      0.00000
    108      12.2675      0.00000
    109      12.4607      0.00000
    110      12.5092      0.00000
    111      12.5899      0.00000
    112      12.7891      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8365      1.00000
      2      -7.4051      1.00000
      3      -7.3073      1.00000
      4      -6.6617      1.00000
      5      -6.0678      1.00000
      6      -5.9998      1.00000
      7      -5.6708      1.00000
      8      -5.5880      1.00000
      9      -5.4993      1.00000
     10      -5.4830      1.00000
     11      -5.3308      1.00000
     12      -5.2952      1.00000
     13      -4.9725      1.00000
     14      -4.9140      1.00000
     15      -4.7638      1.00000
     16      -4.6795      1.00000
     17      -4.6103      1.00000
     18      -4.5953      1.00000
     19      -4.3604      1.00000
     20      -4.2786      1.00000
     21      -4.1610      1.00000
     22      -4.1238      1.00000
     23      -4.0918      1.00000
     24      -4.0677      1.00000
     25      -3.8870      1.00000
     26      -3.6649      1.00000
     27      -3.5860      1.00000
     28      -3.5502      1.00000
     29      -3.4640      1.00000
     30      -3.3315      1.00000
     31      -3.3120      1.00000
     32      -3.2599      1.00000
     33      -3.1665      1.00000
     34      -3.0191      1.00000
     35      -2.9954      1.00000
     36      -2.9394      1.00000
     37      -2.9146      1.00000
     38      -2.8870      1.00000
     39      -2.7905      1.00000
     40      -2.6205      1.00000
     41      -2.5695      1.00000
     42      -2.4590      1.00000
     43      -2.4072      1.00000
     44      -2.1066      1.00000
     45      -2.0576      1.00000
     46      -2.0050      1.00000
     47      -1.8212      1.00000
     48      -1.7959      1.00000
     49      -1.7252      1.00000
     50      -1.6854      1.00000
     51      -1.6016      1.00000
     52      -1.5389      1.00000
     53      -1.5195      1.00000
     54      -1.4184      1.00000
     55      -1.3889      1.00000
     56      -1.2403      1.00000
     57      -0.8645      1.00000
     58      -0.7965      1.00000
     59      -0.7862      1.00000
     60      -0.6843      1.00000
     61      -0.4956      1.00000
     62      -0.4116      1.00000
     63      -0.1650      1.00000
     64      -0.0830      0.99998
     65       0.0233      0.87517
     66       0.1563      0.00451
     67       0.2066      0.00003
     68       0.5274      0.00000
     69       1.5564      0.00000
     70       2.1092      0.00000
     71       2.1848      0.00000
     72       2.2306      0.00000
     73       3.0320      0.00000
     74       3.0481      0.00000
     75       4.5730      0.00000
     76       4.7217      0.00000
     77       4.8586      0.00000
     78       5.4804      0.00000
     79       6.4039      0.00000
     80       6.8573      0.00000
     81       7.2971      0.00000
     82       7.4474      0.00000
     83       7.5198      0.00000
     84       7.5978      0.00000
     85       7.8313      0.00000
     86       7.9371      0.00000
     87       7.9990      0.00000
     88       8.0301      0.00000
     89       8.3128      0.00000
     90       8.6134      0.00000
     91       9.2045      0.00000
     92       9.4477      0.00000
     93       9.4932      0.00000
     94       9.6528      0.00000
     95       9.7314      0.00000
     96       9.8818      0.00000
     97      10.0116      0.00000
     98      10.0970      0.00000
     99      10.5167      0.00000
    100      10.6624      0.00000
    101      10.9826      0.00000
    102      11.1115      0.00000
    103      11.4641      0.00000
    104      11.5609      0.00000
    105      11.8900      0.00000
    106      12.1321      0.00000
    107      12.2795      0.00000
    108      12.5446      0.00000
    109      12.5933      0.00000
    110      12.7218      0.00000
    111      12.8095      0.00000
    112      12.8771      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8365      1.00000
      2      -7.4056      1.00000
      3      -7.3132      1.00000
      4      -6.6438      1.00000
      5      -6.0581      1.00000
      6      -6.0347      1.00000
      7      -5.6413      1.00000
      8      -5.5657      1.00000
      9      -5.4964      1.00000
     10      -5.4702      1.00000
     11      -5.3347      1.00000
     12      -5.2861      1.00000
     13      -4.9879      1.00000
     14      -4.9131      1.00000
     15      -4.8520      1.00000
     16      -4.7015      1.00000
     17      -4.6117      1.00000
     18      -4.5805      1.00000
     19      -4.3811      1.00000
     20      -4.2960      1.00000
     21      -4.1448      1.00000
     22      -4.1249      1.00000
     23      -4.1099      1.00000
     24      -4.0208      1.00000
     25      -3.8115      1.00000
     26      -3.6704      1.00000
     27      -3.6051      1.00000
     28      -3.5392      1.00000
     29      -3.4476      1.00000
     30      -3.3298      1.00000
     31      -3.3228      1.00000
     32      -3.2605      1.00000
     33      -3.1688      1.00000
     34      -3.0176      1.00000
     35      -2.9895      1.00000
     36      -2.9464      1.00000
     37      -2.9158      1.00000
     38      -2.8771      1.00000
     39      -2.7668      1.00000
     40      -2.6266      1.00000
     41      -2.5709      1.00000
     42      -2.4929      1.00000
     43      -2.4605      1.00000
     44      -2.0976      1.00000
     45      -2.0574      1.00000
     46      -1.9962      1.00000
     47      -1.8149      1.00000
     48      -1.7979      1.00000
     49      -1.7218      1.00000
     50      -1.6799      1.00000
     51      -1.6034      1.00000
     52      -1.5471      1.00000
     53      -1.5001      1.00000
     54      -1.4205      1.00000
     55      -1.4013      1.00000
     56      -1.2377      1.00000
     57      -0.8672      1.00000
     58      -0.7855      1.00000
     59      -0.7806      1.00000
     60      -0.6866      1.00000
     61      -0.4926      1.00000
     62      -0.4025      1.00000
     63      -0.1728      1.00000
     64      -0.0890      0.99999
     65       0.0182      0.90233
     66       0.1572      0.00419
     67       0.2150      0.00001
     68       0.5278      0.00000
     69       1.5599      0.00000
     70       2.1088      0.00000
     71       2.1827      0.00000
     72       2.2292      0.00000
     73       3.0277      0.00000
     74       3.0515      0.00000
     75       4.5433      0.00000
     76       4.7452      0.00000
     77       4.8549      0.00000
     78       5.5027      0.00000
     79       6.4178      0.00000
     80       6.8529      0.00000
     81       7.3011      0.00000
     82       7.4712      0.00000
     83       7.5261      0.00000
     84       7.6001      0.00000
     85       7.8211      0.00000
     86       7.9648      0.00000
     87       7.9964      0.00000
     88       8.0138      0.00000
     89       8.3346      0.00000
     90       8.5534      0.00000
     91       9.1520      0.00000
     92       9.4150      0.00000
     93       9.5466      0.00000
     94       9.6667      0.00000
     95       9.7302      0.00000
     96       9.9111      0.00000
     97      10.0195      0.00000
     98      10.0441      0.00000
     99      10.4822      0.00000
    100      10.6511      0.00000
    101      10.9888      0.00000
    102      11.0942      0.00000
    103      11.3850      0.00000
    104      11.6307      0.00000
    105      11.9389      0.00000
    106      12.1665      0.00000
    107      12.3242      0.00000
    108      12.5091      0.00000
    109      12.7010      0.00000
    110      12.7286      0.00000
    111      12.7772      0.00000
    112      12.8559      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8367      1.00000
      2      -7.4066      1.00000
      3      -7.3071      1.00000
      4      -6.6441      1.00000
      5      -6.0709      1.00000
      6      -6.0309      1.00000
      7      -5.6582      1.00000
      8      -5.5819      1.00000
      9      -5.4944      1.00000
     10      -5.4735      1.00000
     11      -5.3446      1.00000
     12      -5.2599      1.00000
     13      -4.9735      1.00000
     14      -4.9093      1.00000
     15      -4.8084      1.00000
     16      -4.7061      1.00000
     17      -4.6127      1.00000
     18      -4.5760      1.00000
     19      -4.3778      1.00000
     20      -4.2252      1.00000
     21      -4.1847      1.00000
     22      -4.1167      1.00000
     23      -4.0956      1.00000
     24      -3.9730      1.00000
     25      -3.9070      1.00000
     26      -3.7357      1.00000
     27      -3.5780      1.00000
     28      -3.5185      1.00000
     29      -3.4498      1.00000
     30      -3.3276      1.00000
     31      -3.3201      1.00000
     32      -3.2581      1.00000
     33      -3.1617      1.00000
     34      -3.0137      1.00000
     35      -2.9935      1.00000
     36      -2.9617      1.00000
     37      -2.9164      1.00000
     38      -2.8865      1.00000
     39      -2.7572      1.00000
     40      -2.6413      1.00000
     41      -2.6119      1.00000
     42      -2.5210      1.00000
     43      -2.4561      1.00000
     44      -2.1632      1.00000
     45      -2.0738      1.00000
     46      -2.0277      1.00000
     47      -1.8081      1.00000
     48      -1.7936      1.00000
     49      -1.7140      1.00000
     50      -1.6937      1.00000
     51      -1.5988      1.00000
     52      -1.5391      1.00000
     53      -1.4158      1.00000
     54      -1.4086      1.00000
     55      -1.3883      1.00000
     56      -1.0005      1.00000
     57      -0.9870      1.00000
     58      -0.8408      1.00000
     59      -0.7771      1.00000
     60      -0.7717      1.00000
     61      -0.4589      1.00000
     62      -0.3276      1.00000
     63      -0.1669      1.00000
     64      -0.1232      1.00000
     65       0.0200      0.89341
     66       0.1608      0.00309
     67       0.2133      0.00001
     68       0.5248      0.00000
     69       1.5951      0.00000
     70       2.0881      0.00000
     71       2.1731      0.00000
     72       2.1966      0.00000
     73       2.9962      0.00000
     74       3.0594      0.00000
     75       4.5534      0.00000
     76       4.6639      0.00000
     77       4.8593      0.00000
     78       5.4731      0.00000
     79       6.4811      0.00000
     80       6.7692      0.00000
     81       7.4261      0.00000
     82       7.4505      0.00000
     83       7.4904      0.00000
     84       7.5220      0.00000
     85       7.7632      0.00000
     86       7.9583      0.00000
     87       8.0008      0.00000
     88       8.0320      0.00000
     89       8.3319      0.00000
     90       8.6962      0.00000
     91       9.1910      0.00000
     92       9.3889      0.00000
     93       9.5751      0.00000
     94       9.7236      0.00000
     95       9.7922      0.00000
     96       9.8220      0.00000
     97       9.9989      0.00000
     98      10.2367      0.00000
     99      10.5097      0.00000
    100      10.7009      0.00000
    101      11.0531      0.00000
    102      11.1976      0.00000
    103      11.4591      0.00000
    104      11.6848      0.00000
    105      11.9020      0.00000
    106      12.1058      0.00000
    107      12.4009      0.00000
    108      12.4495      0.00000
    109      12.6107      0.00000
    110      12.7132      0.00000
    111      12.8396      0.00000
    112      12.8780      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.696   0.005  -0.004  -0.007  -0.001  -6.792   0.005  -0.003
  0.005  -6.519   0.003  -0.002  -0.012   0.005  -6.621   0.003
 -0.004   0.003  -6.505   0.006  -0.003  -0.003   0.003  -6.607
 -0.007  -0.002   0.006  -6.520   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.694  -0.001  -0.012  -0.003
 -6.792   0.005  -0.003  -0.007  -0.001  -6.873   0.004  -0.003
  0.005  -6.621   0.003  -0.002  -0.012   0.004  -6.707   0.003
 -0.003   0.003  -6.607   0.006  -0.003  -0.003   0.003  -6.693
 -0.007  -0.002   0.006  -6.622   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.791  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.006   0.001  -0.005   0.001  -6.774   0.005   0.001
  0.006  -6.504   0.003   0.000  -0.012   0.005  -6.607   0.003
  0.001   0.003  -6.482   0.005   0.000   0.001   0.003  -6.586
 -0.005   0.000   0.005  -6.503   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.678   0.001  -0.012   0.000
 -6.774   0.005   0.001  -0.005   0.001  -6.855   0.005   0.001
  0.005  -6.607   0.003   0.000  -0.012   0.005  -6.693   0.003
  0.001   0.003  -6.586   0.005   0.000   0.001   0.003  -6.672
 -0.005   0.000   0.005  -6.605   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.775   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.546   0.018  -0.069  -0.184  -0.008  -1.713  -0.012   0.047   0.008   0.005  -0.007   0.001   0.001  -0.000  -0.057  -0.000
  0.018   4.620   0.070  -0.053  -0.213  -0.010  -2.686  -0.044   0.035   0.040   0.029  -0.011  -0.276  -0.004  -0.000   0.019
 -0.069   0.070   4.467   0.129  -0.040   0.049  -0.045  -2.924  -0.083   0.028   1.042  -0.174   0.004  -0.381   0.000   0.000
 -0.184  -0.053   0.129   4.573   0.013   0.022   0.035  -0.082  -2.655  -0.007   0.052  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.213  -0.040   0.013   2.551   0.005   0.028   0.026  -0.009  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.713  -0.010   0.049   0.022   0.005   2.472   0.007  -0.034   0.107  -0.004   0.005  -0.000  -0.001  -0.000   0.055   0.000
 -0.012  -2.686  -0.045   0.035   0.028   0.007   2.639   0.029  -0.024   0.093  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.047  -0.044  -2.924  -0.082   0.026  -0.034   0.029   3.159   0.054  -0.018  -0.832   0.083  -0.003   0.419  -0.000   0.000
  0.008   0.035  -0.083  -2.655  -0.009   0.107  -0.024   0.054   2.618   0.005  -0.028   0.008   0.001   0.005   0.266   0.000
  0.005   0.040   0.028  -0.007  -1.716  -0.004   0.093  -0.018   0.005   2.474   0.001  -0.000   0.056   0.000  -0.001  -0.003
 -0.007   0.029   1.042   0.052  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.174  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000   0.000  -0.278   0.001   0.055   0.001  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.185   0.027   0.117   0.033   0.062  -0.117  -0.017  -0.072  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.064   0.001   0.037   0.007  -0.018  -0.036  -0.000  -0.023  -0.004  -0.003  -0.001   0.001   0.002  -0.001   0.000
  0.117   0.001   0.187  -0.007   0.075  -0.079  -0.000  -0.109   0.004  -0.050   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.033   0.037  -0.007   0.099   0.028  -0.022  -0.023   0.004  -0.058  -0.019  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.062   0.007   0.075   0.028   0.112  -0.043  -0.004  -0.046  -0.017  -0.068   0.010  -0.003  -0.000  -0.003  -0.002   0.000
 -0.117  -0.018  -0.079  -0.022  -0.043   0.068   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.000  -0.023  -0.004   0.011   0.015   0.000   0.015   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.072  -0.000  -0.109   0.004  -0.046   0.048   0.000   0.058  -0.003   0.030  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.023   0.004  -0.058  -0.017   0.012   0.015  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001  -0.000
 -0.043  -0.004  -0.050  -0.019  -0.068   0.029   0.002   0.030   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.124        -0.122
    CHARGE:  cpu time      0.4047: real time      0.4047
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7147: real time      2.7157
    STRESS:  cpu time      4.4483: real time      4.4488
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1259: real time      0.1260
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35566.34375 35486.20085-42233.19214    -0.46721    -0.23918    21.75243
  Hartree 37568.66406 37553.45815-36827.25547    -0.05589    -0.02205     2.75923
  E(xc)    -562.81925  -563.18908  -568.85676    -0.00317    -0.00899     0.10434
  Local  -75347.85802-75276.68531 76729.93609     0.26392     0.05446   -18.30401
  n-local    19.29957    19.54027    19.22308    -0.00298    -0.00754    -0.31666
  augment   623.16889   624.84146   665.82300     0.01621     0.07831    -0.29913
  Kinetic  1843.13760  1866.00291  1952.98145     0.27866     0.17877    -5.58771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.94073   -18.70809     9.78191     0.02954     0.03380     0.10850
  in kB     -55.54708   -54.86481    28.68720     0.08662     0.09911     0.31818
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.624E-01 0.296E-01 0.187E+04   -.105E+00 -.478E-01 -.187E+04   0.271E-01 0.144E-01 -.118E+01   -.196E-04 -.665E-04 0.119E-02
   -.548E-01 -.143E-01 0.187E+04   0.105E+00 -.388E-01 -.187E+04   -.292E-01 0.344E-01 -.118E+01   0.205E-04 0.131E-04 0.110E-02
   -.387E-01 -.483E-01 0.187E+04   0.825E-02 0.104E+00 -.187E+04   0.202E-01 -.344E-01 -.124E+01   0.700E-04 0.379E-04 0.116E-02
   0.325E-01 0.435E-02 0.187E+04   -.976E-02 -.174E-01 -.187E+04   -.854E-02 0.944E-02 -.232E+01   -.656E-04 0.149E-04 0.119E-02
   0.298E+00 0.179E+01 0.117E+03   -.308E+00 -.218E+01 -.116E+03   0.492E-02 0.391E+00 0.912E+00   -.340E-04 0.222E-04 0.241E-02
   0.374E-01 -.354E+00 0.117E+03   -.237E-01 0.338E+00 -.117E+03   -.157E-01 0.300E-01 0.985E+00   0.211E-04 -.735E-05 0.244E-02
   -.194E+01 -.963E+00 0.117E+03   0.225E+01 0.117E+01 -.117E+03   -.305E+00 -.211E+00 0.799E+00   -.252E-04 0.122E-04 0.241E-02
   0.192E+01 -.584E+00 0.117E+03   -.224E+01 0.772E+00 -.117E+03   0.305E+00 -.200E+00 0.887E+00   0.212E-04 -.241E-04 0.243E-02
   -.330E+01 0.630E+00 -.148E+04   0.348E+01 -.620E+00 0.149E+04   -.239E+00 -.224E-01 -.222E+01   0.300E-03 -.105E-03 0.160E-02
   0.263E+00 -.164E+01 -.160E+04   -.408E+00 0.154E+01 0.160E+04   0.115E+00 0.107E+00 0.678E+00   -.515E-05 -.565E-04 0.163E-02
   -.178E+01 0.124E+01 -.160E+04   0.167E+01 -.123E+01 0.160E+04   0.142E+00 -.377E-01 0.102E+01   0.177E-03 -.102E-03 0.173E-02
   0.124E+01 0.783E-01 -.161E+04   -.121E+01 0.310E-01 0.161E+04   0.126E-01 -.730E-01 0.102E+01   0.235E-03 0.133E-03 0.165E-02
   0.482E+02 -.697E+00 -.139E+04   -.875E+02 0.124E+01 0.140E+04   0.392E+02 -.542E+00 -.107E+02   0.306E-03 0.242E-04 0.377E-04
   -.764E+02 0.959E+00 -.249E+03   0.843E+02 -.106E+01 0.252E+03   -.767E+01 0.975E-01 -.292E+01   -.246E-04 -.155E-06 -.767E-04
 -----------------------------------------------------------------------------------------------
   -.315E+02 0.438E+00 0.154E+02   -.284E-13 0.333E-14 0.219E-11   0.315E+02 -.437E+00 -.154E+02   0.976E-03 -.103E-03 0.209E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.015239     -0.003978     -0.942391
      4.15779      0.80017      8.00000         0.021312     -0.018782     -0.932114
      2.77186      3.20067      8.00000        -0.010226      0.021603     -0.989698
      5.54372      3.20067      8.00000         0.014128     -0.003583     -1.574717
      5.54372      1.60033     10.26321        -0.005679      0.001128      1.151202
      2.77186      1.60033     10.26321        -0.002034      0.013722      0.977831
      6.92965      4.00083     10.26321         0.000609     -0.008181      1.127119
      4.15779      4.00083     10.26321        -0.012091     -0.011736      1.132770
      5.54145      0.00396     12.73177        -0.059509     -0.012403      0.092384
      5.53629      4.80050     12.65844        -0.028871      0.015320      0.013542
      6.91687      2.40708     12.66112         0.028469     -0.030416      0.021074
      4.14717      2.40120     12.66434         0.037335      0.036446      0.019792
      5.42950      0.00918     14.72261        -0.113421      0.003890     -0.134038
      3.57855      4.79840     15.04744         0.145217     -0.003030      0.037243
 -----------------------------------------------------------------------------------
    total drift:                                0.000100      0.000140      0.000194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26559922 eV

  energy  without entropy=      -80.24020862  energy(sigma->0) =      -80.25290392
 d Force =-0.1536907E-03[-0.613E-03, 0.305E-03]  d Energy =-0.1529417E-03-0.749E-06
 d Force =-0.1086938E+02[-0.109E+02,-0.109E+02]  d Ewald  =-0.1086937E+02-0.171E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0401: real time      3.0405


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3002: real time      0.3004
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3343: real time      0.3343
     LOOP+:  cpu time    109.0432: real time    109.0687


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0894
    SETDIJ:  cpu time      2.9117: real time      2.9122
     EDDAV:  cpu time      2.2681: real time      2.2684
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3335
    MIXING:  cpu time      0.1007: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time      5.7040: real time      5.7051

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4005844E-03  (-0.4726571E-01)
 number of electron     127.0000010 magnetization       1.1587320
 augmentation part       37.9350396 magnetization       0.6037599

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037178 electrons x Angstroem
 Tr[quadrupol]      -639.218470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000229 eV
 added-field ion interaction         -0.464081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14344E-01    rms(broyden)= 0.14302E-01
  rms(prec ) = 0.14744E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65835693
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38287.73078495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00673511
  PAW double counting   =     11051.37547983   -10745.18561684
  entropy T*S    EENTRO =        -0.02535794
  eigenvalues    EBANDS =      -442.69416467
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26519773 eV

  energy without entropy =      -80.23983979  energy(sigma->0) =      -80.25251876


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      2.9055: real time      2.9061
     EDDAV:  cpu time      2.4100: real time      2.4104
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3328: real time      0.3329
    MIXING:  cpu time      0.1027: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time      5.8537: real time      5.8549

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.6438373E-03  (-0.7445210E-03)
 number of electron     127.0000010 magnetization       1.1584273
 augmentation part       37.9329555 magnetization       0.6024215

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035688 electrons x Angstroem
 Tr[quadrupol]      -639.226486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000211 eV
 added-field ion interaction         -0.445489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95548E-02    rms(broyden)= 0.95510E-02
  rms(prec ) = 0.10265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8733
  0.8733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67696661
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38287.86997830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00075984
  PAW double counting   =     11051.37555541   -10745.18219952
  entropy T*S    EENTRO =        -0.02537631
  eigenvalues    EBANDS =      -442.57172410
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26584157 eV

  energy without entropy =      -80.24046525  energy(sigma->0) =      -80.25315341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.9043: real time      2.9048
     EDDAV:  cpu time      2.3625: real time      2.3628
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3530: real time      0.3530
    MIXING:  cpu time      0.1037: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.8345: real time      5.8361

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.6844914E-04  (-0.3541147E-04)
 number of electron     127.0000010 magnetization       1.1582908
 augmentation part       37.9334137 magnetization       0.6020051

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038782 electrons x Angstroem
 Tr[quadrupol]      -639.224531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000249 eV
 added-field ion interaction         -0.484109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99169E-02    rms(broyden)= 0.99165E-02
  rms(prec ) = 0.13373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  1.0406  0.3702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63830893
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38287.88348306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00331856
  PAW double counting   =     11051.16702243   -10744.97519732
  entropy T*S    EENTRO =        -0.02514965
  eigenvalues    EBANDS =      -442.52088471
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26591002 eV

  energy without entropy =      -80.24076036  energy(sigma->0) =      -80.25333519


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1206: real time      0.1207
    SETDIJ:  cpu time      2.9070: real time      2.9074
     EDDAV:  cpu time      2.3590: real time      2.3594
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3322
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.8238: real time      5.8247

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5411149E-04  (-0.3792831E-04)
 number of electron     127.0000010 magnetization       1.1578837
 augmentation part       37.9344175 magnetization       0.6023928

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034848 electrons x Angstroem
 Tr[quadrupol]      -639.226095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000201 eV
 added-field ion interaction         -0.434993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80314E-02    rms(broyden)= 0.80312E-02
  rms(prec ) = 0.10671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  1.5280  0.7196  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68747258
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38287.87431373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00313497
  PAW double counting   =     11051.06946710   -10744.87790300
  entropy T*S    EENTRO =        -0.02547175
  eigenvalues    EBANDS =      -442.57839687
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26585590 eV

  energy without entropy =      -80.24038415  energy(sigma->0) =      -80.25312003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9027: real time      2.9033
     EDDAV:  cpu time      2.3226: real time      2.3231
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3341: real time      0.3341
    MIXING:  cpu time      0.1055: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time      5.7759: real time      5.7771

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.7163665E-04  (-0.1453365E-04)
 number of electron     127.0000010 magnetization       1.1575178
 augmentation part       37.9334339 magnetization       0.6021567

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036158 electrons x Angstroem
 Tr[quadrupol]      -639.231014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000217 eV
 added-field ion interaction         -0.451345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47998E-02    rms(broyden)= 0.47996E-02
  rms(prec ) = 0.50610E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8849
  2.1868  0.8027  0.3645  0.1854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67110487
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.01728748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00236438
  PAW double counting   =     11051.01211946   -10744.81895115
  entropy T*S    EENTRO =        -0.02532674
  eigenvalues    EBANDS =      -442.41996240
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26578427 eV

  energy without entropy =      -80.24045753  energy(sigma->0) =      -80.25312090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9025: real time      2.9031
     EDDAV:  cpu time      2.4026: real time      2.4031
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3320
    MIXING:  cpu time      0.1064: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.8569: real time      5.8580

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1073391E-04  (-0.4286760E-05)
 number of electron     127.0000010 magnetization       1.1574385
 augmentation part       37.9336032 magnetization       0.6010746

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036106 electrons x Angstroem
 Tr[quadrupol]      -639.230829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000216 eV
 added-field ion interaction         -0.450695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15357E-02    rms(broyden)= 0.15357E-02
  rms(prec ) = 0.16046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8640
  2.3248  0.8736  0.5801  0.1866  0.3549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67175579
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.01043597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00241727
  PAW double counting   =     11050.88721134   -10744.69369067
  entropy T*S    EENTRO =        -0.02535018
  eigenvalues    EBANDS =      -442.42783593
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26577353 eV

  energy without entropy =      -80.24042336  energy(sigma->0) =      -80.25309844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1121
    SETDIJ:  cpu time      2.9009: real time      2.9014
     EDDAV:  cpu time      2.3822: real time      2.3825
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3327
    MIXING:  cpu time      0.1078: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time      5.8362: real time      5.8374

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.4877620E-05  (-0.4625164E-06)
 number of electron     127.0000010 magnetization       1.1573222
 augmentation part       37.9337082 magnetization       0.6016620

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036081 electrons x Angstroem
 Tr[quadrupol]      -639.231150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000216 eV
 added-field ion interaction         -0.450393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79101E-03    rms(broyden)= 0.79099E-03
  rms(prec ) = 0.84065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.3558  0.7581  0.7581  0.1864  0.4188  0.3683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67205822
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.01853441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00265170
  PAW double counting   =     11050.86696882   -10744.67354280
  entropy T*S    EENTRO =        -0.02531441
  eigenvalues    EBANDS =      -442.42022033
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26577841 eV

  energy without entropy =      -80.24046400  energy(sigma->0) =      -80.25312121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.8996: real time      2.9001
     EDDAV:  cpu time      1.9153: real time      1.9156
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3322: real time      0.3323
    MIXING:  cpu time      0.1091: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time      5.3676: real time      5.3685

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1436762E-05  (-0.1008697E-06)
 number of electron     127.0000010 magnetization       1.1571493
 augmentation part       37.9337287 magnetization       0.6010947

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036045 electrons x Angstroem
 Tr[quadrupol]      -639.231307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.449942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53458E-03    rms(broyden)= 0.53457E-03
  rms(prec ) = 0.56923E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8998
  2.4157  1.1786  1.1786  0.6375  0.1864  0.3610  0.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67250964
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.02082910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00273059
  PAW double counting   =     11050.87085983   -10744.67743040
  entropy T*S    EENTRO =        -0.02534325
  eigenvalues    EBANDS =      -442.41843196
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26577985 eV

  energy without entropy =      -80.24043660  energy(sigma->0) =      -80.25310822


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9083: real time      2.9093
     EDDAV:  cpu time      1.9443: real time      1.9445
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3519: real time      0.3521
    MIXING:  cpu time      0.1154: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time      5.4314: real time      5.4329

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.7220246E-05  (-0.8960850E-07)
 number of electron     127.0000010 magnetization       1.1570138
 augmentation part       37.9337412 magnetization       0.6013148

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035863 electrons x Angstroem
 Tr[quadrupol]      -639.232131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000213 eV
 added-field ion interaction         -0.447670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45469E-03    rms(broyden)= 0.45468E-03
  rms(prec ) = 0.59391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8964
  2.4934  1.3124  1.3124  0.6539  0.1865  0.4961  0.4075  0.3086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67478381
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.03572254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00273237
  PAW double counting   =     11050.89060066   -10744.69707608
  entropy T*S    EENTRO =        -0.02533320
  eigenvalues    EBANDS =      -442.40592688
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26578707 eV

  energy without entropy =      -80.24045387  energy(sigma->0) =      -80.25312047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1127
    SETDIJ:  cpu time      2.9021: real time      2.9025
     EDDAV:  cpu time      1.8962: real time      1.8966
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3532: real time      0.3533
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      5.3776: real time      5.3785

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2811881E-05  (-0.4573479E-07)
 number of electron     127.0000010 magnetization       1.1569212
 augmentation part       37.9337394 magnetization       0.6010511

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035819 electrons x Angstroem
 Tr[quadrupol]      -639.232594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000212 eV
 added-field ion interaction         -0.447115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28171E-03    rms(broyden)= 0.28170E-03
  rms(prec ) = 0.39220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9021
  2.5195  1.7775  1.0845  0.8715  0.5609  0.1865  0.4218  0.3806  0.3165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67533922
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.04521895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00277304
  PAW double counting   =     11050.89979371   -10744.70624811
  entropy T*S    EENTRO =        -0.02533614
  eigenvalues    EBANDS =      -442.39704746
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26578988 eV

  energy without entropy =      -80.24045374  energy(sigma->0) =      -80.25312181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1215: real time      0.1216
    SETDIJ:  cpu time      2.9040: real time      2.9046
     EDDAV:  cpu time      1.8507: real time      1.8510
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3321: real time      0.3321
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      5.3230: real time      5.3240

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2605091E-05  (-0.1513571E-07)
 number of electron     127.0000010 magnetization       1.1568635
 augmentation part       37.9337320 magnetization       0.6010663

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035780 electrons x Angstroem
 Tr[quadrupol]      -639.233049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000212 eV
 added-field ion interaction         -0.446635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14170E-03    rms(broyden)= 0.14170E-03
  rms(prec ) = 0.20814E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8759
  2.4899  1.8941  0.9827  0.9827  0.5872  0.5872  0.1865  0.4008  0.3413  0.3069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67581961
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.05515059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00283824
  PAW double counting   =     11050.90613891   -10744.71259446
  entropy T*S    EENTRO =        -0.02533187
  eigenvalues    EBANDS =      -442.38766713
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26579249 eV

  energy without entropy =      -80.24046062  energy(sigma->0) =      -80.25312655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9045: real time      2.9048
     EDDAV:  cpu time      1.8861: real time      1.8864
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3335
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      5.3496: real time      5.3505

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1234097E-05  (-0.3624954E-08)
 number of electron     127.0000010 magnetization       1.1567433
 augmentation part       37.9337291 magnetization       0.6009389

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035753 electrons x Angstroem
 Tr[quadrupol]      -639.233321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000212 eV
 added-field ion interaction         -0.446293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89174E-04    rms(broyden)= 0.89172E-04
  rms(prec ) = 0.13321E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8920
  2.5141  1.9901  1.0909  1.0909  0.7313  0.1865  0.6134  0.5445  0.4007  0.3385
  0.3113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67616211
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.06073204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00287454
  PAW double counting   =     11050.90735249   -10744.71381707
  entropy T*S    EENTRO =        -0.02533162
  eigenvalues    EBANDS =      -442.38245691
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26579372 eV

  energy without entropy =      -80.24046210  energy(sigma->0) =      -80.25312791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.9054: real time      2.9058
     EDDAV:  cpu time      1.8560: real time      1.8563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3315
    MIXING:  cpu time      0.1161: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time      5.3102: real time      5.3110

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2418099E-05  (-0.1794957E-08)
 number of electron     127.0000010 magnetization       1.1566262
 augmentation part       37.9337217 magnetization       0.6008246

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035671 electrons x Angstroem
 Tr[quadrupol]      -639.233922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000211 eV
 added-field ion interaction         -0.445269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73781E-04    rms(broyden)= 0.73781E-04
  rms(prec ) = 0.11291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9236
  2.6113  2.1251  1.2904  1.2904  0.1865  0.7715  0.7097  0.6017  0.4559  0.3882
  0.3099  0.3430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67718708
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.07239577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00291653
  PAW double counting   =     11050.90905178   -10744.71551888
  entropy T*S    EENTRO =        -0.02533127
  eigenvalues    EBANDS =      -442.37186042
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26579614 eV

  energy without entropy =      -80.24046487  energy(sigma->0) =      -80.25313050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.9029: real time      2.9035
     EDDAV:  cpu time      1.8790: real time      1.8797
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3327
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      5.3332: real time      5.3347

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2195906E-05  (-0.1210450E-08)
 number of electron     127.0000010 magnetization       1.1564410
 augmentation part       37.9337208 magnetization       0.6006609

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035589 electrons x Angstroem
 Tr[quadrupol]      -639.234492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000210 eV
 added-field ion interaction         -0.444249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62684E-04    rms(broyden)= 0.62683E-04
  rms(prec ) = 0.95689E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9923
  2.8934  2.4357  1.3405  1.3405  1.0998  0.9385  0.5989  0.5989  0.1865  0.4357
  0.3819  0.3100  0.3397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67820785
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.08263696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00294940
  PAW double counting   =     11050.90898821   -10744.71545817
  entropy T*S    EENTRO =        -0.02533105
  eigenvalues    EBANDS =      -442.36267241
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26579833 eV

  energy without entropy =      -80.24046729  energy(sigma->0) =      -80.25313281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1004
    SETDIJ:  cpu time      2.9067: real time      2.9071
     EDDAV:  cpu time      1.9092: real time      1.9097
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3608: real time      0.3610
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      5.4009: real time      5.4021

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2927285E-05  (-0.2130191E-08)
 number of electron     127.0000010 magnetization       1.1563380
 augmentation part       37.9337223 magnetization       0.6005756

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035457 electrons x Angstroem
 Tr[quadrupol]      -639.235400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000208 eV
 added-field ion interaction         -0.442595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53025E-04    rms(broyden)= 0.53024E-04
  rms(prec ) = 0.76990E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0680
  3.9544  2.4854  1.8051  1.2198  1.2198  0.8846  0.1865  0.6313  0.5566  0.5566
  0.4193  0.3864  0.3099  0.3358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67986353
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.09798635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00299592
  PAW double counting   =     11050.90711933   -10744.71359538
  entropy T*S    EENTRO =        -0.02533036
  eigenvalues    EBANDS =      -442.34902273
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26580126 eV

  energy without entropy =      -80.24047090  energy(sigma->0) =      -80.25313608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1114
    SETDIJ:  cpu time      2.9092: real time      2.9099
     EDDAV:  cpu time      1.9242: real time      1.9247
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3364: real time      0.3364
    MIXING:  cpu time      0.1250: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time      5.4068: real time      5.4081

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1296234E-05  (-0.9323765E-09)
 number of electron     127.0000010 magnetization       1.1562749
 augmentation part       37.9337212 magnetization       0.6005232

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035384 electrons x Angstroem
 Tr[quadrupol]      -639.235917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000207 eV
 added-field ion interaction         -0.441691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32151E-04    rms(broyden)= 0.32150E-04
  rms(prec ) = 0.47393E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1238
  4.8483  2.5114  1.8480  1.3237  1.3237  0.8659  0.8659  0.1865  0.6014  0.6014
  0.4611  0.3100  0.3363  0.3868  0.3868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68076854
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.10635073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00302377
  PAW double counting   =     11050.90583090   -10744.71230576
  entropy T*S    EENTRO =        -0.02532995
  eigenvalues    EBANDS =      -442.34159412
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26580256 eV

  energy without entropy =      -80.24047261  energy(sigma->0) =      -80.25313758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1020
    SETDIJ:  cpu time      2.9120: real time      2.9129
     EDDAV:  cpu time      1.8501: real time      1.8506
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8649: real time      4.8664

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.6754999E-06  (-0.4006546E-09)
 number of electron     127.0000010 magnetization       1.1562749
 augmentation part       37.9337212 magnetization       0.6005232

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035338 electrons x Angstroem
 Tr[quadrupol]      -639.236254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000207 eV
 added-field ion interaction         -0.441114 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68134598
  Ewald energy   TEWEN  =     28812.11218196
  -Hartree energ DENC   =    -38288.11121890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00303943
  PAW double counting   =     11050.90513186   -10744.71160142
  entropy T*S    EENTRO =        -0.02532974
  eigenvalues    EBANDS =      -442.33732525
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26580323 eV

  energy without entropy =      -80.24047349  energy(sigma->0) =      -80.25313836


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7404       2 -73.7422       3 -73.7451       4 -73.7680       5 -74.1223
       6 -73.9434       7 -74.1189       8 -74.1171       9 -74.6318      10 -73.6354
      11 -73.6318      12 -73.6251      13 -75.1960      14 -38.9912
 
 
 
 E-fermi :   0.0677     XC(G=0):  -5.6448     alpha+bet : -5.6946

 val. band max:        0.0451439623   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0690080362   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0238640738
 Fermi energy:         0.0677310448

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8517      1.00000
      2      -9.1755      1.00000
      3      -7.5881      1.00000
      4      -7.0747      1.00000
      5      -6.7991      1.00000
      6      -6.5918      1.00000
      7      -6.5772      1.00000
      8      -6.4949      1.00000
      9      -6.3569      1.00000
     10      -6.3539      1.00000
     11      -6.2996      1.00000
     12      -5.9159      1.00000
     13      -5.9119      1.00000
     14      -5.8473      1.00000
     15      -5.7753      1.00000
     16      -5.7609      1.00000
     17      -5.6765      1.00000
     18      -4.6486      1.00000
     19      -4.5406      1.00000
     20      -4.1346      1.00000
     21      -4.0051      1.00000
     22      -3.9674      1.00000
     23      -3.9032      1.00000
     24      -3.7684      1.00000
     25      -3.6384      1.00000
     26      -3.6376      1.00000
     27      -3.5276      1.00000
     28      -3.3236      1.00000
     29      -3.3191      1.00000
     30      -3.1963      1.00000
     31      -3.1944      1.00000
     32      -2.9816      1.00000
     33      -2.9277      1.00000
     34      -2.8656      1.00000
     35      -2.8514      1.00000
     36      -2.4186      1.00000
     37      -2.2636      1.00000
     38      -2.2218      1.00000
     39      -1.9133      1.00000
     40      -1.5549      1.00000
     41      -1.4475      1.00000
     42      -1.4097      1.00000
     43      -1.4044      1.00000
     44      -1.3606      1.00000
     45      -1.3438      1.00000
     46      -1.3112      1.00000
     47      -0.9352      1.00000
     48      -0.7711      1.00000
     49      -0.6883      1.00000
     50      -0.6218      1.00000
     51      -0.3734      1.00000
     52      -0.3385      1.00000
     53      -0.2619      1.00000
     54      -0.2046      1.00000
     55      -0.2000      1.00000
     56      -0.1130      1.00000
     57      -0.1078      1.00000
     58       0.0383      0.79704
     59       0.0690      0.48559
     60       0.0704      0.46986
     61       0.2077      0.00004
     62       0.2583      0.00000
     63       0.2616      0.00000
     64       0.3844      0.00000
     65       0.3847      0.00000
     66       0.3853      0.00000
     67       0.4716      0.00000
     68       0.9799      0.00000
     69       1.1414      0.00000
     70       1.2731      0.00000
     71       1.6160      0.00000
     72       2.7182      0.00000
     73       2.7480      0.00000
     74       2.7774      0.00000
     75       2.7848      0.00000
     76       2.8122      0.00000
     77       2.8504      0.00000
     78       5.2524      0.00000
     79       5.6612      0.00000
     80       5.8488      0.00000
     81       5.8777      0.00000
     82       5.9422      0.00000
     83       6.0667      0.00000
     84       6.1015      0.00000
     85       6.4096      0.00000
     86       6.4404      0.00000
     87       6.8041      0.00000
     88       6.8578      0.00000
     89       7.7383      0.00000
     90       7.9711      0.00000
     91       8.5331      0.00000
     92       9.1875      0.00000
     93       9.4387      0.00000
     94       9.8330      0.00000
     95      10.1630      0.00000
     96      10.6207      0.00000
     97      10.7899      0.00000
     98      10.9116      0.00000
     99      11.0287      0.00000
    100      11.0431      0.00000
    101      11.0916      0.00000
    102      11.1416      0.00000
    103      11.2417      0.00000
    104      11.5245      0.00000
    105      11.9736      0.00000
    106      12.0444      0.00000
    107      12.1089      0.00000
    108      12.2303      0.00000
    109      12.4385      0.00000
    110      12.4732      0.00000
    111      12.5496      0.00000
    112      12.7636      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8502      1.00000
      2      -7.4196      1.00000
      3      -7.3255      1.00000
      4      -6.6814      1.00000
      5      -6.0836      1.00000
      6      -6.0205      1.00000
      7      -5.7155      1.00000
      8      -5.6511      1.00000
      9      -5.5308      1.00000
     10      -5.5245      1.00000
     11      -5.3717      1.00000
     12      -5.3363      1.00000
     13      -5.0544      1.00000
     14      -5.0157      1.00000
     15      -4.8173      1.00000
     16      -4.7192      1.00000
     17      -4.6464      1.00000
     18      -4.6294      1.00000
     19      -4.3940      1.00000
     20      -4.3051      1.00000
     21      -4.2290      1.00000
     22      -4.1808      1.00000
     23      -4.1506      1.00000
     24      -4.1165      1.00000
     25      -3.9492      1.00000
     26      -3.7152      1.00000
     27      -3.6147      1.00000
     28      -3.5951      1.00000
     29      -3.4995      1.00000
     30      -3.3778      1.00000
     31      -3.3403      1.00000
     32      -3.3072      1.00000
     33      -3.1906      1.00000
     34      -3.0577      1.00000
     35      -3.0277      1.00000
     36      -2.9787      1.00000
     37      -2.9478      1.00000
     38      -2.9185      1.00000
     39      -2.8349      1.00000
     40      -2.6618      1.00000
     41      -2.6312      1.00000
     42      -2.5345      1.00000
     43      -2.4327      1.00000
     44      -2.1860      1.00000
     45      -2.1633      1.00000
     46      -2.0811      1.00000
     47      -1.8571      1.00000
     48      -1.8426      1.00000
     49      -1.7555      1.00000
     50      -1.7380      1.00000
     51      -1.6366      1.00000
     52      -1.5906      1.00000
     53      -1.5489      1.00000
     54      -1.4656      1.00000
     55      -1.4510      1.00000
     56      -1.2987      1.00000
     57      -0.9182      1.00000
     58      -0.8810      1.00000
     59      -0.8294      1.00000
     60      -0.7412      1.00000
     61      -0.5387      1.00000
     62      -0.4705      1.00000
     63      -0.2159      1.00000
     64      -0.1352      1.00000
     65      -0.0459      0.99934
     66       0.0345      0.82669
     67       0.1181      0.07712
     68       0.4789      0.00000
     69       1.5090      0.00000
     70       2.0392      0.00000
     71       2.1246      0.00000
     72       2.1830      0.00000
     73       3.0097      0.00000
     74       3.0172      0.00000
     75       4.5542      0.00000
     76       4.6925      0.00000
     77       4.8230      0.00000
     78       5.4463      0.00000
     79       6.3816      0.00000
     80       6.8385      0.00000
     81       7.2928      0.00000
     82       7.4128      0.00000
     83       7.4920      0.00000
     84       7.5719      0.00000
     85       7.7744      0.00000
     86       7.8933      0.00000
     87       7.9833      0.00000
     88       8.0061      0.00000
     89       8.2890      0.00000
     90       8.5824      0.00000
     91       9.1824      0.00000
     92       9.4228      0.00000
     93       9.4685      0.00000
     94       9.6242      0.00000
     95       9.7075      0.00000
     96       9.8540      0.00000
     97       9.9803      0.00000
     98      10.0739      0.00000
     99      10.4998      0.00000
    100      10.6530      0.00000
    101      10.9287      0.00000
    102      11.0609      0.00000
    103      11.4510      0.00000
    104      11.5454      0.00000
    105      11.8657      0.00000
    106      12.1052      0.00000
    107      12.2538      0.00000
    108      12.5172      0.00000
    109      12.5620      0.00000
    110      12.6900      0.00000
    111      12.7807      0.00000
    112      12.8580      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8503      1.00000
      2      -7.4219      1.00000
      3      -7.3303      1.00000
      4      -6.6628      1.00000
      5      -6.0739      1.00000
      6      -6.0561      1.00000
      7      -5.6921      1.00000
      8      -5.6236      1.00000
      9      -5.5306      1.00000
     10      -5.5110      1.00000
     11      -5.3755      1.00000
     12      -5.3279      1.00000
     13      -5.0642      1.00000
     14      -5.0153      1.00000
     15      -4.9072      1.00000
     16      -4.7393      1.00000
     17      -4.6441      1.00000
     18      -4.6142      1.00000
     19      -4.4320      1.00000
     20      -4.3228      1.00000
     21      -4.2145      1.00000
     22      -4.1798      1.00000
     23      -4.1360      1.00000
     24      -4.0994      1.00000
     25      -3.8685      1.00000
     26      -3.7137      1.00000
     27      -3.6313      1.00000
     28      -3.5899      1.00000
     29      -3.4811      1.00000
     30      -3.3739      1.00000
     31      -3.3517      1.00000
     32      -3.3123      1.00000
     33      -3.1913      1.00000
     34      -3.0550      1.00000
     35      -3.0213      1.00000
     36      -2.9845      1.00000
     37      -2.9492      1.00000
     38      -2.9089      1.00000
     39      -2.8116      1.00000
     40      -2.6682      1.00000
     41      -2.6306      1.00000
     42      -2.5354      1.00000
     43      -2.5187      1.00000
     44      -2.1821      1.00000
     45      -2.1645      1.00000
     46      -2.0696      1.00000
     47      -1.8576      1.00000
     48      -1.8385      1.00000
     49      -1.7483      1.00000
     50      -1.7368      1.00000
     51      -1.6367      1.00000
     52      -1.5984      1.00000
     53      -1.5313      1.00000
     54      -1.4673      1.00000
     55      -1.4636      1.00000
     56      -1.2957      1.00000
     57      -0.9211      1.00000
     58      -0.8684      1.00000
     59      -0.8273      1.00000
     60      -0.7422      1.00000
     61      -0.5379      1.00000
     62      -0.4617      1.00000
     63      -0.2211      1.00000
     64      -0.1428      1.00000
     65      -0.0485      0.99949
     66       0.0349      0.82352
     67       0.1279      0.04437
     68       0.4770      0.00000
     69       1.5106      0.00000
     70       2.0392      0.00000
     71       2.1239      0.00000
     72       2.1803      0.00000
     73       3.0085      0.00000
     74       3.0187      0.00000
     75       4.5207      0.00000
     76       4.7155      0.00000
     77       4.8205      0.00000
     78       5.4713      0.00000
     79       6.3930      0.00000
     80       6.8358      0.00000
     81       7.2950      0.00000
     82       7.4358      0.00000
     83       7.4926      0.00000
     84       7.5757      0.00000
     85       7.7637      0.00000
     86       7.9201      0.00000
     87       7.9794      0.00000
     88       7.9932      0.00000
     89       8.3142      0.00000
     90       8.5229      0.00000
     91       9.1321      0.00000
     92       9.3879      0.00000
     93       9.5250      0.00000
     94       9.6424      0.00000
     95       9.7030      0.00000
     96       9.8866      0.00000
     97       9.9903      0.00000
     98      10.0266      0.00000
     99      10.4632      0.00000
    100      10.6388      0.00000
    101      10.9276      0.00000
    102      11.0479      0.00000
    103      11.3745      0.00000
    104      11.6144      0.00000
    105      11.9140      0.00000
    106      12.1402      0.00000
    107      12.2981      0.00000
    108      12.4801      0.00000
    109      12.6694      0.00000
    110      12.6970      0.00000
    111      12.7497      0.00000
    112      12.8338      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8505      1.00000
      2      -7.4225      1.00000
      3      -7.3242      1.00000
      4      -6.6643      1.00000
      5      -6.0841      1.00000
      6      -6.0517      1.00000
      7      -5.7050      1.00000
      8      -5.6411      1.00000
      9      -5.5304      1.00000
     10      -5.5123      1.00000
     11      -5.3853      1.00000
     12      -5.3009      1.00000
     13      -5.0560      1.00000
     14      -5.0103      1.00000
     15      -4.8628      1.00000
     16      -4.7435      1.00000
     17      -4.6494      1.00000
     18      -4.6077      1.00000
     19      -4.4192      1.00000
     20      -4.2706      1.00000
     21      -4.2391      1.00000
     22      -4.1799      1.00000
     23      -4.1295      1.00000
     24      -4.0353      1.00000
     25      -3.9580      1.00000
     26      -3.7905      1.00000
     27      -3.6037      1.00000
     28      -3.5715      1.00000
     29      -3.4800      1.00000
     30      -3.3756      1.00000
     31      -3.3444      1.00000
     32      -3.3082      1.00000
     33      -3.1845      1.00000
     34      -3.0526      1.00000
     35      -3.0299      1.00000
     36      -2.9999      1.00000
     37      -2.9495      1.00000
     38      -2.9176      1.00000
     39      -2.8034      1.00000
     40      -2.6703      1.00000
     41      -2.6575      1.00000
     42      -2.5672      1.00000
     43      -2.5317      1.00000
     44      -2.2195      1.00000
     45      -2.1728      1.00000
     46      -2.1490      1.00000
     47      -1.8561      1.00000
     48      -1.8259      1.00000
     49      -1.7587      1.00000
     50      -1.7354      1.00000
     51      -1.6312      1.00000
     52      -1.5916      1.00000
     53      -1.4646      1.00000
     54      -1.4641      1.00000
     55      -1.4228      1.00000
     56      -1.0611      1.00000
     57      -1.0445      1.00000
     58      -0.9025      1.00000
     59      -0.8486      1.00000
     60      -0.8216      1.00000
     61      -0.5086      1.00000
     62      -0.3745      1.00000
     63      -0.2185      1.00000
     64      -0.1789      1.00000
     65      -0.0485      0.99949
     66       0.0451      0.73854
     67       0.1255      0.05124
     68       0.4748      0.00000
     69       1.5470      0.00000
     70       2.0302      0.00000
     71       2.1122      0.00000
     72       2.1417      0.00000
     73       2.9779      0.00000
     74       3.0261      0.00000
     75       4.5272      0.00000
     76       4.6420      0.00000
     77       4.8239      0.00000
     78       5.4380      0.00000
     79       6.4594      0.00000
     80       6.7500      0.00000
     81       7.4133      0.00000
     82       7.4382      0.00000
     83       7.4581      0.00000
     84       7.4925      0.00000
     85       7.7033      0.00000
     86       7.9030      0.00000
     87       7.9862      0.00000
     88       8.0104      0.00000
     89       8.3115      0.00000
     90       8.6643      0.00000
     91       9.1722      0.00000
     92       9.3656      0.00000
     93       9.5504      0.00000
     94       9.6856      0.00000
     95       9.7737      0.00000
     96       9.7935      0.00000
     97       9.9746      0.00000
     98      10.2157      0.00000
     99      10.4878      0.00000
    100      10.6865      0.00000
    101      11.0020      0.00000
    102      11.1525      0.00000
    103      11.4469      0.00000
    104      11.6646      0.00000
    105      11.8757      0.00000
    106      12.0800      0.00000
    107      12.3754      0.00000
    108      12.4202      0.00000
    109      12.5844      0.00000
    110      12.6814      0.00000
    111      12.8118      0.00000
    112      12.8576      0.00000
 Fermi energy:         0.0677310448

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8390      1.00000
      2      -9.1590      1.00000
      3      -7.5809      1.00000
      4      -7.0289      1.00000
      5      -6.7659      1.00000
      6      -6.5096      1.00000
      7      -6.4864      1.00000
      8      -6.4278      1.00000
      9      -6.3238      1.00000
     10      -6.3211      1.00000
     11      -6.2625      1.00000
     12      -5.8979      1.00000
     13      -5.8943      1.00000
     14      -5.8295      1.00000
     15      -5.7179      1.00000
     16      -5.7027      1.00000
     17      -5.6186      1.00000
     18      -4.6245      1.00000
     19      -4.5200      1.00000
     20      -4.1101      1.00000
     21      -3.9551      1.00000
     22      -3.9044      1.00000
     23      -3.8350      1.00000
     24      -3.6928      1.00000
     25      -3.5147      1.00000
     26      -3.5131      1.00000
     27      -3.4644      1.00000
     28      -3.2700      1.00000
     29      -3.2635      1.00000
     30      -3.1702      1.00000
     31      -3.1681      1.00000
     32      -2.9566      1.00000
     33      -2.8600      1.00000
     34      -2.7972      1.00000
     35      -2.7939      1.00000
     36      -2.3828      1.00000
     37      -2.2402      1.00000
     38      -2.1964      1.00000
     39      -1.8430      1.00000
     40      -1.5231      1.00000
     41      -1.4007      1.00000
     42      -1.3390      1.00000
     43      -1.3333      1.00000
     44      -1.3218      1.00000
     45      -1.2809      1.00000
     46      -1.2372      1.00000
     47      -0.8913      1.00000
     48      -0.7396      1.00000
     49      -0.6589      1.00000
     50      -0.5753      1.00000
     51      -0.3042      1.00000
     52      -0.2728      1.00000
     53      -0.2070      1.00000
     54      -0.1553      1.00000
     55      -0.1507      1.00000
     56      -0.0474      0.99944
     57      -0.0421      0.99905
     58       0.1970      0.00013
     59       0.2093      0.00003
     60       0.2121      0.00002
     61       0.2572      0.00000
     62       0.2938      0.00000
     63       0.2973      0.00000
     64       0.4284      0.00000
     65       0.4659      0.00000
     66       0.4687      0.00000
     67       0.4948      0.00000
     68       0.9978      0.00000
     69       1.1488      0.00000
     70       1.2834      0.00000
     71       1.6322      0.00000
     72       2.7509      0.00000
     73       2.7933      0.00000
     74       2.8110      0.00000
     75       2.8293      0.00000
     76       2.8691      0.00000
     77       2.8918      0.00000
     78       5.2483      0.00000
     79       5.6579      0.00000
     80       5.8708      0.00000
     81       5.9067      0.00000
     82       6.0026      0.00000
     83       6.0929      0.00000
     84       6.1265      0.00000
     85       6.3879      0.00000
     86       6.4861      0.00000
     87       6.8517      0.00000
     88       6.9087      0.00000
     89       7.7682      0.00000
     90       7.9518      0.00000
     91       8.5431      0.00000
     92       9.1978      0.00000
     93       9.4512      0.00000
     94       9.8457      0.00000
     95      10.1874      0.00000
     96      10.6400      0.00000
     97      10.8027      0.00000
     98      10.9168      0.00000
     99      11.0325      0.00000
    100      11.0473      0.00000
    101      11.0952      0.00000
    102      11.1432      0.00000
    103      11.2362      0.00000
    104      11.5265      0.00000
    105      11.9682      0.00000
    106      12.0292      0.00000
    107      12.0946      0.00000
    108      12.2086      0.00000
    109      12.4168      0.00000
    110      12.4474      0.00000
    111      12.5254      0.00000
    112      12.7353      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8376      1.00000
      2      -7.3997      1.00000
      3      -7.3028      1.00000
      4      -6.6697      1.00000
      5      -6.0631      1.00000
      6      -5.9954      1.00000
      7      -5.6658      1.00000
      8      -5.5835      1.00000
      9      -5.4932      1.00000
     10      -5.4784      1.00000
     11      -5.3263      1.00000
     12      -5.2894      1.00000
     13      -4.9684      1.00000
     14      -4.9100      1.00000
     15      -4.7618      1.00000
     16      -4.6754      1.00000
     17      -4.6066      1.00000
     18      -4.5911      1.00000
     19      -4.3579      1.00000
     20      -4.2758      1.00000
     21      -4.1569      1.00000
     22      -4.1201      1.00000
     23      -4.0883      1.00000
     24      -4.0635      1.00000
     25      -3.8829      1.00000
     26      -3.6626      1.00000
     27      -3.5833      1.00000
     28      -3.5469      1.00000
     29      -3.4596      1.00000
     30      -3.3290      1.00000
     31      -3.3094      1.00000
     32      -3.2558      1.00000
     33      -3.1630      1.00000
     34      -3.0156      1.00000
     35      -2.9922      1.00000
     36      -2.9362      1.00000
     37      -2.9110      1.00000
     38      -2.8827      1.00000
     39      -2.7863      1.00000
     40      -2.6172      1.00000
     41      -2.5630      1.00000
     42      -2.4545      1.00000
     43      -2.4025      1.00000
     44      -2.1036      1.00000
     45      -2.0534      1.00000
     46      -2.0006      1.00000
     47      -1.8177      1.00000
     48      -1.7930      1.00000
     49      -1.7211      1.00000
     50      -1.6813      1.00000
     51      -1.5978      1.00000
     52      -1.5352      1.00000
     53      -1.5146      1.00000
     54      -1.4146      1.00000
     55      -1.3863      1.00000
     56      -1.2370      1.00000
     57      -0.8602      1.00000
     58      -0.7925      1.00000
     59      -0.7820      1.00000
     60      -0.6811      1.00000
     61      -0.4918      1.00000
     62      -0.4078      1.00000
     63      -0.1621      1.00000
     64      -0.0799      0.99999
     65       0.0259      0.88162
     66       0.1592      0.00483
     67       0.2106      0.00003
     68       0.5339      0.00000
     69       1.5594      0.00000
     70       2.1133      0.00000
     71       2.1884      0.00000
     72       2.2351      0.00000
     73       3.0357      0.00000
     74       3.0522      0.00000
     75       4.5763      0.00000
     76       4.7241      0.00000
     77       4.8607      0.00000
     78       5.4809      0.00000
     79       6.3890      0.00000
     80       6.8366      0.00000
     81       7.2840      0.00000
     82       7.4515      0.00000
     83       7.5258      0.00000
     84       7.5762      0.00000
     85       7.7511      0.00000
     86       7.8592      0.00000
     87       7.9960      0.00000
     88       8.0274      0.00000
     89       8.3120      0.00000
     90       8.6015      0.00000
     91       9.1826      0.00000
     92       9.4260      0.00000
     93       9.4800      0.00000
     94       9.6194      0.00000
     95       9.7156      0.00000
     96       9.8513      0.00000
     97       9.9783      0.00000
     98      10.0702      0.00000
     99      10.5045      0.00000
    100      10.6485      0.00000
    101      10.9000      0.00000
    102      11.0276      0.00000
    103      11.4537      0.00000
    104      11.5495      0.00000
    105      11.8645      0.00000
    106      12.1141      0.00000
    107      12.2584      0.00000
    108      12.5151      0.00000
    109      12.5630      0.00000
    110      12.6873      0.00000
    111      12.7832      0.00000
    112      12.8680      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8376      1.00000
      2      -7.4019      1.00000
      3      -7.3080      1.00000
      4      -6.6514      1.00000
      5      -6.0538      1.00000
      6      -6.0301      1.00000
      7      -5.6384      1.00000
      8      -5.5619      1.00000
      9      -5.4921      1.00000
     10      -5.4654      1.00000
     11      -5.3296      1.00000
     12      -5.2812      1.00000
     13      -4.9845      1.00000
     14      -4.9090      1.00000
     15      -4.8488      1.00000
     16      -4.6963      1.00000
     17      -4.6065      1.00000
     18      -4.5758      1.00000
     19      -4.3787      1.00000
     20      -4.2936      1.00000
     21      -4.1401      1.00000
     22      -4.1205      1.00000
     23      -4.1055      1.00000
     24      -4.0161      1.00000
     25      -3.8087      1.00000
     26      -3.6664      1.00000
     27      -3.6051      1.00000
     28      -3.5354      1.00000
     29      -3.4443      1.00000
     30      -3.3249      1.00000
     31      -3.3177      1.00000
     32      -3.2567      1.00000
     33      -3.1647      1.00000
     34      -3.0135      1.00000
     35      -2.9862      1.00000
     36      -2.9421      1.00000
     37      -2.9118      1.00000
     38      -2.8726      1.00000
     39      -2.7622      1.00000
     40      -2.6219      1.00000
     41      -2.5674      1.00000
     42      -2.4877      1.00000
     43      -2.4558      1.00000
     44      -2.0947      1.00000
     45      -2.0542      1.00000
     46      -1.9932      1.00000
     47      -1.8114      1.00000
     48      -1.7938      1.00000
     49      -1.7169      1.00000
     50      -1.6768      1.00000
     51      -1.5988      1.00000
     52      -1.5428      1.00000
     53      -1.4976      1.00000
     54      -1.4165      1.00000
     55      -1.3968      1.00000
     56      -1.2339      1.00000
     57      -0.8631      1.00000
     58      -0.7822      1.00000
     59      -0.7769      1.00000
     60      -0.6827      1.00000
     61      -0.4900      1.00000
     62      -0.3999      1.00000
     63      -0.1694      1.00000
     64      -0.0854      0.99999
     65       0.0223      0.90052
     66       0.1613      0.00407
     67       0.2178      0.00001
     68       0.5307      0.00000
     69       1.5617      0.00000
     70       2.1129      0.00000
     71       2.1865      0.00000
     72       2.2328      0.00000
     73       3.0315      0.00000
     74       3.0559      0.00000
     75       4.5440      0.00000
     76       4.7477      0.00000
     77       4.8576      0.00000
     78       5.5032      0.00000
     79       6.4029      0.00000
     80       6.8326      0.00000
     81       7.2901      0.00000
     82       7.4732      0.00000
     83       7.5270      0.00000
     84       7.5757      0.00000
     85       7.7390      0.00000
     86       7.8871      0.00000
     87       7.9921      0.00000
     88       8.0149      0.00000
     89       8.3381      0.00000
     90       8.5419      0.00000
     91       9.1398      0.00000
     92       9.3899      0.00000
     93       9.5305      0.00000
     94       9.6431      0.00000
     95       9.7040      0.00000
     96       9.8812      0.00000
     97       9.9899      0.00000
     98      10.0261      0.00000
     99      10.4663      0.00000
    100      10.6406      0.00000
    101      10.9021      0.00000
    102      11.0093      0.00000
    103      11.3689      0.00000
    104      11.6180      0.00000
    105      11.9228      0.00000
    106      12.1496      0.00000
    107      12.2976      0.00000
    108      12.4810      0.00000
    109      12.6662      0.00000
    110      12.6974      0.00000
    111      12.7469      0.00000
    112      12.8487      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8378      1.00000
      2      -7.4027      1.00000
      3      -7.3021      1.00000
      4      -6.6524      1.00000
      5      -6.0652      1.00000
      6      -6.0264      1.00000
      7      -5.6551      1.00000
      8      -5.5776      1.00000
      9      -5.4892      1.00000
     10      -5.4689      1.00000
     11      -5.3399      1.00000
     12      -5.2539      1.00000
     13      -4.9699      1.00000
     14      -4.9050      1.00000
     15      -4.8062      1.00000
     16      -4.7016      1.00000
     17      -4.6086      1.00000
     18      -4.5702      1.00000
     19      -4.3752      1.00000
     20      -4.2205      1.00000
     21      -4.1820      1.00000
     22      -4.1119      1.00000
     23      -4.0918      1.00000
     24      -3.9681      1.00000
     25      -3.9058      1.00000
     26      -3.7332      1.00000
     27      -3.5761      1.00000
     28      -3.5153      1.00000
     29      -3.4457      1.00000
     30      -3.3240      1.00000
     31      -3.3152      1.00000
     32      -3.2542      1.00000
     33      -3.1578      1.00000
     34      -3.0098      1.00000
     35      -2.9906      1.00000
     36      -2.9577      1.00000
     37      -2.9123      1.00000
     38      -2.8822      1.00000
     39      -2.7537      1.00000
     40      -2.6346      1.00000
     41      -2.6104      1.00000
     42      -2.5167      1.00000
     43      -2.4515      1.00000
     44      -2.1608      1.00000
     45      -2.0694      1.00000
     46      -2.0235      1.00000
     47      -1.8038      1.00000
     48      -1.7914      1.00000
     49      -1.7090      1.00000
     50      -1.6902      1.00000
     51      -1.5944      1.00000
     52      -1.5351      1.00000
     53      -1.4119      1.00000
     54      -1.4032      1.00000
     55      -1.3848      1.00000
     56      -0.9971      1.00000
     57      -0.9830      1.00000
     58      -0.8374      1.00000
     59      -0.7735      1.00000
     60      -0.7674      1.00000
     61      -0.4558      1.00000
     62      -0.3247      1.00000
     63      -0.1636      1.00000
     64      -0.1198      1.00000
     65       0.0234      0.89483
     66       0.1646      0.00308
     67       0.2166      0.00001
     68       0.5288      0.00000
     69       1.5968      0.00000
     70       2.0923      0.00000
     71       2.1759      0.00000
     72       2.2013      0.00000
     73       2.9999      0.00000
     74       3.0639      0.00000
     75       4.5547      0.00000
     76       4.6656      0.00000
     77       4.8622      0.00000
     78       5.4738      0.00000
     79       6.4686      0.00000
     80       6.7501      0.00000
     81       7.4150      0.00000
     82       7.4383      0.00000
     83       7.4890      0.00000
     84       7.5242      0.00000
     85       7.6789      0.00000
     86       7.8664      0.00000
     87       8.0034      0.00000
     88       8.0344      0.00000
     89       8.3348      0.00000
     90       8.6859      0.00000
     91       9.1651      0.00000
     92       9.3723      0.00000
     93       9.5626      0.00000
     94       9.6847      0.00000
     95       9.7677      0.00000
     96       9.7934      0.00000
     97       9.9749      0.00000
     98      10.2136      0.00000
     99      10.4875      0.00000
    100      10.6910      0.00000
    101      10.9619      0.00000
    102      11.1175      0.00000
    103      11.4552      0.00000
    104      11.6711      0.00000
    105      11.8786      0.00000
    106      12.0879      0.00000
    107      12.3824      0.00000
    108      12.4141      0.00000
    109      12.5926      0.00000
    110      12.6764      0.00000
    111      12.8087      0.00000
    112      12.8736      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.004  -0.007  -0.001  -6.791   0.005  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.005  -6.620   0.003
 -0.004   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.693  -0.001  -0.012  -0.003
 -6.791   0.005  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.005  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.006   0.001  -0.005   0.001  -6.773   0.005   0.001
  0.006  -6.503   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.006   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.006  -6.502   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.676   0.001  -0.012   0.000
 -6.773   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.604   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.545   0.018  -0.069  -0.184  -0.008  -1.712  -0.013   0.046   0.007   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.018   4.621   0.070  -0.052  -0.212  -0.010  -2.687  -0.044   0.035   0.040   0.029  -0.011  -0.276  -0.004  -0.001   0.019
 -0.069   0.070   4.466   0.131  -0.040   0.049  -0.046  -2.923  -0.085   0.028   1.041  -0.174   0.004  -0.381   0.000   0.000
 -0.184  -0.052   0.131   4.574   0.013   0.022   0.035  -0.083  -2.655  -0.007   0.052  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.212  -0.040   0.013   2.551   0.005   0.028   0.026  -0.010  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.712  -0.010   0.049   0.022   0.005   2.471   0.007  -0.034   0.107  -0.004   0.005  -0.000  -0.001  -0.000   0.055   0.000
 -0.013  -2.687  -0.046   0.035   0.028   0.007   2.640   0.029  -0.023   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.044  -2.923  -0.083   0.026  -0.034   0.029   3.158   0.055  -0.018  -0.832   0.083  -0.003   0.419  -0.000   0.000
  0.007   0.035  -0.085  -2.655  -0.010   0.107  -0.023   0.055   2.618   0.005  -0.028   0.008   0.001   0.005   0.266   0.000
  0.005   0.040   0.028  -0.007  -1.716  -0.004   0.094  -0.018   0.005   2.473   0.001  -0.000   0.056   0.000  -0.001  -0.003
 -0.007   0.029   1.041   0.052  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.174  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.001   0.000  -0.278   0.001   0.055   0.001  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019   0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.117   0.034   0.062  -0.116  -0.017  -0.072  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.063  -0.000   0.036   0.006  -0.018  -0.035   0.000  -0.023  -0.004  -0.003  -0.001   0.001   0.002  -0.001   0.000
  0.117  -0.000   0.187  -0.007   0.073  -0.079   0.000  -0.109   0.005  -0.050   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.034   0.036  -0.007   0.098   0.028  -0.022  -0.023   0.005  -0.057  -0.019  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.062   0.006   0.073   0.028   0.112  -0.043  -0.003  -0.045  -0.017  -0.067   0.010  -0.002  -0.000  -0.003  -0.002   0.000
 -0.116  -0.018  -0.079  -0.022  -0.043   0.068   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.035   0.000  -0.023  -0.003   0.011   0.015  -0.000   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.072   0.000  -0.109   0.005  -0.045   0.048  -0.000   0.058  -0.003   0.030  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.023   0.005  -0.057  -0.017   0.012   0.014  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.004  -0.050  -0.019  -0.067   0.029   0.002   0.030   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.028        -0.238
    CHARGE:  cpu time      0.4153: real time      0.4154
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7273: real time      2.7274
    STRESS:  cpu time      4.6438: real time      4.6445
    FORCOR:  cpu time      0.0647: real time      0.0647
    FORHAR:  cpu time      0.0139: real time      0.0139
    MIXING:  cpu time      0.1303: real time      0.1303
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35558.43903 35478.54448-42224.88490    -0.60527    -0.06337    20.78646
  Hartree 37561.73926 37546.54351-36820.16445    -0.10668     0.05495     2.33172
  E(xc)    -562.81312  -563.18257  -568.85051    -0.00472    -0.00828     0.10069
  Local  -75333.13377-75262.12192 76714.64417     0.43296    -0.17204   -17.03664
  n-local    19.31178    19.52955    19.19285    -0.01148    -0.00695    -0.31709
  augment   623.16409   624.84279   665.82846     0.03516     0.07198    -0.25423
  Kinetic  1843.14898  1865.98902  1952.92095     0.29547     0.15714    -5.49928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.02108   -18.73247     9.80923     0.03544     0.03342     0.11163
  in kB     -55.78272   -54.93632    28.76732     0.10393     0.09802     0.32737
  external pressure =      -27.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.642E-01 0.276E-01 0.187E+04   -.109E+00 -.465E-01 -.187E+04   0.284E-01 0.146E-01 -.118E+01   0.158E-05 0.580E-04 -.902E-03
   -.609E-01 -.103E-01 0.187E+04   0.109E+00 -.418E-01 -.187E+04   -.284E-01 0.339E-01 -.118E+01   -.225E-05 -.931E-05 -.841E-03
   -.361E-01 -.508E-01 0.187E+04   0.448E-02 0.107E+00 -.187E+04   0.208E-01 -.348E-01 -.125E+01   -.593E-04 -.249E-04 -.890E-03
   0.249E-01 0.680E-02 0.187E+04   -.551E-02 -.190E-01 -.187E+04   -.721E-02 0.878E-02 -.232E+01   0.562E-04 -.230E-04 -.901E-03
   0.309E+00 0.190E+01 0.116E+03   -.320E+00 -.229E+01 -.116E+03   0.751E-02 0.389E+00 0.919E+00   0.149E-04 -.209E-04 -.181E-02
   -.814E-01 -.353E+00 0.117E+03   0.953E-01 0.337E+00 -.117E+03   -.135E-01 0.295E-01 0.989E+00   -.430E-05 -.144E-05 -.183E-02
   -.202E+01 -.102E+01 0.117E+03   0.232E+01 0.122E+01 -.116E+03   -.300E+00 -.209E+00 0.808E+00   0.164E-04 0.265E-05 -.181E-02
   0.199E+01 -.617E+00 0.117E+03   -.231E+01 0.808E+00 -.117E+03   0.311E+00 -.202E+00 0.888E+00   -.132E-04 0.176E-04 -.181E-02
   -.351E+01 0.440E+00 -.148E+04   0.369E+01 -.431E+00 0.149E+04   -.243E+00 -.145E-01 -.227E+01   -.219E-03 0.875E-04 -.118E-02
   -.178E+00 -.179E+01 -.160E+04   0.273E-01 0.170E+01 0.160E+04   0.146E+00 0.109E+00 0.678E+00   0.144E-04 0.393E-04 -.118E-02
   -.167E+01 0.110E+01 -.160E+04   0.156E+01 -.110E+01 0.160E+04   0.127E+00 -.137E-01 0.101E+01   -.140E-03 0.730E-04 -.127E-02
   0.136E+01 0.590E+00 -.161E+04   -.133E+01 -.471E+00 0.160E+04   -.794E-02 -.107E+00 0.101E+01   -.156E-03 -.108E-03 -.121E-02
   0.484E+02 -.669E+00 -.139E+04   -.876E+02 0.116E+01 0.140E+04   0.392E+02 -.492E+00 -.105E+02   -.211E-03 -.166E-04 -.221E-05
   -.762E+02 0.848E+00 -.249E+03   0.839E+02 -.936E+00 0.252E+03   -.761E+01 0.864E-01 -.295E+01   0.172E-04 0.422E-06 0.573E-04
 -----------------------------------------------------------------------------------------------
   -.316E+02 0.402E+00 0.154E+02   -.142E-13 0.377E-14 0.105E-11   0.316E+02 -.402E+00 -.154E+02   -.685E-03 0.744E-04 -.156E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.016442     -0.004301     -0.942882
      4.15779      0.80017      8.00000         0.020236     -0.018279     -0.933473
      2.77186      3.20067      8.00000        -0.010809      0.021829     -0.989687
      5.54372      3.20067      8.00000         0.012245     -0.003428     -1.574981
      5.54372      1.60033     10.26321        -0.003823      0.000331      1.157381
      2.77186      1.60033     10.26321         0.000450      0.013633      0.983256
      6.92965      4.00083     10.26321         0.001506     -0.008362      1.131714
      4.15779      4.00083     10.26321        -0.012252     -0.011058      1.140184
      5.54394      0.00294     12.73405        -0.064345     -0.005353      0.041631
      5.53761      4.80004     12.65908        -0.005091      0.016784      0.011166
      6.92053      2.40545     12.66210         0.017619     -0.014524      0.016344
      4.15114      2.40228     12.66510         0.023228      0.011498      0.015436
      5.42316      0.00832     14.72183        -0.049667      0.003418     -0.072980
      3.57168      4.79881     15.05206         0.087144     -0.002189      0.016892
 -----------------------------------------------------------------------------------
    total drift:                               -0.000026      0.000175      0.000037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26580323 eV

  energy  without entropy=      -80.24047349  energy(sigma->0) =      -80.25313836
 d Force = 0.2048417E-03[ 0.764E-06, 0.409E-03]  d Energy = 0.2040169E-03 0.825E-06
 d Force = 0.7253845E+01[ 0.726E+01, 0.725E+01]  d Ewald  = 0.7253840E+01 0.510E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0776: real time      3.0789


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0009: real time      0.0029
    WAVPRE:  cpu time      0.4144: real time      0.4147
    FEWALD:  cpu time      0.0114: real time      0.0114
    ORTHCH:  cpu time      0.3933: real time      0.3933
     LOOP+:  cpu time    108.8197: real time    108.8457


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0919
    SETDIJ:  cpu time      2.9019: real time      2.9025
     EDDAV:  cpu time      2.3334: real time      2.3339
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3439: real time      0.3441
    MIXING:  cpu time      0.0925: real time      0.0925
    --------------------------------------------
      LOOP:  cpu time      5.7643: real time      5.7657

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.8941500E-04  (-0.1726162E-02)
 number of electron     127.0000010 magnetization       1.1562641
 augmentation part       37.9335252 magnetization       0.6003762

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035301 electrons x Angstroem
 Tr[quadrupol]      -639.175961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000206 eV
 added-field ion interaction         -0.440565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26345E-02    rms(broyden)= 0.26273E-02
  rms(prec ) = 0.26860E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68189495
  Ewald energy   TEWEN  =     28813.39387103
  -Hartree energ DENC   =    -38289.40289204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00221586
  PAW double counting   =     11050.90464790   -10744.71111260
  entropy T*S    EENTRO =        -0.02534168
  eigenvalues    EBANDS =      -442.32714823
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26589197 eV

  energy without entropy =      -80.24055029  energy(sigma->0) =      -80.25322113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9066: real time      2.9073
     EDDAV:  cpu time      2.4024: real time      2.4028
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3335
    MIXING:  cpu time      0.1033: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      5.8476: real time      5.8490

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2549155E-04  (-0.2737838E-04)
 number of electron     127.0000010 magnetization       1.1562308
 augmentation part       37.9334794 magnetization       0.6006243

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035236 electrons x Angstroem
 Tr[quadrupol]      -639.176255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000206 eV
 added-field ion interaction         -0.439758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17196E-02    rms(broyden)= 0.17187E-02
  rms(prec ) = 0.17907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8735
  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68270275
  Ewald energy   TEWEN  =     28813.39387103
  -Hartree energ DENC   =    -38289.40822448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00214496
  PAW double counting   =     11050.95827373   -10744.76486628
  entropy T*S    EENTRO =        -0.02533459
  eigenvalues    EBANDS =      -442.32245742
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26591746 eV

  energy without entropy =      -80.24058287  energy(sigma->0) =      -80.25325017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.9065: real time      2.9070
     EDDAV:  cpu time      2.3461: real time      2.3464
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3660: real time      5.3669

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.7909694E-07  (-0.9583336E-06)
 number of electron     127.0000010 magnetization       1.1562308
 augmentation part       37.9334794 magnetization       0.6006243

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035477 electrons x Angstroem
 Tr[quadrupol]      -639.175545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000208 eV
 added-field ion interaction         -0.442763 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67969555
  Ewald energy   TEWEN  =     28813.39387103
  -Hartree energ DENC   =    -38289.38684760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00191805
  PAW double counting   =     11050.92617604   -10744.73290634
  entropy T*S    EENTRO =        -0.02534347
  eigenvalues    EBANDS =      -442.34045347
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26591738 eV

  energy without entropy =      -80.24057392  energy(sigma->0) =      -80.25324565


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7411       2 -73.7424       3 -73.7456       4 -73.7684       5 -74.1227
       6 -73.9436       7 -74.1190       8 -74.1180       9 -74.6314      10 -73.6348
      11 -73.6309      12 -73.6246      13 -75.1962      14 -38.9845
 
 
 
 E-fermi :   0.0676     XC(G=0):  -5.6456     alpha+bet : -5.6946

 val. band max:        0.0449878654   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0686985793   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0237107138
 Fermi energy:         0.0675573307

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8485      1.00000
      2      -9.1758      1.00000
      3      -7.5879      1.00000
      4      -7.0749      1.00000
      5      -6.7983      1.00000
      6      -6.5922      1.00000
      7      -6.5776      1.00000
      8      -6.4948      1.00000
      9      -6.3572      1.00000
     10      -6.3542      1.00000
     11      -6.2995      1.00000
     12      -5.9158      1.00000
     13      -5.9118      1.00000
     14      -5.8472      1.00000
     15      -5.7756      1.00000
     16      -5.7613      1.00000
     17      -5.6769      1.00000
     18      -4.6490      1.00000
     19      -4.5406      1.00000
     20      -4.1346      1.00000
     21      -4.0051      1.00000
     22      -3.9677      1.00000
     23      -3.9035      1.00000
     24      -3.7681      1.00000
     25      -3.6387      1.00000
     26      -3.6379      1.00000
     27      -3.5271      1.00000
     28      -3.3238      1.00000
     29      -3.3193      1.00000
     30      -3.1962      1.00000
     31      -3.1942      1.00000
     32      -2.9817      1.00000
     33      -2.9280      1.00000
     34      -2.8657      1.00000
     35      -2.8518      1.00000
     36      -2.4187      1.00000
     37      -2.2637      1.00000
     38      -2.2219      1.00000
     39      -1.9138      1.00000
     40      -1.5546      1.00000
     41      -1.4476      1.00000
     42      -1.4102      1.00000
     43      -1.4045      1.00000
     44      -1.3607      1.00000
     45      -1.3437      1.00000
     46      -1.3111      1.00000
     47      -0.9351      1.00000
     48      -0.7710      1.00000
     49      -0.6882      1.00000
     50      -0.6219      1.00000
     51      -0.3735      1.00000
     52      -0.3386      1.00000
     53      -0.2621      1.00000
     54      -0.2044      1.00000
     55      -0.1999      1.00000
     56      -0.1131      1.00000
     57      -0.1077      1.00000
     58       0.0380      0.79833
     59       0.0687      0.48712
     60       0.0702      0.47004
     61       0.2078      0.00004
     62       0.2587      0.00000
     63       0.2620      0.00000
     64       0.3840      0.00000
     65       0.3844      0.00000
     66       0.3850      0.00000
     67       0.4721      0.00000
     68       0.9798      0.00000
     69       1.1414      0.00000
     70       1.2731      0.00000
     71       1.6159      0.00000
     72       2.7184      0.00000
     73       2.7479      0.00000
     74       2.7773      0.00000
     75       2.7845      0.00000
     76       2.8124      0.00000
     77       2.8502      0.00000
     78       5.2468      0.00000
     79       5.6542      0.00000
     80       5.8494      0.00000
     81       5.8777      0.00000
     82       5.9419      0.00000
     83       6.0662      0.00000
     84       6.1013      0.00000
     85       6.3919      0.00000
     86       6.4384      0.00000
     87       6.8023      0.00000
     88       6.8579      0.00000
     89       7.7382      0.00000
     90       7.9545      0.00000
     91       8.5295      0.00000
     92       9.1858      0.00000
     93       9.4388      0.00000
     94       9.8324      0.00000
     95      10.1620      0.00000
     96      10.6208      0.00000
     97      10.7880      0.00000
     98      10.9095      0.00000
     99      11.0254      0.00000
    100      11.0408      0.00000
    101      11.0890      0.00000
    102      11.1403      0.00000
    103      11.2328      0.00000
    104      11.5265      0.00000
    105      11.9664      0.00000
    106      12.0339      0.00000
    107      12.0997      0.00000
    108      12.2177      0.00000
    109      12.4218      0.00000
    110      12.4583      0.00000
    111      12.5334      0.00000
    112      12.7418      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8470      1.00000
      2      -7.4200      1.00000
      3      -7.3258      1.00000
      4      -6.6799      1.00000
      5      -6.0837      1.00000
      6      -6.0207      1.00000
      7      -5.7159      1.00000
      8      -5.6513      1.00000
      9      -5.5315      1.00000
     10      -5.5249      1.00000
     11      -5.3720      1.00000
     12      -5.3366      1.00000
     13      -5.0547      1.00000
     14      -5.0161      1.00000
     15      -4.8171      1.00000
     16      -4.7194      1.00000
     17      -4.6464      1.00000
     18      -4.6294      1.00000
     19      -4.3943      1.00000
     20      -4.3051      1.00000
     21      -4.2293      1.00000
     22      -4.1811      1.00000
     23      -4.1508      1.00000
     24      -4.1162      1.00000
     25      -3.9496      1.00000
     26      -3.7152      1.00000
     27      -3.6151      1.00000
     28      -3.5950      1.00000
     29      -3.4997      1.00000
     30      -3.3777      1.00000
     31      -3.3401      1.00000
     32      -3.3072      1.00000
     33      -3.1905      1.00000
     34      -3.0578      1.00000
     35      -3.0276      1.00000
     36      -2.9789      1.00000
     37      -2.9477      1.00000
     38      -2.9186      1.00000
     39      -2.8349      1.00000
     40      -2.6617      1.00000
     41      -2.6317      1.00000
     42      -2.5350      1.00000
     43      -2.4323      1.00000
     44      -2.1861      1.00000
     45      -2.1636      1.00000
     46      -2.0813      1.00000
     47      -1.8568      1.00000
     48      -1.8422      1.00000
     49      -1.7554      1.00000
     50      -1.7378      1.00000
     51      -1.6365      1.00000
     52      -1.5906      1.00000
     53      -1.5491      1.00000
     54      -1.4659      1.00000
     55      -1.4509      1.00000
     56      -1.2988      1.00000
     57      -0.9183      1.00000
     58      -0.8812      1.00000
     59      -0.8295      1.00000
     60      -0.7410      1.00000
     61      -0.5388      1.00000
     62      -0.4705      1.00000
     63      -0.2159      1.00000
     64      -0.1351      1.00000
     65      -0.0459      0.99934
     66       0.0345      0.82507
     67       0.1178      0.07754
     68       0.4788      0.00000
     69       1.5089      0.00000
     70       2.0392      0.00000
     71       2.1244      0.00000
     72       2.1830      0.00000
     73       3.0100      0.00000
     74       3.0171      0.00000
     75       4.5536      0.00000
     76       4.6925      0.00000
     77       4.8231      0.00000
     78       5.4464      0.00000
     79       6.3805      0.00000
     80       6.8320      0.00000
     81       7.2808      0.00000
     82       7.4125      0.00000
     83       7.4912      0.00000
     84       7.5729      0.00000
     85       7.7617      0.00000
     86       7.8674      0.00000
     87       7.9803      0.00000
     88       8.0045      0.00000
     89       8.2877      0.00000
     90       8.5796      0.00000
     91       9.1745      0.00000
     92       9.4155      0.00000
     93       9.4680      0.00000
     94       9.6164      0.00000
     95       9.7034      0.00000
     96       9.8473      0.00000
     97       9.9763      0.00000
     98      10.0676      0.00000
     99      10.4993      0.00000
    100      10.6395      0.00000
    101      10.9123      0.00000
    102      11.0399      0.00000
    103      11.4452      0.00000
    104      11.5408      0.00000
    105      11.8585      0.00000
    106      12.1010      0.00000
    107      12.2468      0.00000
    108      12.5109      0.00000
    109      12.5575      0.00000
    110      12.6842      0.00000
    111      12.7724      0.00000
    112      12.8535      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8470      1.00000
      2      -7.4220      1.00000
      3      -7.3307      1.00000
      4      -6.6614      1.00000
      5      -6.0739      1.00000
      6      -6.0563      1.00000
      7      -5.6920      1.00000
      8      -5.6237      1.00000
      9      -5.5309      1.00000
     10      -5.5114      1.00000
     11      -5.3758      1.00000
     12      -5.3281      1.00000
     13      -5.0646      1.00000
     14      -5.0155      1.00000
     15      -4.9075      1.00000
     16      -4.7397      1.00000
     17      -4.6445      1.00000
     18      -4.6142      1.00000
     19      -4.4322      1.00000
     20      -4.3227      1.00000
     21      -4.2148      1.00000
     22      -4.1800      1.00000
     23      -4.1362      1.00000
     24      -4.0997      1.00000
     25      -3.8685      1.00000
     26      -3.7139      1.00000
     27      -3.6305      1.00000
     28      -3.5902      1.00000
     29      -3.4812      1.00000
     30      -3.3743      1.00000
     31      -3.3521      1.00000
     32      -3.3124      1.00000
     33      -3.1915      1.00000
     34      -3.0551      1.00000
     35      -3.0212      1.00000
     36      -2.9849      1.00000
     37      -2.9493      1.00000
     38      -2.9091      1.00000
     39      -2.8118      1.00000
     40      -2.6684      1.00000
     41      -2.6307      1.00000
     42      -2.5356      1.00000
     43      -2.5183      1.00000
     44      -2.1824      1.00000
     45      -2.1647      1.00000
     46      -2.0691      1.00000
     47      -1.8575      1.00000
     48      -1.8386      1.00000
     49      -1.7481      1.00000
     50      -1.7367      1.00000
     51      -1.6369      1.00000
     52      -1.5985      1.00000
     53      -1.5308      1.00000
     54      -1.4675      1.00000
     55      -1.4639      1.00000
     56      -1.2959      1.00000
     57      -0.9211      1.00000
     58      -0.8684      1.00000
     59      -0.8271      1.00000
     60      -0.7423      1.00000
     61      -0.5376      1.00000
     62      -0.4616      1.00000
     63      -0.2212      1.00000
     64      -0.1428      1.00000
     65      -0.0484      0.99948
     66       0.0346      0.82465
     67       0.1279      0.04394
     68       0.4777      0.00000
     69       1.5107      0.00000
     70       2.0392      0.00000
     71       2.1238      0.00000
     72       2.1805      0.00000
     73       3.0087      0.00000
     74       3.0185      0.00000
     75       4.5206      0.00000
     76       4.7154      0.00000
     77       4.8205      0.00000
     78       5.4713      0.00000
     79       6.3919      0.00000
     80       6.8295      0.00000
     81       7.2840      0.00000
     82       7.4357      0.00000
     83       7.4930      0.00000
     84       7.5751      0.00000
     85       7.7496      0.00000
     86       7.8947      0.00000
     87       7.9762      0.00000
     88       7.9925      0.00000
     89       8.3128      0.00000
     90       8.5213      0.00000
     91       9.1260      0.00000
     92       9.3809      0.00000
     93       9.5189      0.00000
     94       9.6356      0.00000
     95       9.6972      0.00000
     96       9.8792      0.00000
     97       9.9870      0.00000
     98      10.0205      0.00000
     99      10.4614      0.00000
    100      10.6300      0.00000
    101      10.9154      0.00000
    102      11.0224      0.00000
    103      11.3632      0.00000
    104      11.6091      0.00000
    105      11.9120      0.00000
    106      12.1362      0.00000
    107      12.2911      0.00000
    108      12.4751      0.00000
    109      12.6625      0.00000
    110      12.6930      0.00000
    111      12.7387      0.00000
    112      12.8315      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8473      1.00000
      2      -7.4226      1.00000
      3      -7.3246      1.00000
      4      -6.6628      1.00000
      5      -6.0845      1.00000
      6      -6.0518      1.00000
      7      -5.7050      1.00000
      8      -5.6413      1.00000
      9      -5.5308      1.00000
     10      -5.5127      1.00000
     11      -5.3855      1.00000
     12      -5.3012      1.00000
     13      -5.0563      1.00000
     14      -5.0107      1.00000
     15      -4.8627      1.00000
     16      -4.7438      1.00000
     17      -4.6495      1.00000
     18      -4.6079      1.00000
     19      -4.4195      1.00000
     20      -4.2711      1.00000
     21      -4.2390      1.00000
     22      -4.1800      1.00000
     23      -4.1296      1.00000
     24      -4.0356      1.00000
     25      -3.9579      1.00000
     26      -3.7908      1.00000
     27      -3.6036      1.00000
     28      -3.5716      1.00000
     29      -3.4799      1.00000
     30      -3.3758      1.00000
     31      -3.3445      1.00000
     32      -3.3083      1.00000
     33      -3.1846      1.00000
     34      -3.0527      1.00000
     35      -3.0298      1.00000
     36      -3.0003      1.00000
     37      -2.9496      1.00000
     38      -2.9178      1.00000
     39      -2.8035      1.00000
     40      -2.6707      1.00000
     41      -2.6572      1.00000
     42      -2.5668      1.00000
     43      -2.5320      1.00000
     44      -2.2194      1.00000
     45      -2.1731      1.00000
     46      -2.1492      1.00000
     47      -1.8560      1.00000
     48      -1.8256      1.00000
     49      -1.7586      1.00000
     50      -1.7354      1.00000
     51      -1.6313      1.00000
     52      -1.5916      1.00000
     53      -1.4650      1.00000
     54      -1.4643      1.00000
     55      -1.4226      1.00000
     56      -1.0611      1.00000
     57      -1.0445      1.00000
     58      -0.9026      1.00000
     59      -0.8487      1.00000
     60      -0.8215      1.00000
     61      -0.5087      1.00000
     62      -0.3742      1.00000
     63      -0.2186      1.00000
     64      -0.1790      1.00000
     65      -0.0485      0.99948
     66       0.0450      0.73838
     67       0.1254      0.05098
     68       0.4752      0.00000
     69       1.5472      0.00000
     70       2.0301      0.00000
     71       2.1123      0.00000
     72       2.1414      0.00000
     73       2.9781      0.00000
     74       3.0260      0.00000
     75       4.5267      0.00000
     76       4.6420      0.00000
     77       4.8239      0.00000
     78       5.4380      0.00000
     79       6.4572      0.00000
     80       6.7457      0.00000
     81       7.4057      0.00000
     82       7.4333      0.00000
     83       7.4565      0.00000
     84       7.4910      0.00000
     85       7.6908      0.00000
     86       7.8780      0.00000
     87       7.9852      0.00000
     88       8.0103      0.00000
     89       8.3101      0.00000
     90       8.6628      0.00000
     91       9.1599      0.00000
     92       9.3596      0.00000
     93       9.5484      0.00000
     94       9.6809      0.00000
     95       9.7681      0.00000
     96       9.7830      0.00000
     97       9.9709      0.00000
     98      10.2108      0.00000
     99      10.4847      0.00000
    100      10.6810      0.00000
    101      10.9770      0.00000
    102      11.1287      0.00000
    103      11.4449      0.00000
    104      11.6633      0.00000
    105      11.8707      0.00000
    106      12.0758      0.00000
    107      12.3719      0.00000
    108      12.4097      0.00000
    109      12.5819      0.00000
    110      12.6745      0.00000
    111      12.8007      0.00000
    112      12.8556      0.00000
 Fermi energy:         0.0675573307

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8358      1.00000
      2      -9.1593      1.00000
      3      -7.5807      1.00000
      4      -7.0292      1.00000
      5      -6.7649      1.00000
      6      -6.5099      1.00000
      7      -6.4867      1.00000
      8      -6.4279      1.00000
      9      -6.3240      1.00000
     10      -6.3214      1.00000
     11      -6.2624      1.00000
     12      -5.8978      1.00000
     13      -5.8942      1.00000
     14      -5.8294      1.00000
     15      -5.7183      1.00000
     16      -5.7031      1.00000
     17      -5.6190      1.00000
     18      -4.6250      1.00000
     19      -4.5200      1.00000
     20      -4.1101      1.00000
     21      -3.9551      1.00000
     22      -3.9047      1.00000
     23      -3.8353      1.00000
     24      -3.6925      1.00000
     25      -3.5150      1.00000
     26      -3.5134      1.00000
     27      -3.4641      1.00000
     28      -3.2701      1.00000
     29      -3.2637      1.00000
     30      -3.1701      1.00000
     31      -3.1680      1.00000
     32      -2.9566      1.00000
     33      -2.8603      1.00000
     34      -2.7975      1.00000
     35      -2.7941      1.00000
     36      -2.3829      1.00000
     37      -2.2403      1.00000
     38      -2.1964      1.00000
     39      -1.8434      1.00000
     40      -1.5227      1.00000
     41      -1.4007      1.00000
     42      -1.3395      1.00000
     43      -1.3334      1.00000
     44      -1.3217      1.00000
     45      -1.2810      1.00000
     46      -1.2372      1.00000
     47      -0.8911      1.00000
     48      -0.7395      1.00000
     49      -0.6587      1.00000
     50      -0.5753      1.00000
     51      -0.3044      1.00000
     52      -0.2729      1.00000
     53      -0.2071      1.00000
     54      -0.1552      1.00000
     55      -0.1506      1.00000
     56      -0.0477      0.99944
     57      -0.0420      0.99902
     58       0.1966      0.00013
     59       0.2091      0.00003
     60       0.2121      0.00002
     61       0.2572      0.00000
     62       0.2940      0.00000
     63       0.2976      0.00000
     64       0.4281      0.00000
     65       0.4655      0.00000
     66       0.4683      0.00000
     67       0.4952      0.00000
     68       0.9977      0.00000
     69       1.1489      0.00000
     70       1.2834      0.00000
     71       1.6321      0.00000
     72       2.7510      0.00000
     73       2.7932      0.00000
     74       2.8112      0.00000
     75       2.8289      0.00000
     76       2.8691      0.00000
     77       2.8916      0.00000
     78       5.2542      0.00000
     79       5.6604      0.00000
     80       5.8719      0.00000
     81       5.9067      0.00000
     82       6.0023      0.00000
     83       6.0930      0.00000
     84       6.1263      0.00000
     85       6.4022      0.00000
     86       6.4868      0.00000
     87       6.8517      0.00000
     88       6.9090      0.00000
     89       7.7700      0.00000
     90       7.9598      0.00000
     91       8.5496      0.00000
     92       9.1976      0.00000
     93       9.4514      0.00000
     94       9.8460      0.00000
     95      10.1876      0.00000
     96      10.6406      0.00000
     97      10.8052      0.00000
     98      10.9211      0.00000
     99      11.0338      0.00000
    100      11.0477      0.00000
    101      11.0961      0.00000
    102      11.1446      0.00000
    103      11.2418      0.00000
    104      11.5315      0.00000
    105      11.9740      0.00000
    106      12.0369      0.00000
    107      12.1028      0.00000
    108      12.2214      0.00000
    109      12.4265      0.00000
    110      12.4608      0.00000
    111      12.5379      0.00000
    112      12.7444      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8344      1.00000
      2      -7.4001      1.00000
      3      -7.3031      1.00000
      4      -6.6682      1.00000
      5      -6.0632      1.00000
      6      -5.9956      1.00000
      7      -5.6662      1.00000
      8      -5.5838      1.00000
      9      -5.4938      1.00000
     10      -5.4788      1.00000
     11      -5.3265      1.00000
     12      -5.2898      1.00000
     13      -4.9686      1.00000
     14      -4.9104      1.00000
     15      -4.7617      1.00000
     16      -4.6755      1.00000
     17      -4.6066      1.00000
     18      -4.5911      1.00000
     19      -4.3582      1.00000
     20      -4.2757      1.00000
     21      -4.1571      1.00000
     22      -4.1202      1.00000
     23      -4.0885      1.00000
     24      -4.0635      1.00000
     25      -3.8833      1.00000
     26      -3.6626      1.00000
     27      -3.5837      1.00000
     28      -3.5468      1.00000
     29      -3.4599      1.00000
     30      -3.3288      1.00000
     31      -3.3091      1.00000
     32      -3.2559      1.00000
     33      -3.1628      1.00000
     34      -3.0158      1.00000
     35      -2.9922      1.00000
     36      -2.9364      1.00000
     37      -2.9109      1.00000
     38      -2.8828      1.00000
     39      -2.7863      1.00000
     40      -2.6171      1.00000
     41      -2.5636      1.00000
     42      -2.4549      1.00000
     43      -2.4021      1.00000
     44      -2.1037      1.00000
     45      -2.0537      1.00000
     46      -2.0009      1.00000
     47      -1.8173      1.00000
     48      -1.7927      1.00000
     49      -1.7207      1.00000
     50      -1.6813      1.00000
     51      -1.5978      1.00000
     52      -1.5352      1.00000
     53      -1.5148      1.00000
     54      -1.4148      1.00000
     55      -1.3862      1.00000
     56      -1.2371      1.00000
     57      -0.8603      1.00000
     58      -0.7927      1.00000
     59      -0.7820      1.00000
     60      -0.6808      1.00000
     61      -0.4918      1.00000
     62      -0.4078      1.00000
     63      -0.1622      1.00000
     64      -0.0798      0.99998
     65       0.0259      0.88070
     66       0.1592      0.00476
     67       0.2104      0.00003
     68       0.5337      0.00000
     69       1.5593      0.00000
     70       2.1133      0.00000
     71       2.1883      0.00000
     72       2.2350      0.00000
     73       3.0358      0.00000
     74       3.0522      0.00000
     75       4.5758      0.00000
     76       4.7241      0.00000
     77       4.8608      0.00000
     78       5.4811      0.00000
     79       6.3908      0.00000
     80       6.8415      0.00000
     81       7.2874      0.00000
     82       7.4514      0.00000
     83       7.5251      0.00000
     84       7.5822      0.00000
     85       7.7662      0.00000
     86       7.8728      0.00000
     87       7.9968      0.00000
     88       8.0280      0.00000
     89       8.3124      0.00000
     90       8.6033      0.00000
     91       9.1857      0.00000
     92       9.4302      0.00000
     93       9.4828      0.00000
     94       9.6259      0.00000
     95       9.7190      0.00000
     96       9.8575      0.00000
     97       9.9863      0.00000
     98      10.0751      0.00000
     99      10.5078      0.00000
    100      10.6528      0.00000
    101      10.9147      0.00000
    102      11.0428      0.00000
    103      11.4561      0.00000
    104      11.5525      0.00000
    105      11.8697      0.00000
    106      12.1182      0.00000
    107      12.2627      0.00000
    108      12.5207      0.00000
    109      12.5687      0.00000
    110      12.6940      0.00000
    111      12.7881      0.00000
    112      12.8697      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8344      1.00000
      2      -7.4020      1.00000
      3      -7.3083      1.00000
      4      -6.6500      1.00000
      5      -6.0538      1.00000
      6      -6.0303      1.00000
      7      -5.6383      1.00000
      8      -5.5620      1.00000
      9      -5.4923      1.00000
     10      -5.4658      1.00000
     11      -5.3299      1.00000
     12      -5.2814      1.00000
     13      -4.9848      1.00000
     14      -4.9092      1.00000
     15      -4.8491      1.00000
     16      -4.6967      1.00000
     17      -4.6068      1.00000
     18      -4.5758      1.00000
     19      -4.3789      1.00000
     20      -4.2936      1.00000
     21      -4.1404      1.00000
     22      -4.1207      1.00000
     23      -4.1057      1.00000
     24      -4.0164      1.00000
     25      -3.8087      1.00000
     26      -3.6667      1.00000
     27      -3.6043      1.00000
     28      -3.5357      1.00000
     29      -3.4444      1.00000
     30      -3.3253      1.00000
     31      -3.3180      1.00000
     32      -3.2569      1.00000
     33      -3.1649      1.00000
     34      -3.0137      1.00000
     35      -2.9861      1.00000
     36      -2.9426      1.00000
     37      -2.9119      1.00000
     38      -2.8728      1.00000
     39      -2.7624      1.00000
     40      -2.6222      1.00000
     41      -2.5674      1.00000
     42      -2.4873      1.00000
     43      -2.4560      1.00000
     44      -2.0948      1.00000
     45      -2.0543      1.00000
     46      -1.9930      1.00000
     47      -1.8113      1.00000
     48      -1.7938      1.00000
     49      -1.7169      1.00000
     50      -1.6767      1.00000
     51      -1.5989      1.00000
     52      -1.5429      1.00000
     53      -1.4972      1.00000
     54      -1.4167      1.00000
     55      -1.3971      1.00000
     56      -1.2341      1.00000
     57      -0.8631      1.00000
     58      -0.7820      1.00000
     59      -0.7769      1.00000
     60      -0.6828      1.00000
     61      -0.4897      1.00000
     62      -0.3998      1.00000
     63      -0.1694      1.00000
     64      -0.0855      0.99999
     65       0.0222      0.90006
     66       0.1610      0.00411
     67       0.2177      0.00001
     68       0.5315      0.00000
     69       1.5618      0.00000
     70       2.1129      0.00000
     71       2.1864      0.00000
     72       2.2329      0.00000
     73       3.0318      0.00000
     74       3.0558      0.00000
     75       4.5439      0.00000
     76       4.7477      0.00000
     77       4.8575      0.00000
     78       5.5034      0.00000
     79       6.4047      0.00000
     80       6.8374      0.00000
     81       7.2931      0.00000
     82       7.4735      0.00000
     83       7.5276      0.00000
     84       7.5817      0.00000
     85       7.7550      0.00000
     86       7.9005      0.00000
     87       7.9930      0.00000
     88       8.0150      0.00000
     89       8.3378      0.00000
     90       8.5437      0.00000
     91       9.1411      0.00000
     92       9.3947      0.00000
     93       9.5332      0.00000
     94       9.6483      0.00000
     95       9.7090      0.00000
     96       9.8871      0.00000
     97       9.9973      0.00000
     98      10.0295      0.00000
     99      10.4701      0.00000
    100      10.6440      0.00000
    101      10.9178      0.00000
    102      11.0248      0.00000
    103      11.3722      0.00000
    104      11.6214      0.00000
    105      11.9266      0.00000
    106      12.1535      0.00000
    107      12.3024      0.00000
    108      12.4864      0.00000
    109      12.6727      0.00000
    110      12.7035      0.00000
    111      12.7524      0.00000
    112      12.8506      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8346      1.00000
      2      -7.4028      1.00000
      3      -7.3024      1.00000
      4      -6.6509      1.00000
      5      -6.0656      1.00000
      6      -6.0265      1.00000
      7      -5.6551      1.00000
      8      -5.5778      1.00000
      9      -5.4897      1.00000
     10      -5.4692      1.00000
     11      -5.3402      1.00000
     12      -5.2542      1.00000
     13      -4.9701      1.00000
     14      -4.9054      1.00000
     15      -4.8062      1.00000
     16      -4.7018      1.00000
     17      -4.6088      1.00000
     18      -4.5703      1.00000
     19      -4.3755      1.00000
     20      -4.2208      1.00000
     21      -4.1819      1.00000
     22      -4.1120      1.00000
     23      -4.0920      1.00000
     24      -3.9683      1.00000
     25      -3.9058      1.00000
     26      -3.7335      1.00000
     27      -3.5759      1.00000
     28      -3.5154      1.00000
     29      -3.4456      1.00000
     30      -3.3241      1.00000
     31      -3.3154      1.00000
     32      -3.2543      1.00000
     33      -3.1579      1.00000
     34      -3.0099      1.00000
     35      -2.9905      1.00000
     36      -2.9581      1.00000
     37      -2.9124      1.00000
     38      -2.8824      1.00000
     39      -2.7538      1.00000
     40      -2.6348      1.00000
     41      -2.6100      1.00000
     42      -2.5166      1.00000
     43      -2.4519      1.00000
     44      -2.1607      1.00000
     45      -2.0698      1.00000
     46      -2.0238      1.00000
     47      -1.8038      1.00000
     48      -1.7910      1.00000
     49      -1.7090      1.00000
     50      -1.6902      1.00000
     51      -1.5944      1.00000
     52      -1.5351      1.00000
     53      -1.4121      1.00000
     54      -1.4036      1.00000
     55      -1.3846      1.00000
     56      -0.9971      1.00000
     57      -0.9830      1.00000
     58      -0.8375      1.00000
     59      -0.7733      1.00000
     60      -0.7676      1.00000
     61      -0.4559      1.00000
     62      -0.3244      1.00000
     63      -0.1637      1.00000
     64      -0.1200      1.00000
     65       0.0234      0.89421
     66       0.1644      0.00308
     67       0.2165      0.00001
     68       0.5292      0.00000
     69       1.5969      0.00000
     70       2.0924      0.00000
     71       2.1760      0.00000
     72       2.2009      0.00000
     73       3.0001      0.00000
     74       3.0638      0.00000
     75       4.5542      0.00000
     76       4.6656      0.00000
     77       4.8621      0.00000
     78       5.4739      0.00000
     79       6.4703      0.00000
     80       6.7543      0.00000
     81       7.4187      0.00000
     82       7.4418      0.00000
     83       7.4897      0.00000
     84       7.5244      0.00000
     85       7.6948      0.00000
     86       7.8824      0.00000
     87       8.0035      0.00000
     88       8.0345      0.00000
     89       8.3347      0.00000
     90       8.6881      0.00000
     91       9.1689      0.00000
     92       9.3754      0.00000
     93       9.5656      0.00000
     94       9.6922      0.00000
     95       9.7748      0.00000
     96       9.7969      0.00000
     97       9.9811      0.00000
     98      10.2182      0.00000
     99      10.4926      0.00000
    100      10.6940      0.00000
    101      10.9787      0.00000
    102      11.1321      0.00000
    103      11.4567      0.00000
    104      11.6751      0.00000
    105      11.8827      0.00000
    106      12.0922      0.00000
    107      12.3860      0.00000
    108      12.4196      0.00000
    109      12.5964      0.00000
    110      12.6835      0.00000
    111      12.8143      0.00000
    112      12.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.004  -0.007  -0.001  -6.791   0.005  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.005  -6.620   0.003
 -0.004   0.003  -6.504   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.693  -0.001  -0.012  -0.003
 -6.791   0.005  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.005  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.006   0.001  -0.005   0.001  -6.773   0.005   0.001
  0.006  -6.503   0.003   0.000  -0.012   0.005  -6.606   0.003
  0.001   0.003  -6.481   0.006   0.000   0.001   0.003  -6.585
 -0.005   0.000   0.006  -6.502   0.006  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.006  -6.676   0.001  -0.012   0.000
 -6.773   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.606   0.003   0.000  -0.012   0.005  -6.692   0.003
  0.001   0.003  -6.585   0.005   0.000   0.001   0.003  -6.672
 -0.005   0.000   0.005  -6.604   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.001  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.545   0.018  -0.069  -0.184  -0.008  -1.712  -0.013   0.046   0.007   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.018   4.620   0.070  -0.052  -0.212  -0.010  -2.686  -0.044   0.035   0.040   0.029  -0.011  -0.276  -0.004  -0.000   0.019
 -0.069   0.070   4.465   0.131  -0.040   0.049  -0.046  -2.923  -0.085   0.028   1.041  -0.174   0.004  -0.381   0.000   0.000
 -0.184  -0.052   0.131   4.574   0.013   0.022   0.035  -0.083  -2.655  -0.007   0.052  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.212  -0.040   0.013   2.551   0.005   0.028   0.026  -0.010  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.712  -0.010   0.049   0.022   0.005   2.471   0.007  -0.033   0.107  -0.004   0.005  -0.000  -0.001  -0.000   0.055   0.000
 -0.013  -2.686  -0.046   0.035   0.028   0.007   2.639   0.029  -0.023   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.044  -2.923  -0.083   0.026  -0.033   0.029   3.158   0.055  -0.018  -0.832   0.083  -0.003   0.419  -0.000   0.000
  0.007   0.035  -0.085  -2.655  -0.010   0.107  -0.023   0.055   2.618   0.005  -0.028   0.008   0.001   0.005   0.266   0.000
  0.005   0.040   0.028  -0.007  -1.716  -0.004   0.094  -0.018   0.005   2.473   0.001  -0.000   0.056   0.000  -0.001  -0.003
 -0.007   0.029   1.041   0.052  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.174  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000   0.000  -0.278   0.001   0.055   0.001  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.028   0.118   0.033   0.062  -0.117  -0.017  -0.072  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.063   0.000   0.036   0.006  -0.018  -0.035   0.000  -0.023  -0.004  -0.003  -0.001   0.001   0.002  -0.001   0.000
  0.118   0.000   0.187  -0.007   0.074  -0.079  -0.000  -0.109   0.005  -0.050   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.033   0.036  -0.007   0.098   0.028  -0.022  -0.023   0.005  -0.057  -0.019  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.062   0.006   0.074   0.028   0.112  -0.043  -0.003  -0.046  -0.017  -0.067   0.010  -0.002  -0.000  -0.003  -0.002   0.000
 -0.117  -0.018  -0.079  -0.022  -0.043   0.068   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.035  -0.000  -0.023  -0.003   0.011   0.015  -0.000   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.072   0.000  -0.109   0.005  -0.046   0.048  -0.000   0.058  -0.003   0.030  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.023   0.005  -0.057  -0.017   0.012   0.014  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.004  -0.050  -0.019  -0.067   0.029   0.002   0.030   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.002   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.016        -0.242
    CHARGE:  cpu time      0.3772: real time      0.3772
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7230: real time      2.7235
    STRESS:  cpu time      4.4826: real time      4.4832
    FORCOR:  cpu time      0.0709: real time      0.0709
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1139: real time      0.1139
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35559.77752 35479.91220-42226.30941    -0.57395    -0.10005    21.00828
  Hartree 37563.10431 37547.90482-36821.56975    -0.09816     0.03814     2.44606
  E(xc)    -562.81197  -563.18178  -568.84900    -0.00439    -0.00843     0.10170
  Local  -75335.85887-75264.85654 76717.47790     0.39919    -0.12419   -17.35251
  n-local    19.32599    19.53912    19.21226    -0.00941    -0.00670    -0.31593
  augment   623.16620   624.84334   665.82000     0.03052     0.07323    -0.26383
  Kinetic  1843.13536  1865.98697  1952.90859     0.29128     0.16126    -5.52341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.03879   -18.72921     9.81325     0.03509     0.03326     0.10036
  in kB     -55.83466   -54.92676    28.77912     0.10290     0.09755     0.29432
  external pressure =      -27.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.631E-01 0.247E-01 0.187E+04   -.109E+00 -.472E-01 -.187E+04   0.281E-01 0.146E-01 -.118E+01   0.119E-02 0.365E-02 0.187E-01
   -.586E-01 -.100E-01 0.187E+04   0.109E+00 -.412E-01 -.187E+04   -.286E-01 0.340E-01 -.118E+01   -.136E-02 -.112E-02 0.216E-01
   -.326E-01 -.488E-01 0.187E+04   0.558E-02 0.107E+00 -.187E+04   0.206E-01 -.348E-01 -.124E+01   -.423E-02 -.197E-02 0.199E-01
   0.232E-01 0.680E-02 0.187E+04   -.667E-02 -.187E-01 -.187E+04   -.789E-02 0.891E-02 -.232E+01   0.403E-02 -.500E-03 0.178E-01
   0.299E+00 0.188E+01 0.116E+03   -.309E+00 -.227E+01 -.116E+03   0.703E-02 0.389E+00 0.917E+00   -.475E-03 0.231E-02 0.738E-01
   -.555E-01 -.357E+00 0.117E+03   0.689E-01 0.341E+00 -.117E+03   -.140E-01 0.297E-01 0.988E+00   0.492E-03 0.776E-04 0.757E-01
   -.201E+01 -.999E+00 0.117E+03   0.231E+01 0.120E+01 -.117E+03   -.302E+00 -.210E+00 0.806E+00   -.208E-02 -.998E-03 0.732E-01
   0.198E+01 -.617E+00 0.117E+03   -.230E+01 0.808E+00 -.117E+03   0.309E+00 -.202E+00 0.888E+00   0.169E-02 -.132E-02 0.746E-01
   -.354E+01 0.484E+00 -.148E+04   0.373E+01 -.478E+00 0.149E+04   -.237E+00 -.159E-01 -.227E+01   -.182E-01 0.358E-02 0.391E-01
   -.139E-01 -.174E+01 -.160E+04   -.134E+00 0.164E+01 0.160E+04   0.139E+00 0.107E+00 0.678E+00   -.207E-02 0.380E-02 0.480E-01
   -.166E+01 0.115E+01 -.160E+04   0.156E+01 -.115E+01 0.160E+04   0.129E+00 -.183E-01 0.102E+01   -.787E-02 0.386E-02 0.453E-01
   0.135E+01 0.438E+00 -.161E+04   -.131E+01 -.317E+00 0.160E+04   -.486E-02 -.995E-01 0.101E+01   -.103E-01 -.418E-02 0.485E-01
   0.483E+02 -.673E+00 -.139E+04   -.874E+02 0.118E+01 0.140E+04   0.391E+02 -.502E+00 -.106E+02   -.157E-01 -.297E-02 -.750E-02
   -.761E+02 0.871E+00 -.249E+03   0.838E+02 -.962E+00 0.252E+03   -.760E+01 0.886E-01 -.293E+01   -.755E-03 -.453E-04 -.174E-02
 -----------------------------------------------------------------------------------------------
   -.315E+02 0.406E+00 0.149E+02   -.142E-13 -.108E-13 -.193E-11   0.316E+02 -.410E+00 -.154E+02   -.557E-01 0.417E-02 0.547E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.016349     -0.004204     -0.943314
      4.15779      0.80017      8.00000         0.020237     -0.018283     -0.932625
      2.77186      3.20067      8.00000        -0.010823      0.021777     -0.989857
      5.54372      3.20067      8.00000         0.012501     -0.003420     -1.575180
      5.54372      1.60033     10.26321        -0.004290      0.000580      1.156838
      2.77186      1.60033     10.26321        -0.000233      0.013784      0.982588
      6.92965      4.00083     10.26321         0.001138     -0.008389      1.131349
      4.15779      4.00083     10.26321        -0.012390     -0.011143      1.139537
      5.54308      0.00313     12.73379        -0.058958     -0.006478      0.042503
      5.53730      4.80023     12.65900        -0.010899      0.015080      0.011066
      6.91986      2.40571     12.66198         0.018926     -0.017449      0.016092
      4.15043      2.40212     12.66502         0.024987      0.017182      0.015510
      5.42423      0.00852     14.72161        -0.026335      0.002884     -0.062429
      3.57357      4.79871     15.05119         0.062490     -0.001920      0.007923
 -----------------------------------------------------------------------------------
    total drift:                                0.002050     -0.000450      0.001135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26591738 eV

  energy  without entropy=      -80.24057392  energy(sigma->0) =      -80.25324565
 d Force = 0.1120206E-03[ 0.100E-03, 0.124E-03]  d Energy = 0.1141520E-03-0.213E-05
 d Force =-0.1281689E+01[-0.128E+01,-0.128E+01]  d Ewald  =-0.1281689E+01-0.309E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0809: real time      3.0822


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000114  1 .order   -0.000112   -0.000124   -0.000100
  (g-gl).g = 0.708E-03      g.g   = 0.687E-03  gl.gl    = 0.323E-03
 g(Force)  = 0.687E-03   g(Stress)= 0.000E+00 ortho     =-0.403E-06
 gamma     =   2.18854
 trial     =   0.18068
 opt step  =   0.72271  (harmonic =   0.94210) maximal distance =0.00755590
 next E    =   -80.266126   (d E  =  -0.00032)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3523: real time      0.3524
    FEWALD:  cpu time      0.0115: real time      0.0115
    ORTHCH:  cpu time      0.3441: real time      0.3442
     LOOP+:  cpu time     31.6181: real time     31.6265


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1133
    SETDIJ:  cpu time      2.9113: real time      2.9118
     EDDAV:  cpu time      2.2872: real time      2.2879
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3373: real time      0.3373
    MIXING:  cpu time      0.1014: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time      5.7513: real time      5.7525

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1271119E-04  (-0.1553644E-01)
 number of electron     127.0000010 magnetization       1.1563935
 augmentation part       37.9330391 magnetization       0.6003849

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035016 electrons x Angstroem
 Tr[quadrupol]      -638.994408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000203 eV
 added-field ion interaction         -0.436754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84916E-02    rms(broyden)= 0.84714E-02
  rms(prec ) = 0.87199E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68570996
  Ewald energy   TEWEN  =     28817.23861530
  -Hartree energ DENC   =    -38293.24875509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99937678
  PAW double counting   =     11050.91691326   -10744.72387989
  entropy T*S    EENTRO =        -0.02539051
  eigenvalues    EBANDS =      -442.32646740
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26590475 eV

  energy without entropy =      -80.24051425  energy(sigma->0) =      -80.25320950


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1108
    SETDIJ:  cpu time      2.9118: real time      2.9122
     EDDAV:  cpu time      2.3657: real time      2.3662
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3358: real time      0.3358
    MIXING:  cpu time      0.1028: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time      5.8277: real time      5.8287

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2540009E-03  (-0.2462934E-03)
 number of electron     127.0000010 magnetization       1.1564173
 augmentation part       37.9325713 magnetization       0.6004133

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036454 electrons x Angstroem
 Tr[quadrupol]      -638.994630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71525E-02    rms(broyden)= 0.71507E-02
  rms(prec ) = 0.87454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66776684
  Ewald energy   TEWEN  =     28817.23861530
  -Hartree energ DENC   =    -38293.27402366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99941709
  PAW double counting   =     11051.11007457   -10744.91742311
  entropy T*S    EENTRO =        -0.02527061
  eigenvalues    EBANDS =      -442.28328802
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26615875 eV

  energy without entropy =      -80.24088815  energy(sigma->0) =      -80.25352345


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9080: real time      2.9087
     EDDAV:  cpu time      2.3025: real time      2.3032
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3327
    MIXING:  cpu time      0.1035: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      5.7586: real time      5.7600

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.5880964E-04  (-0.2708368E-04)
 number of electron     127.0000010 magnetization       1.1564995
 augmentation part       37.9335063 magnetization       0.6005017

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033358 electrons x Angstroem
 Tr[quadrupol]      -638.993700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000184 eV
 added-field ion interaction         -0.416066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90360E-02    rms(broyden)= 0.90358E-02
  rms(prec ) = 0.12143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  1.2653  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70641662
  Ewald energy   TEWEN  =     28817.23861530
  -Hartree energ DENC   =    -38293.20152196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99882303
  PAW double counting   =     11051.02213361   -10744.83013962
  entropy T*S    EENTRO =        -0.02553975
  eigenvalues    EBANDS =      -442.39297762
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26621756 eV

  energy without entropy =      -80.24067781  energy(sigma->0) =      -80.25344769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9070: real time      2.9076
     EDDAV:  cpu time      2.2945: real time      2.2948
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3528: real time      0.3530
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.7706: real time      5.7718

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1009583E-03  (-0.1458883E-04)
 number of electron     127.0000010 magnetization       1.1566754
 augmentation part       37.9329737 magnetization       0.6004203

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035748 electrons x Angstroem
 Tr[quadrupol]      -638.992650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000212 eV
 added-field ion interaction         -0.445884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28423E-02    rms(broyden)= 0.28422E-02
  rms(prec ) = 0.33028E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9347
  1.8557  0.7582  0.1902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67657122
  Ewald energy   TEWEN  =     28817.23861530
  -Hartree energ DENC   =    -38293.19723262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99856993
  PAW double counting   =     11050.96837904   -10744.77674558
  entropy T*S    EENTRO =        -0.02533589
  eigenvalues    EBANDS =      -442.36691086
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26611660 eV

  energy without entropy =      -80.24078072  energy(sigma->0) =      -80.25344866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1216: real time      0.1217
    SETDIJ:  cpu time      2.9061: real time      2.9067
     EDDAV:  cpu time      2.3979: real time      2.3987
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3407: real time      0.3408
    MIXING:  cpu time      0.1064: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time      5.8735: real time      5.8752

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1804365E-05  (-0.4997498E-05)
 number of electron     127.0000010 magnetization       1.1567005
 augmentation part       37.9331892 magnetization       0.6010018

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035294 electrons x Angstroem
 Tr[quadrupol]      -638.991988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000206 eV
 added-field ion interaction         -0.440218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26963E-02    rms(broyden)= 0.26963E-02
  rms(prec ) = 0.29671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9499
  2.3591  0.8901  0.1858  0.3647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68224256
  Ewald energy   TEWEN  =     28817.23861530
  -Hartree energ DENC   =    -38293.18355698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99911537
  PAW double counting   =     11050.92348786   -10744.73296830
  entropy T*S    EENTRO =        -0.02538456
  eigenvalues    EBANDS =      -442.38563888
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26611480 eV

  energy without entropy =      -80.24073024  energy(sigma->0) =      -80.25342252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1151: real time      0.1152
    SETDIJ:  cpu time      2.9184: real time      2.9189
     EDDAV:  cpu time      2.3910: real time      2.3915
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3453: real time      0.3453
    MIXING:  cpu time      0.1079: real time      0.1079
    --------------------------------------------
      LOOP:  cpu time      5.8785: real time      5.8796

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2292130E-05  (-0.1309040E-05)
 number of electron     127.0000010 magnetization       1.1567360
 augmentation part       37.9331942 magnetization       0.6006287

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035486 electrons x Angstroem
 Tr[quadrupol]      -638.991072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000209 eV
 added-field ion interaction         -0.442606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79125E-03    rms(broyden)= 0.79118E-03
  rms(prec ) = 0.85266E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8719
  2.3714  0.8747  0.1863  0.5546  0.3725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67985164
  Ewald energy   TEWEN  =     28817.23861530
  -Hartree energ DENC   =    -38293.16469137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99922797
  PAW double counting   =     11050.91840142   -10744.72810911
  entropy T*S    EENTRO =        -0.02538373
  eigenvalues    EBANDS =      -442.40199747
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26611251 eV

  energy without entropy =      -80.24072878  energy(sigma->0) =      -80.25342064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1132
    SETDIJ:  cpu time      2.9074: real time      2.9078
     EDDAV:  cpu time      1.8619: real time      1.8622
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8830: real time      4.8839

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1678418E-06  (-0.1041909E-06)
 number of electron     127.0000010 magnetization       1.1567360
 augmentation part       37.9331942 magnetization       0.6006287

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035470 electrons x Angstroem
 Tr[quadrupol]      -638.991225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000208 eV
 added-field ion interaction         -0.442406 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68005230
  Ewald energy   TEWEN  =     28817.23861530
  -Hartree energ DENC   =    -38293.16905942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99905333
  PAW double counting   =     11050.93309895   -10744.74271692
  entropy T*S    EENTRO =        -0.02537291
  eigenvalues    EBANDS =      -442.39775615
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26611268 eV

  energy without entropy =      -80.24073977  energy(sigma->0) =      -80.25342622


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7403       2 -73.7431       3 -73.7454       4 -73.7686       5 -74.1228
       6 -73.9441       7 -74.1198       8 -74.1167       9 -74.6331      10 -73.6364
      11 -73.6333      12 -73.6258      13 -75.1972      14 -38.9634
 
 
 
 E-fermi :   0.0673     XC(G=0):  -5.6213     alpha+bet : -5.6946

 val. band max:        0.0448726183   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0684119366   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0235393182
 Fermi energy:         0.0673470738

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8391      1.00000
      2      -9.1765      1.00000
      3      -7.5884      1.00000
      4      -7.0757      1.00000
      5      -6.7967      1.00000
      6      -6.5928      1.00000
      7      -6.5781      1.00000
      8      -6.4946      1.00000
      9      -6.3580      1.00000
     10      -6.3551      1.00000
     11      -6.2993      1.00000
     12      -5.9171      1.00000
     13      -5.9130      1.00000
     14      -5.8485      1.00000
     15      -5.7767      1.00000
     16      -5.7622      1.00000
     17      -5.6776      1.00000
     18      -4.6517      1.00000
     19      -4.5420      1.00000
     20      -4.1358      1.00000
     21      -4.0050      1.00000
     22      -3.9680      1.00000
     23      -3.9045      1.00000
     24      -3.7677      1.00000
     25      -3.6390      1.00000
     26      -3.6382      1.00000
     27      -3.5264      1.00000
     28      -3.3244      1.00000
     29      -3.3198      1.00000
     30      -3.1974      1.00000
     31      -3.1955      1.00000
     32      -2.9829      1.00000
     33      -2.9291      1.00000
     34      -2.8657      1.00000
     35      -2.8523      1.00000
     36      -2.4194      1.00000
     37      -2.2647      1.00000
     38      -2.2228      1.00000
     39      -1.9152      1.00000
     40      -1.5550      1.00000
     41      -1.4486      1.00000
     42      -1.4114      1.00000
     43      -1.4043      1.00000
     44      -1.3616      1.00000
     45      -1.3448      1.00000
     46      -1.3106      1.00000
     47      -0.9351      1.00000
     48      -0.7722      1.00000
     49      -0.6887      1.00000
     50      -0.6225      1.00000
     51      -0.3737      1.00000
     52      -0.3385      1.00000
     53      -0.2625      1.00000
     54      -0.2047      1.00000
     55      -0.2005      1.00000
     56      -0.1142      1.00000
     57      -0.1076      1.00000
     58       0.0379      0.79730
     59       0.0684      0.48799
     60       0.0699      0.47119
     61       0.2079      0.00003
     62       0.2572      0.00000
     63       0.2604      0.00000
     64       0.3840      0.00000
     65       0.3843      0.00000
     66       0.3849      0.00000
     67       0.4705      0.00000
     68       0.9791      0.00000
     69       1.1410      0.00000
     70       1.2729      0.00000
     71       1.6144      0.00000
     72       2.7179      0.00000
     73       2.7467      0.00000
     74       2.7770      0.00000
     75       2.7843      0.00000
     76       2.8124      0.00000
     77       2.8498      0.00000
     78       5.2488      0.00000
     79       5.6456      0.00000
     80       5.8511      0.00000
     81       5.8763      0.00000
     82       5.9420      0.00000
     83       6.0671      0.00000
     84       6.1007      0.00000
     85       6.3952      0.00000
     86       6.4415      0.00000
     87       6.8003      0.00000
     88       6.8581      0.00000
     89       7.7405      0.00000
     90       7.9545      0.00000
     91       8.5339      0.00000
     92       9.1835      0.00000
     93       9.4391      0.00000
     94       9.8319      0.00000
     95      10.1614      0.00000
     96      10.6216      0.00000
     97      10.7884      0.00000
     98      10.9118      0.00000
     99      11.0228      0.00000
    100      11.0379      0.00000
    101      11.0864      0.00000
    102      11.1414      0.00000
    103      11.2376      0.00000
    104      11.5396      0.00000
    105      11.9660      0.00000
    106      12.0321      0.00000
    107      12.1004      0.00000
    108      12.2229      0.00000
    109      12.4159      0.00000
    110      12.4636      0.00000
    111      12.5356      0.00000
    112      12.7214      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8376      1.00000
      2      -7.4213      1.00000
      3      -7.3261      1.00000
      4      -6.6769      1.00000
      5      -6.0847      1.00000
      6      -6.0218      1.00000
      7      -5.7175      1.00000
      8      -5.6520      1.00000
      9      -5.5333      1.00000
     10      -5.5254      1.00000
     11      -5.3728      1.00000
     12      -5.3380      1.00000
     13      -5.0551      1.00000
     14      -5.0163      1.00000
     15      -4.8169      1.00000
     16      -4.7200      1.00000
     17      -4.6468      1.00000
     18      -4.6301      1.00000
     19      -4.3962      1.00000
     20      -4.3064      1.00000
     21      -4.2300      1.00000
     22      -4.1823      1.00000
     23      -4.1517      1.00000
     24      -4.1157      1.00000
     25      -3.9507      1.00000
     26      -3.7158      1.00000
     27      -3.6176      1.00000
     28      -3.5951      1.00000
     29      -3.5013      1.00000
     30      -3.3773      1.00000
     31      -3.3400      1.00000
     32      -3.3074      1.00000
     33      -3.1909      1.00000
     34      -3.0578      1.00000
     35      -3.0279      1.00000
     36      -2.9788      1.00000
     37      -2.9483      1.00000
     38      -2.9195      1.00000
     39      -2.8354      1.00000
     40      -2.6619      1.00000
     41      -2.6337      1.00000
     42      -2.5355      1.00000
     43      -2.4328      1.00000
     44      -2.1863      1.00000
     45      -2.1642      1.00000
     46      -2.0823      1.00000
     47      -1.8575      1.00000
     48      -1.8423      1.00000
     49      -1.7567      1.00000
     50      -1.7390      1.00000
     51      -1.6369      1.00000
     52      -1.5912      1.00000
     53      -1.5513      1.00000
     54      -1.4662      1.00000
     55      -1.4498      1.00000
     56      -1.2990      1.00000
     57      -0.9196      1.00000
     58      -0.8817      1.00000
     59      -0.8306      1.00000
     60      -0.7407      1.00000
     61      -0.5393      1.00000
     62      -0.4712      1.00000
     63      -0.2160      1.00000
     64      -0.1352      1.00000
     65      -0.0459      0.99932
     66       0.0352      0.81873
     67       0.1169      0.08069
     68       0.4775      0.00000
     69       1.5081      0.00000
     70       2.0384      0.00000
     71       2.1241      0.00000
     72       2.1827      0.00000
     73       3.0103      0.00000
     74       3.0162      0.00000
     75       4.5516      0.00000
     76       4.6919      0.00000
     77       4.8229      0.00000
     78       5.4470      0.00000
     79       6.3826      0.00000
     80       6.8298      0.00000
     81       7.2645      0.00000
     82       7.4115      0.00000
     83       7.4889      0.00000
     84       7.5841      0.00000
     85       7.7795      0.00000
     86       7.8623      0.00000
     87       7.9775      0.00000
     88       8.0041      0.00000
     89       8.2868      0.00000
     90       8.5803      0.00000
     91       9.1721      0.00000
     92       9.4142      0.00000
     93       9.4718      0.00000
     94       9.6177      0.00000
     95       9.7044      0.00000
     96       9.8529      0.00000
     97       9.9840      0.00000
     98      10.0711      0.00000
     99      10.5041      0.00000
    100      10.6237      0.00000
    101      10.9209      0.00000
    102      11.0461      0.00000
    103      11.4413      0.00000
    104      11.5407      0.00000
    105      11.8570      0.00000
    106      12.1030      0.00000
    107      12.2463      0.00000
    108      12.5131      0.00000
    109      12.5649      0.00000
    110      12.6908      0.00000
    111      12.7707      0.00000
    112      12.8517      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8376      1.00000
      2      -7.4219      1.00000
      3      -7.3318      1.00000
      4      -6.6587      1.00000
      5      -6.0748      1.00000
      6      -6.0573      1.00000
      7      -5.6916      1.00000
      8      -5.6243      1.00000
      9      -5.5310      1.00000
     10      -5.5121      1.00000
     11      -5.3771      1.00000
     12      -5.3290      1.00000
     13      -5.0647      1.00000
     14      -5.0162      1.00000
     15      -4.9091      1.00000
     16      -4.7408      1.00000
     17      -4.6461      1.00000
     18      -4.6152      1.00000
     19      -4.4331      1.00000
     20      -4.3236      1.00000
     21      -4.2155      1.00000
     22      -4.1803      1.00000
     23      -4.1382      1.00000
     24      -4.1007      1.00000
     25      -3.8689      1.00000
     26      -3.7153      1.00000
     27      -3.6298      1.00000
     28      -3.5915      1.00000
     29      -3.4827      1.00000
     30      -3.3752      1.00000
     31      -3.3542      1.00000
     32      -3.3128      1.00000
     33      -3.1925      1.00000
     34      -3.0557      1.00000
     35      -3.0220      1.00000
     36      -2.9853      1.00000
     37      -2.9498      1.00000
     38      -2.9102      1.00000
     39      -2.8128      1.00000
     40      -2.6696      1.00000
     41      -2.6304      1.00000
     42      -2.5364      1.00000
     43      -2.5186      1.00000
     44      -2.1832      1.00000
     45      -2.1650      1.00000
     46      -2.0686      1.00000
     47      -1.8580      1.00000
     48      -1.8401      1.00000
     49      -1.7489      1.00000
     50      -1.7378      1.00000
     51      -1.6381      1.00000
     52      -1.5993      1.00000
     53      -1.5311      1.00000
     54      -1.4679      1.00000
     55      -1.4645      1.00000
     56      -1.2965      1.00000
     57      -0.9216      1.00000
     58      -0.8685      1.00000
     59      -0.8279      1.00000
     60      -0.7428      1.00000
     61      -0.5373      1.00000
     62      -0.4614      1.00000
     63      -0.2217      1.00000
     64      -0.1430      1.00000
     65      -0.0493      0.99952
     66       0.0338      0.82845
     67       0.1282      0.04257
     68       0.4791      0.00000
     69       1.5105      0.00000
     70       2.0386      0.00000
     71       2.1237      0.00000
     72       2.1810      0.00000
     73       3.0085      0.00000
     74       3.0176      0.00000
     75       4.5199      0.00000
     76       4.7150      0.00000
     77       4.8201      0.00000
     78       5.4715      0.00000
     79       6.3940      0.00000
     80       6.8272      0.00000
     81       7.2683      0.00000
     82       7.4358      0.00000
     83       7.4946      0.00000
     84       7.5837      0.00000
     85       7.7669      0.00000
     86       7.8902      0.00000
     87       7.9738      0.00000
     88       7.9917      0.00000
     89       8.3102      0.00000
     90       8.5236      0.00000
     91       9.1219      0.00000
     92       9.3804      0.00000
     93       9.5179      0.00000
     94       9.6363      0.00000
     95       9.6982      0.00000
     96       9.8835      0.00000
     97       9.9937      0.00000
     98      10.0206      0.00000
     99      10.4656      0.00000
    100      10.6195      0.00000
    101      10.9355      0.00000
    102      11.0196      0.00000
    103      11.3541      0.00000
    104      11.6089      0.00000
    105      11.9147      0.00000
    106      12.1367      0.00000
    107      12.2928      0.00000
    108      12.4783      0.00000
    109      12.6670      0.00000
    110      12.7002      0.00000
    111      12.7368      0.00000
    112      12.8330      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8379      1.00000
      2      -7.4228      1.00000
      3      -7.3254      1.00000
      4      -6.6596      1.00000
      5      -6.0866      1.00000
      6      -6.0527      1.00000
      7      -5.7050      1.00000
      8      -5.6421      1.00000
      9      -5.5318      1.00000
     10      -5.5133      1.00000
     11      -5.3867      1.00000
     12      -5.3023      1.00000
     13      -5.0566      1.00000
     14      -5.0113      1.00000
     15      -4.8629      1.00000
     16      -4.7446      1.00000
     17      -4.6506      1.00000
     18      -4.6091      1.00000
     19      -4.4208      1.00000
     20      -4.2731      1.00000
     21      -4.2394      1.00000
     22      -4.1807      1.00000
     23      -4.1310      1.00000
     24      -4.0365      1.00000
     25      -3.9582      1.00000
     26      -3.7917      1.00000
     27      -3.6047      1.00000
     28      -3.5724      1.00000
     29      -3.4806      1.00000
     30      -3.3761      1.00000
     31      -3.3460      1.00000
     32      -3.3086      1.00000
     33      -3.1853      1.00000
     34      -3.0530      1.00000
     35      -3.0300      1.00000
     36      -3.0006      1.00000
     37      -2.9502      1.00000
     38      -2.9189      1.00000
     39      -2.8039      1.00000
     40      -2.6730      1.00000
     41      -2.6566      1.00000
     42      -2.5665      1.00000
     43      -2.5326      1.00000
     44      -2.2197      1.00000
     45      -2.1736      1.00000
     46      -2.1498      1.00000
     47      -1.8567      1.00000
     48      -1.8261      1.00000
     49      -1.7595      1.00000
     50      -1.7370      1.00000
     51      -1.6322      1.00000
     52      -1.5923      1.00000
     53      -1.4657      1.00000
     54      -1.4645      1.00000
     55      -1.4236      1.00000
     56      -1.0614      1.00000
     57      -1.0449      1.00000
     58      -0.9028      1.00000
     59      -0.8492      1.00000
     60      -0.8224      1.00000
     61      -0.5092      1.00000
     62      -0.3739      1.00000
     63      -0.2189      1.00000
     64      -0.1793      1.00000
     65      -0.0490      0.99950
     66       0.0449      0.73751
     67       0.1252      0.05076
     68       0.4754      0.00000
     69       1.5472      0.00000
     70       2.0294      0.00000
     71       2.1127      0.00000
     72       2.1403      0.00000
     73       2.9777      0.00000
     74       3.0255      0.00000
     75       4.5248      0.00000
     76       4.6417      0.00000
     77       4.8236      0.00000
     78       5.4383      0.00000
     79       6.4567      0.00000
     80       6.7468      0.00000
     81       7.3934      0.00000
     82       7.4288      0.00000
     83       7.4577      0.00000
     84       7.4897      0.00000
     85       7.7103      0.00000
     86       7.8817      0.00000
     87       7.9835      0.00000
     88       8.0103      0.00000
     89       8.3080      0.00000
     90       8.6653      0.00000
     91       9.1519      0.00000
     92       9.3584      0.00000
     93       9.5507      0.00000
     94       9.6863      0.00000
     95       9.7714      0.00000
     96       9.7875      0.00000
     97       9.9749      0.00000
     98      10.2124      0.00000
     99      10.4905      0.00000
    100      10.6767      0.00000
    101      10.9771      0.00000
    102      11.1269      0.00000
    103      11.4446      0.00000
    104      11.6699      0.00000
    105      11.8708      0.00000
    106      12.0771      0.00000
    107      12.3743      0.00000
    108      12.4101      0.00000
    109      12.5866      0.00000
    110      12.6798      0.00000
    111      12.7973      0.00000
    112      12.8555      0.00000
 Fermi energy:         0.0673470738

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8264      1.00000
      2      -9.1600      1.00000
      3      -7.5812      1.00000
      4      -7.0300      1.00000
      5      -6.7630      1.00000
      6      -6.5102      1.00000
      7      -6.4872      1.00000
      8      -6.4282      1.00000
      9      -6.3249      1.00000
     10      -6.3223      1.00000
     11      -6.2623      1.00000
     12      -5.8990      1.00000
     13      -5.8954      1.00000
     14      -5.8307      1.00000
     15      -5.7194      1.00000
     16      -5.7040      1.00000
     17      -5.6196      1.00000
     18      -4.6276      1.00000
     19      -4.5214      1.00000
     20      -4.1112      1.00000
     21      -3.9549      1.00000
     22      -3.9050      1.00000
     23      -3.8362      1.00000
     24      -3.6921      1.00000
     25      -3.5153      1.00000
     26      -3.5137      1.00000
     27      -3.4636      1.00000
     28      -3.2709      1.00000
     29      -3.2643      1.00000
     30      -3.1710      1.00000
     31      -3.1690      1.00000
     32      -2.9576      1.00000
     33      -2.8614      1.00000
     34      -2.7980      1.00000
     35      -2.7943      1.00000
     36      -2.3836      1.00000
     37      -2.2413      1.00000
     38      -2.1974      1.00000
     39      -1.8450      1.00000
     40      -1.5231      1.00000
     41      -1.4017      1.00000
     42      -1.3407      1.00000
     43      -1.3332      1.00000
     44      -1.3228      1.00000
     45      -1.2817      1.00000
     46      -1.2369      1.00000
     47      -0.8911      1.00000
     48      -0.7407      1.00000
     49      -0.6592      1.00000
     50      -0.5760      1.00000
     51      -0.3045      1.00000
     52      -0.2729      1.00000
     53      -0.2075      1.00000
     54      -0.1555      1.00000
     55      -0.1510      1.00000
     56      -0.0487      0.99949
     57      -0.0416      0.99897
     58       0.1967      0.00013
     59       0.2085      0.00003
     60       0.2116      0.00002
     61       0.2573      0.00000
     62       0.2929      0.00000
     63       0.2966      0.00000
     64       0.4278      0.00000
     65       0.4655      0.00000
     66       0.4683      0.00000
     67       0.4939      0.00000
     68       0.9969      0.00000
     69       1.1484      0.00000
     70       1.2831      0.00000
     71       1.6306      0.00000
     72       2.7504      0.00000
     73       2.7925      0.00000
     74       2.8109      0.00000
     75       2.8285      0.00000
     76       2.8691      0.00000
     77       2.8912      0.00000
     78       5.2908      0.00000
     79       5.6789      0.00000
     80       5.8760      0.00000
     81       5.9053      0.00000
     82       6.0026      0.00000
     83       6.0957      0.00000
     84       6.1257      0.00000
     85       6.4787      0.00000
     86       6.5219      0.00000
     87       6.8549      0.00000
     88       6.9096      0.00000
     89       7.7795      0.00000
     90       8.0213      0.00000
     91       8.5954      0.00000
     92       9.1999      0.00000
     93       9.4517      0.00000
     94       9.8492      0.00000
     95      10.1902      0.00000
     96      10.6431      0.00000
     97      10.8191      0.00000
     98      10.9485      0.00000
     99      11.0436      0.00000
    100      11.0527      0.00000
    101      11.1037      0.00000
    102      11.1529      0.00000
    103      11.2852      0.00000
    104      11.5554      0.00000
    105      12.0113      0.00000
    106      12.0908      0.00000
    107      12.1572      0.00000
    108      12.2996      0.00000
    109      12.4893      0.00000
    110      12.5405      0.00000
    111      12.6246      0.00000
    112      12.8179      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8250      1.00000
      2      -7.4014      1.00000
      3      -7.3034      1.00000
      4      -6.6652      1.00000
      5      -6.0643      1.00000
      6      -5.9969      1.00000
      7      -5.6675      1.00000
      8      -5.5844      1.00000
      9      -5.4957      1.00000
     10      -5.4793      1.00000
     11      -5.3272      1.00000
     12      -5.2912      1.00000
     13      -4.9691      1.00000
     14      -4.9106      1.00000
     15      -4.7616      1.00000
     16      -4.6760      1.00000
     17      -4.6071      1.00000
     18      -4.5917      1.00000
     19      -4.3604      1.00000
     20      -4.2771      1.00000
     21      -4.1575      1.00000
     22      -4.1209      1.00000
     23      -4.0893      1.00000
     24      -4.0636      1.00000
     25      -3.8845      1.00000
     26      -3.6631      1.00000
     27      -3.5861      1.00000
     28      -3.5469      1.00000
     29      -3.4613      1.00000
     30      -3.3283      1.00000
     31      -3.3090      1.00000
     32      -3.2564      1.00000
     33      -3.1633      1.00000
     34      -3.0158      1.00000
     35      -2.9925      1.00000
     36      -2.9362      1.00000
     37      -2.9114      1.00000
     38      -2.8836      1.00000
     39      -2.7869      1.00000
     40      -2.6174      1.00000
     41      -2.5655      1.00000
     42      -2.4553      1.00000
     43      -2.4024      1.00000
     44      -2.1040      1.00000
     45      -2.0546      1.00000
     46      -2.0015      1.00000
     47      -1.8177      1.00000
     48      -1.7931      1.00000
     49      -1.7214      1.00000
     50      -1.6827      1.00000
     51      -1.5983      1.00000
     52      -1.5356      1.00000
     53      -1.5169      1.00000
     54      -1.4151      1.00000
     55      -1.3853      1.00000
     56      -1.2373      1.00000
     57      -0.8614      1.00000
     58      -0.7932      1.00000
     59      -0.7830      1.00000
     60      -0.6805      1.00000
     61      -0.4923      1.00000
     62      -0.4086      1.00000
     63      -0.1622      1.00000
     64      -0.0798      0.99998
     65       0.0262      0.87793
     66       0.1599      0.00443
     67       0.2097      0.00003
     68       0.5323      0.00000
     69       1.5584      0.00000
     70       2.1125      0.00000
     71       2.1882      0.00000
     72       2.2346      0.00000
     73       3.0354      0.00000
     74       3.0521      0.00000
     75       4.5739      0.00000
     76       4.7236      0.00000
     77       4.8606      0.00000
     78       5.4820      0.00000
     79       6.4018      0.00000
     80       6.8725      0.00000
     81       7.3137      0.00000
     82       7.4510      0.00000
     83       7.5235      0.00000
     84       7.6142      0.00000
     85       7.8635      0.00000
     86       7.9773      0.00000
     87       8.0066      0.00000
     88       8.0394      0.00000
     89       8.3163      0.00000
     90       8.6189      0.00000
     91       9.2109      0.00000
     92       9.4593      0.00000
     93       9.4978      0.00000
     94       9.6710      0.00000
     95       9.7423      0.00000
     96       9.9020      0.00000
     97      10.0389      0.00000
     98      10.1111      0.00000
     99      10.5275      0.00000
    100      10.6822      0.00000
    101      11.0235      0.00000
    102      11.1548      0.00000
    103      11.4747      0.00000
    104      11.5730      0.00000
    105      11.9076      0.00000
    106      12.1456      0.00000
    107      12.2917      0.00000
    108      12.5595      0.00000
    109      12.6118      0.00000
    110      12.7421      0.00000
    111      12.8218      0.00000
    112      12.8872      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8250      1.00000
      2      -7.4020      1.00000
      3      -7.3094      1.00000
      4      -6.6473      1.00000
      5      -6.0548      1.00000
      6      -6.0313      1.00000
      7      -5.6379      1.00000
      8      -5.5625      1.00000
      9      -5.4926      1.00000
     10      -5.4665      1.00000
     11      -5.3314      1.00000
     12      -5.2823      1.00000
     13      -4.9850      1.00000
     14      -4.9098      1.00000
     15      -4.8505      1.00000
     16      -4.6978      1.00000
     17      -4.6084      1.00000
     18      -4.5768      1.00000
     19      -4.3798      1.00000
     20      -4.2943      1.00000
     21      -4.1414      1.00000
     22      -4.1218      1.00000
     23      -4.1068      1.00000
     24      -4.0172      1.00000
     25      -3.8091      1.00000
     26      -3.6683      1.00000
     27      -3.6036      1.00000
     28      -3.5370      1.00000
     29      -3.4457      1.00000
     30      -3.3268      1.00000
     31      -3.3195      1.00000
     32      -3.2573      1.00000
     33      -3.1660      1.00000
     34      -3.0143      1.00000
     35      -2.9868      1.00000
     36      -2.9430      1.00000
     37      -2.9124      1.00000
     38      -2.8739      1.00000
     39      -2.7633      1.00000
     40      -2.6235      1.00000
     41      -2.5672      1.00000
     42      -2.4873      1.00000
     43      -2.4568      1.00000
     44      -2.0952      1.00000
     45      -2.0542      1.00000
     46      -1.9929      1.00000
     47      -1.8121      1.00000
     48      -1.7948      1.00000
     49      -1.7186      1.00000
     50      -1.6770      1.00000
     51      -1.6000      1.00000
     52      -1.5438      1.00000
     53      -1.4973      1.00000
     54      -1.4171      1.00000
     55      -1.3978      1.00000
     56      -1.2346      1.00000
     57      -0.8637      1.00000
     58      -0.7822      1.00000
     59      -0.7774      1.00000
     60      -0.6832      1.00000
     61      -0.4894      1.00000
     62      -0.3995      1.00000
     63      -0.1700      1.00000
     64      -0.0856      0.99999
     65       0.0214      0.90298
     66       0.1603      0.00427
     67       0.2180      0.00001
     68       0.5330      0.00000
     69       1.5616      0.00000
     70       2.1123      0.00000
     71       2.1862      0.00000
     72       2.2334      0.00000
     73       3.0312      0.00000
     74       3.0552      0.00000
     75       4.5434      0.00000
     76       4.7474      0.00000
     77       4.8571      0.00000
     78       5.5040      0.00000
     79       6.4165      0.00000
     80       6.8678      0.00000
     81       7.3168      0.00000
     82       7.4750      0.00000
     83       7.5295      0.00000
     84       7.6167      0.00000
     85       7.8560      0.00000
     86       7.9997      0.00000
     87       8.0057      0.00000
     88       8.0262      0.00000
     89       8.3379      0.00000
     90       8.5577      0.00000
     91       9.1551      0.00000
     92       9.4280      0.00000
     93       9.5545      0.00000
     94       9.6824      0.00000
     95       9.7472      0.00000
     96       9.9302      0.00000
     97      10.0437      0.00000
     98      10.0599      0.00000
     99      10.4932      0.00000
    100      10.6669      0.00000
    101      11.0274      0.00000
    102      11.1403      0.00000
    103      11.4011      0.00000
    104      11.6461      0.00000
    105      11.9509      0.00000
    106      12.1793      0.00000
    107      12.3349      0.00000
    108      12.5231      0.00000
    109      12.7206      0.00000
    110      12.7486      0.00000
    111      12.7919      0.00000
    112      12.8648      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8252      1.00000
      2      -7.4030      1.00000
      3      -7.3033      1.00000
      4      -6.6477      1.00000
      5      -6.0678      1.00000
      6      -6.0274      1.00000
      7      -5.6550      1.00000
      8      -5.5786      1.00000
      9      -5.4908      1.00000
     10      -5.4697      1.00000
     11      -5.3413      1.00000
     12      -5.2553      1.00000
     13      -4.9703      1.00000
     14      -4.9059      1.00000
     15      -4.8064      1.00000
     16      -4.7026      1.00000
     17      -4.6098      1.00000
     18      -4.5715      1.00000
     19      -4.3771      1.00000
     20      -4.2222      1.00000
     21      -4.1827      1.00000
     22      -4.1133      1.00000
     23      -4.0929      1.00000
     24      -3.9690      1.00000
     25      -3.9063      1.00000
     26      -3.7345      1.00000
     27      -3.5768      1.00000
     28      -3.5162      1.00000
     29      -3.4463      1.00000
     30      -3.3242      1.00000
     31      -3.3170      1.00000
     32      -3.2546      1.00000
     33      -3.1586      1.00000
     34      -3.0102      1.00000
     35      -2.9908      1.00000
     36      -2.9584      1.00000
     37      -2.9130      1.00000
     38      -2.8834      1.00000
     39      -2.7542      1.00000
     40      -2.6371      1.00000
     41      -2.6092      1.00000
     42      -2.5165      1.00000
     43      -2.4524      1.00000
     44      -2.1609      1.00000
     45      -2.0701      1.00000
     46      -2.0242      1.00000
     47      -1.8046      1.00000
     48      -1.7914      1.00000
     49      -1.7105      1.00000
     50      -1.6911      1.00000
     51      -1.5953      1.00000
     52      -1.5357      1.00000
     53      -1.4124      1.00000
     54      -1.4050      1.00000
     55      -1.3848      1.00000
     56      -0.9974      1.00000
     57      -0.9833      1.00000
     58      -0.8378      1.00000
     59      -0.7738      1.00000
     60      -0.7684      1.00000
     61      -0.4564      1.00000
     62      -0.3242      1.00000
     63      -0.1640      1.00000
     64      -0.1202      1.00000
     65       0.0230      0.89512
     66       0.1643      0.00306
     67       0.2164      0.00001
     68       0.5295      0.00000
     69       1.5969      0.00000
     70       2.0915      0.00000
     71       2.1764      0.00000
     72       2.2000      0.00000
     73       2.9996      0.00000
     74       3.0634      0.00000
     75       4.5523      0.00000
     76       4.6655      0.00000
     77       4.8618      0.00000
     78       5.4744      0.00000
     79       6.4816      0.00000
     80       6.7814      0.00000
     81       7.4403      0.00000
     82       7.4651      0.00000
     83       7.4964      0.00000
     84       7.5269      0.00000
     85       7.8012      0.00000
     86       7.9989      0.00000
     87       8.0102      0.00000
     88       8.0360      0.00000
     89       8.3358      0.00000
     90       8.7040      0.00000
     91       9.1996      0.00000
     92       9.3994      0.00000
     93       9.5847      0.00000
     94       9.7447      0.00000
     95       9.7996      0.00000
     96       9.8531      0.00000
     97      10.0197      0.00000
     98      10.2463      0.00000
     99      10.5254      0.00000
    100      10.7158      0.00000
    101      11.1020      0.00000
    102      11.2401      0.00000
    103      11.4656      0.00000
    104      11.6994      0.00000
    105      11.9151      0.00000
    106      12.1224      0.00000
    107      12.4082      0.00000
    108      12.4629      0.00000
    109      12.6245      0.00000
    110      12.7343      0.00000
    111      12.8544      0.00000
    112      12.8843      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.004  -0.007  -0.001  -6.791   0.005  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.005  -6.620   0.003
 -0.004   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.693  -0.001  -0.012  -0.003
 -6.791   0.005  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.005  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.006   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.006  -6.503   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.005  -6.502   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.604   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.546   0.017  -0.069  -0.184  -0.008  -1.713  -0.012   0.046   0.007   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.017   4.620   0.070  -0.053  -0.212  -0.010  -2.686  -0.044   0.035   0.040   0.029  -0.011  -0.276  -0.004  -0.000   0.019
 -0.069   0.070   4.466   0.129  -0.039   0.049  -0.045  -2.923  -0.084   0.027   1.041  -0.174   0.004  -0.381   0.000   0.000
 -0.184  -0.053   0.129   4.574   0.013   0.022   0.035  -0.082  -2.655  -0.007   0.052  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.212  -0.039   0.013   2.551   0.005   0.028   0.026  -0.010  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.713  -0.010   0.049   0.022   0.005   2.472   0.007  -0.033   0.107  -0.003   0.005  -0.000  -0.001  -0.000   0.055   0.000
 -0.012  -2.686  -0.045   0.035   0.028   0.007   2.639   0.029  -0.024   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.044  -2.923  -0.082   0.026  -0.033   0.029   3.159   0.054  -0.018  -0.832   0.083  -0.003   0.419  -0.000   0.000
  0.007   0.035  -0.084  -2.655  -0.010   0.107  -0.024   0.054   2.618   0.005  -0.028   0.008   0.001   0.005   0.266   0.000
  0.005   0.040   0.027  -0.007  -1.716  -0.003   0.094  -0.018   0.005   2.474   0.001  -0.000   0.056   0.000  -0.001  -0.003
 -0.007   0.029   1.041   0.052  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.174  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.001   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000   0.000  -0.278   0.001   0.055   0.001  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.185   0.027   0.118   0.033   0.063  -0.117  -0.017  -0.073  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.064   0.001   0.036   0.007  -0.018  -0.035  -0.000  -0.023  -0.004  -0.003  -0.001   0.001   0.002  -0.001   0.000
  0.118   0.001   0.187  -0.007   0.075  -0.079  -0.001  -0.109   0.004  -0.050   0.022   0.001  -0.002  -0.010  -0.004   0.000
  0.033   0.036  -0.007   0.098   0.028  -0.022  -0.023   0.004  -0.057  -0.019  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.007   0.075   0.028   0.112  -0.043  -0.004  -0.046  -0.017  -0.068   0.010  -0.003  -0.000  -0.003  -0.002   0.000
 -0.117  -0.018  -0.079  -0.022  -0.043   0.068   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.035  -0.001  -0.023  -0.004   0.011   0.015   0.000   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073  -0.000  -0.109   0.004  -0.046   0.048   0.000   0.058  -0.003   0.030  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.023   0.004  -0.057  -0.017   0.012   0.014  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.004  -0.050  -0.019  -0.068   0.029   0.002   0.030   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.003   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.001  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.153        -0.147
    CHARGE:  cpu time      0.4125: real time      0.4127
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7245: real time      2.7249
    STRESS:  cpu time      4.4553: real time      4.4558
    FORCOR:  cpu time      0.0612: real time      0.0612
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35563.79538 35484.01711-42230.58745    -0.47934    -0.20910    21.67359
  Hartree 37566.96646 37551.76043-36825.55927    -0.06284    -0.01331     2.79666
  E(xc)    -562.80844  -563.17846  -568.84662    -0.00312    -0.00893     0.10445
  Local  -75343.77749-75272.80011 76725.71237     0.28784     0.02010   -18.31929
  n-local    19.35860    19.55847    19.25933    -0.00081    -0.00664    -0.30575
  augment   623.16643   624.83965   665.81543     0.01398     0.07769    -0.29517
  Kinetic  1843.08031  1865.96205  1952.91517     0.27307     0.17573    -5.59760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.09609   -18.71819     9.83163     0.02879     0.03554     0.05690
  in kB     -56.00271   -54.89444    28.83300     0.08443     0.10423     0.16686
  external pressure =      -27.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.646E-01 0.315E-01 0.187E+04   -.107E+00 -.492E-01 -.187E+04   0.275E-01 0.147E-01 -.118E+01   -.495E-03 -.124E-02 -.112E-01
   -.579E-01 -.133E-01 0.187E+04   0.108E+00 -.394E-01 -.187E+04   -.291E-01 0.341E-01 -.118E+01   0.457E-03 -.818E-04 -.128E-01
   -.401E-01 -.513E-01 0.187E+04   0.888E-02 0.107E+00 -.187E+04   0.199E-01 -.345E-01 -.125E+01   0.101E-02 0.932E-03 -.116E-01
   0.343E-01 0.459E-02 0.187E+04   -.101E-01 -.178E-01 -.187E+04   -.922E-02 0.921E-02 -.232E+01   -.954E-03 0.377E-03 -.111E-01
   0.267E+00 0.183E+01 0.117E+03   -.278E+00 -.222E+01 -.116E+03   0.553E-02 0.390E+00 0.915E+00   -.110E-03 -.359E-03 -.250E-01
   0.244E-01 -.370E+00 0.117E+03   -.107E-01 0.354E+00 -.117E+03   -.151E-01 0.303E-01 0.986E+00   -.255E-04 -.537E-04 -.253E-01
   -.196E+01 -.949E+00 0.117E+03   0.227E+01 0.115E+01 -.117E+03   -.306E+00 -.212E+00 0.801E+00   0.227E-03 0.239E-03 -.252E-01
   0.197E+01 -.621E+00 0.117E+03   -.228E+01 0.809E+00 -.117E+03   0.305E+00 -.200E+00 0.890E+00   -.315E-03 0.190E-03 -.239E-01
   -.371E+01 0.634E+00 -.148E+04   0.387E+01 -.621E+00 0.149E+04   -.219E+00 -.199E-01 -.227E+01   0.155E-01 -.341E-02 -.456E-02
   0.474E+00 -.156E+01 -.160E+04   -.617E+00 0.147E+01 0.160E+04   0.117E+00 0.102E+00 0.674E+00   -.227E-02 -.340E-02 -.695E-02
   -.168E+01 0.129E+01 -.160E+04   0.157E+01 -.128E+01 0.160E+04   0.132E+00 -.300E-01 0.102E+01   0.496E-02 -.308E-02 -.552E-02
   0.128E+01 -.415E-01 -.161E+04   -.126E+01 0.147E+00 0.161E+04   0.943E-03 -.787E-01 0.101E+01   0.644E-02 0.555E-02 -.742E-02
   0.478E+02 -.695E+00 -.139E+04   -.868E+02 0.123E+01 0.140E+04   0.390E+02 -.538E+00 -.107E+02   0.116E-01 0.625E-03 -.114E-02
   -.760E+02 0.943E+00 -.249E+03   0.836E+02 -.104E+01 0.252E+03   -.756E+01 0.951E-01 -.290E+01   0.978E-05 0.406E-04 -.523E-04
 -----------------------------------------------------------------------------------------------
   -.315E+02 0.441E+00 0.157E+02   -.284E-13 -.755E-14 -.597E-12   0.315E+02 -.437E+00 -.155E+02   0.360E-01 -.368E-02 -.172E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.015589     -0.004189     -0.943130
      4.15779      0.80017      8.00000         0.021216     -0.018663     -0.932206
      2.77186      3.20067      8.00000        -0.010205      0.021712     -0.990210
      5.54372      3.20067      8.00000         0.014019     -0.003591     -1.574545
      5.54372      1.60033     10.26321        -0.005113      0.000737      1.154250
      2.77186      1.60033     10.26321        -0.001359      0.013994      0.979821
      6.92965      4.00083     10.26321         0.001025     -0.008377      1.130095
      4.15779      4.00083     10.26321        -0.012245     -0.011582      1.135902
      5.54052      0.00368     12.73302        -0.042012     -0.009909      0.043944
      5.53640      4.80077     12.65878        -0.028411      0.011020      0.012346
      6.91784      2.40651     12.66163         0.020586     -0.024698      0.018520
      4.14831      2.40162     12.66479         0.028322      0.032687      0.016790
      5.42742      0.00911     14.72096         0.039366      0.001919     -0.032033
      3.57924      4.79842     15.04856        -0.009600     -0.001061     -0.019544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000794     -0.000006      0.000156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26611268 eV

  energy  without entropy=      -80.24073977  energy(sigma->0) =      -80.25342622
 d Force = 0.1974874E-03[ 0.946E-04, 0.300E-03]  d Energy = 0.1952915E-03 0.220E-05
 d Force =-0.3844745E+01[-0.384E+01,-0.384E+01]  d Ewald  =-0.3844744E+01-0.851E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0310: real time      3.0312


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2929: real time      0.2930
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3501: real time      0.3502
     LOOP+:  cpu time     54.2846: real time     54.2969


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9036: real time      2.9045
     EDDAV:  cpu time      2.2885: real time      2.2889
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3345: real time      0.3347
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.7407: real time      5.7423

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2224648E-04  (-0.3274460E-02)
 number of electron     127.0000011 magnetization       1.1568467
 augmentation part       37.9328095 magnetization       0.6005670

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035537 electrons x Angstroem
 Tr[quadrupol]      -638.907974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000209 eV
 added-field ion interaction         -0.443131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37017E-02    rms(broyden)= 0.36919E-02
  rms(prec ) = 0.37723E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67932658
  Ewald energy   TEWEN  =     28819.00440867
  -Hartree energ DENC   =    -38294.94167891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99782611
  PAW double counting   =     11050.94128908   -10744.75090644
  entropy T*S    EENTRO =        -0.02539246
  eigenvalues    EBANDS =      -442.38893573
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26609026 eV

  energy without entropy =      -80.24069781  energy(sigma->0) =      -80.25339403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9141: real time      2.9145
     EDDAV:  cpu time      2.3531: real time      2.3536
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3595: real time      0.3595
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.8429: real time      5.8441

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4878914E-04  (-0.5289696E-04)
 number of electron     127.0000011 magnetization       1.1567912
 augmentation part       37.9327584 magnetization       0.6011374

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035558 electrons x Angstroem
 Tr[quadrupol]      -638.907977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000209 eV
 added-field ion interaction         -0.443383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24598E-02    rms(broyden)= 0.24587E-02
  rms(prec ) = 0.25502E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  0.7718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67907472
  Ewald energy   TEWEN  =     28819.00440867
  -Hartree energ DENC   =    -38294.94515113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99782062
  PAW double counting   =     11051.02203361   -10744.83192492
  entropy T*S    EENTRO =        -0.02536803
  eigenvalues    EBANDS =      -442.38500543
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26613905 eV

  energy without entropy =      -80.24077102  energy(sigma->0) =      -80.25345504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1223: real time      0.1224
    SETDIJ:  cpu time      2.9115: real time      2.9121
     EDDAV:  cpu time      2.4003: real time      2.4009
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3309: real time      0.3309
    MIXING:  cpu time      0.1031: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time      5.8690: real time      5.8703

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1833054E-05  (-0.1632342E-05)
 number of electron     127.0000011 magnetization       1.1569380
 augmentation part       37.9328473 magnetization       0.6000015

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035677 electrons x Angstroem
 Tr[quadrupol]      -638.906693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000211 eV
 added-field ion interaction         -0.444865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23616E-02    rms(broyden)= 0.23615E-02
  rms(prec ) = 0.24679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8391
  1.3212  0.3569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67759119
  Ewald energy   TEWEN  =     28819.00440867
  -Hartree energ DENC   =    -38294.90817298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99745413
  PAW double counting   =     11050.98332935   -10744.79339846
  entropy T*S    EENTRO =        -0.02541864
  eigenvalues    EBANDS =      -442.41990697
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26614088 eV

  energy without entropy =      -80.24072225  energy(sigma->0) =      -80.25343156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1104
    SETDIJ:  cpu time      2.9050: real time      2.9053
     EDDAV:  cpu time      2.3414: real time      2.3421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3338
    MIXING:  cpu time      0.1043: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.7954: real time      5.7967

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2918459E-05  (-0.5870722E-06)
 number of electron     127.0000011 magnetization       1.1569606
 augmentation part       37.9328503 magnetization       0.6013000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035632 electrons x Angstroem
 Tr[quadrupol]      -638.906697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000210 eV
 added-field ion interaction         -0.444308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12412E-02    rms(broyden)= 0.12412E-02
  rms(prec ) = 0.13066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1430
  2.2297  0.8776  0.3216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67814804
  Ewald energy   TEWEN  =     28819.00440867
  -Hartree energ DENC   =    -38294.90905943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99737699
  PAW double counting   =     11050.97649074   -10744.78684616
  entropy T*S    EENTRO =        -0.02536794
  eigenvalues    EBANDS =      -442.41926170
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26613797 eV

  energy without entropy =      -80.24077003  energy(sigma->0) =      -80.25345400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      2.9061: real time      2.9069
     EDDAV:  cpu time      2.1269: real time      2.1273
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3322: real time      0.3324
    MIXING:  cpu time      0.1053: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      5.5846: real time      5.5860

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3370908E-05  (-0.3495026E-06)
 number of electron     127.0000011 magnetization       1.1569859
 augmentation part       37.9328841 magnetization       0.6007064

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036002 electrons x Angstroem
 Tr[quadrupol]      -638.905458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.448925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90978E-03    rms(broyden)= 0.90968E-03
  rms(prec ) = 0.12899E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9811
  2.3468  0.9019  0.3378  0.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67352714
  Ewald energy   TEWEN  =     28819.00440867
  -Hartree energ DENC   =    -38294.88937171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99769987
  PAW double counting   =     11050.96235696   -10744.77317319
  entropy T*S    EENTRO =        -0.02538017
  eigenvalues    EBANDS =      -442.43418173
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26614134 eV

  energy without entropy =      -80.24076116  energy(sigma->0) =      -80.25345125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9000: real time      2.9006
     EDDAV:  cpu time      1.9584: real time      1.9591
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9691: real time      4.9705

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.8632851E-06  (-0.3128630E-06)
 number of electron     127.0000011 magnetization       1.1569859
 augmentation part       37.9328841 magnetization       0.6007064

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035665 electrons x Angstroem
 Tr[quadrupol]      -638.905398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000211 eV
 added-field ion interaction         -0.444720 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67773620
  Ewald energy   TEWEN  =     28819.00440867
  -Hartree energ DENC   =    -38294.88445097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99764094
  PAW double counting   =     11050.96074642   -10744.77158632
  entropy T*S    EENTRO =        -0.02539977
  eigenvalues    EBANDS =      -442.44320847
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26614047 eV

  energy without entropy =      -80.24074071  energy(sigma->0) =      -80.25344059


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7400       2 -73.7437       3 -73.7454       4 -73.7688       5 -74.1232
       6 -73.9443       7 -74.1204       8 -74.1171       9 -74.6340      10 -73.6371
      11 -73.6346      12 -73.6262      13 -75.1973      14 -38.9547
 
 
 
 E-fermi :   0.0670     XC(G=0):  -5.6219     alpha+bet : -5.6946

 val. band max:        0.0446526210   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0679831564   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0233305353
 Fermi energy:         0.0670359345

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8349      1.00000
      2      -9.1771      1.00000
      3      -7.5887      1.00000
      4      -7.0763      1.00000
      5      -6.7961      1.00000
      6      -6.5934      1.00000
      7      -6.5786      1.00000
      8      -6.4947      1.00000
      9      -6.3585      1.00000
     10      -6.3556      1.00000
     11      -6.2993      1.00000
     12      -5.9177      1.00000
     13      -5.9137      1.00000
     14      -5.8492      1.00000
     15      -5.7774      1.00000
     16      -5.7629      1.00000
     17      -5.6781      1.00000
     18      -4.6529      1.00000
     19      -4.5427      1.00000
     20      -4.1364      1.00000
     21      -4.0052      1.00000
     22      -3.9683      1.00000
     23      -3.9051      1.00000
     24      -3.7677      1.00000
     25      -3.6394      1.00000
     26      -3.6387      1.00000
     27      -3.5261      1.00000
     28      -3.3249      1.00000
     29      -3.3203      1.00000
     30      -3.1980      1.00000
     31      -3.1961      1.00000
     32      -2.9835      1.00000
     33      -2.9297      1.00000
     34      -2.8659      1.00000
     35      -2.8529      1.00000
     36      -2.4198      1.00000
     37      -2.2652      1.00000
     38      -2.2234      1.00000
     39      -1.9160      1.00000
     40      -1.5553      1.00000
     41      -1.4492      1.00000
     42      -1.4122      1.00000
     43      -1.4045      1.00000
     44      -1.3621      1.00000
     45      -1.3454      1.00000
     46      -1.3106      1.00000
     47      -0.9352      1.00000
     48      -0.7728      1.00000
     49      -0.6891      1.00000
     50      -0.6229      1.00000
     51      -0.3740      1.00000
     52      -0.3387      1.00000
     53      -0.2629      1.00000
     54      -0.2050      1.00000
     55      -0.2008      1.00000
     56      -0.1148      1.00000
     57      -0.1076      1.00000
     58       0.0375      0.79790
     59       0.0680      0.48931
     60       0.0696      0.47148
     61       0.2078      0.00003
     62       0.2564      0.00000
     63       0.2597      0.00000
     64       0.3838      0.00000
     65       0.3841      0.00000
     66       0.3846      0.00000
     67       0.4697      0.00000
     68       0.9786      0.00000
     69       1.1406      0.00000
     70       1.2726      0.00000
     71       1.6136      0.00000
     72       2.7174      0.00000
     73       2.7461      0.00000
     74       2.7767      0.00000
     75       2.7840      0.00000
     76       2.8122      0.00000
     77       2.8494      0.00000
     78       5.2533      0.00000
     79       5.6464      0.00000
     80       5.8512      0.00000
     81       5.8756      0.00000
     82       5.9418      0.00000
     83       6.0671      0.00000
     84       6.1002      0.00000
     85       6.4081      0.00000
     86       6.4458      0.00000
     87       6.8001      0.00000
     88       6.8580      0.00000
     89       7.7423      0.00000
     90       7.9596      0.00000
     91       8.5415      0.00000
     92       9.1824      0.00000
     93       9.4390      0.00000
     94       9.8320      0.00000
     95      10.1610      0.00000
     96      10.6217      0.00000
     97      10.7913      0.00000
     98      10.9158      0.00000
     99      11.0236      0.00000
    100      11.0379      0.00000
    101      11.0870      0.00000
    102      11.1422      0.00000
    103      11.2423      0.00000
    104      11.5424      0.00000
    105      11.9703      0.00000
    106      12.0397      0.00000
    107      12.1082      0.00000
    108      12.2332      0.00000
    109      12.4250      0.00000
    110      12.4752      0.00000
    111      12.5490      0.00000
    112      12.7316      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8334      1.00000
      2      -7.4221      1.00000
      3      -7.3265      1.00000
      4      -6.6754      1.00000
      5      -6.0854      1.00000
      6      -6.0225      1.00000
      7      -5.7184      1.00000
      8      -5.6525      1.00000
      9      -5.5343      1.00000
     10      -5.5259      1.00000
     11      -5.3733      1.00000
     12      -5.3388      1.00000
     13      -5.0555      1.00000
     14      -5.0167      1.00000
     15      -4.8170      1.00000
     16      -4.7204      1.00000
     17      -4.6471      1.00000
     18      -4.6306      1.00000
     19      -4.3972      1.00000
     20      -4.3072      1.00000
     21      -4.2306      1.00000
     22      -4.1830      1.00000
     23      -4.1523      1.00000
     24      -4.1155      1.00000
     25      -3.9515      1.00000
     26      -3.7162      1.00000
     27      -3.6188      1.00000
     28      -3.5953      1.00000
     29      -3.5021      1.00000
     30      -3.3773      1.00000
     31      -3.3401      1.00000
     32      -3.3076      1.00000
     33      -3.1912      1.00000
     34      -3.0580      1.00000
     35      -3.0281      1.00000
     36      -2.9790      1.00000
     37      -2.9487      1.00000
     38      -2.9200      1.00000
     39      -2.8358      1.00000
     40      -2.6622      1.00000
     41      -2.6347      1.00000
     42      -2.5360      1.00000
     43      -2.4330      1.00000
     44      -2.1866      1.00000
     45      -2.1647      1.00000
     46      -2.0829      1.00000
     47      -1.8580      1.00000
     48      -1.8424      1.00000
     49      -1.7574      1.00000
     50      -1.7396      1.00000
     51      -1.6372      1.00000
     52      -1.5916      1.00000
     53      -1.5523      1.00000
     54      -1.4665      1.00000
     55      -1.4496      1.00000
     56      -1.2992      1.00000
     57      -0.9203      1.00000
     58      -0.8822      1.00000
     59      -0.8311      1.00000
     60      -0.7406      1.00000
     61      -0.5396      1.00000
     62      -0.4717      1.00000
     63      -0.2162      1.00000
     64      -0.1353      1.00000
     65      -0.0460      0.99930
     66       0.0352      0.81599
     67       0.1163      0.08188
     68       0.4767      0.00000
     69       1.5075      0.00000
     70       2.0379      0.00000
     71       2.1237      0.00000
     72       2.1823      0.00000
     73       3.0103      0.00000
     74       3.0157      0.00000
     75       4.5505      0.00000
     76       4.6915      0.00000
     77       4.8226      0.00000
     78       5.4468      0.00000
     79       6.3833      0.00000
     80       6.8338      0.00000
     81       7.2667      0.00000
     82       7.4108      0.00000
     83       7.4876      0.00000
     84       7.5872      0.00000
     85       7.7938      0.00000
     86       7.8792      0.00000
     87       7.9783      0.00000
     88       8.0047      0.00000
     89       8.2871      0.00000
     90       8.5820      0.00000
     91       9.1738      0.00000
     92       9.4188      0.00000
     93       9.4743      0.00000
     94       9.6253      0.00000
     95       9.7076      0.00000
     96       9.8585      0.00000
     97       9.9902      0.00000
     98      10.0750      0.00000
     99      10.5055      0.00000
    100      10.6269      0.00000
    101      10.9368      0.00000
    102      11.0624      0.00000
    103      11.4427      0.00000
    104      11.5426      0.00000
    105      11.8619      0.00000
    106      12.1070      0.00000
    107      12.2505      0.00000
    108      12.5190      0.00000
    109      12.5706      0.00000
    110      12.6978      0.00000
    111      12.7771      0.00000
    112      12.8533      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8334      1.00000
      2      -7.4221      1.00000
      3      -7.3324      1.00000
      4      -6.6574      1.00000
      5      -6.0753      1.00000
      6      -6.0580      1.00000
      7      -5.6916      1.00000
      8      -5.6248      1.00000
      9      -5.5314      1.00000
     10      -5.5126      1.00000
     11      -5.3779      1.00000
     12      -5.3296      1.00000
     13      -5.0652      1.00000
     14      -5.0167      1.00000
     15      -4.9099      1.00000
     16      -4.7416      1.00000
     17      -4.6470      1.00000
     18      -4.6158      1.00000
     19      -4.4336      1.00000
     20      -4.3241      1.00000
     21      -4.2161      1.00000
     22      -4.1807      1.00000
     23      -4.1392      1.00000
     24      -4.1013      1.00000
     25      -3.8693      1.00000
     26      -3.7161      1.00000
     27      -3.6295      1.00000
     28      -3.5922      1.00000
     29      -3.4836      1.00000
     30      -3.3758      1.00000
     31      -3.3553      1.00000
     32      -3.3131      1.00000
     33      -3.1931      1.00000
     34      -3.0562      1.00000
     35      -3.0225      1.00000
     36      -2.9858      1.00000
     37      -2.9502      1.00000
     38      -2.9108      1.00000
     39      -2.8133      1.00000
     40      -2.6703      1.00000
     41      -2.6306      1.00000
     42      -2.5368      1.00000
     43      -2.5187      1.00000
     44      -2.1838      1.00000
     45      -2.1653      1.00000
     46      -2.0685      1.00000
     47      -1.8583      1.00000
     48      -1.8409      1.00000
     49      -1.7493      1.00000
     50      -1.7383      1.00000
     51      -1.6387      1.00000
     52      -1.5999      1.00000
     53      -1.5314      1.00000
     54      -1.4682      1.00000
     55      -1.4650      1.00000
     56      -1.2970      1.00000
     57      -0.9220      1.00000
     58      -0.8687      1.00000
     59      -0.8284      1.00000
     60      -0.7432      1.00000
     61      -0.5372      1.00000
     62      -0.4615      1.00000
     63      -0.2221      1.00000
     64      -0.1433      1.00000
     65      -0.0498      0.99952
     66       0.0334      0.82964
     67       0.1280      0.04223
     68       0.4796      0.00000
     69       1.5103      0.00000
     70       2.0382      0.00000
     71       2.1234      0.00000
     72       2.1811      0.00000
     73       3.0083      0.00000
     74       3.0170      0.00000
     75       4.5194      0.00000
     76       4.7147      0.00000
     77       4.8197      0.00000
     78       5.4713      0.00000
     79       6.3947      0.00000
     80       6.8310      0.00000
     81       7.2702      0.00000
     82       7.4356      0.00000
     83       7.4951      0.00000
     84       7.5880      0.00000
     85       7.7809      0.00000
     86       7.9072      0.00000
     87       7.9748      0.00000
     88       7.9914      0.00000
     89       8.3094      0.00000
     90       8.5254      0.00000
     91       9.1216      0.00000
     92       9.3857      0.00000
     93       9.5198      0.00000
     94       9.6415      0.00000
     95       9.7038      0.00000
     96       9.8885      0.00000
     97       9.9994      0.00000
     98      10.0230      0.00000
     99      10.4680      0.00000
    100      10.6221      0.00000
    101      10.9520      0.00000
    102      11.0363      0.00000
    103      11.3563      0.00000
    104      11.6108      0.00000
    105      11.9182      0.00000
    106      12.1411      0.00000
    107      12.2975      0.00000
    108      12.4841      0.00000
    109      12.6736      0.00000
    110      12.7069      0.00000
    111      12.7429      0.00000
    112      12.8350      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8336      1.00000
      2      -7.4231      1.00000
      3      -7.3260      1.00000
      4      -6.6581      1.00000
      5      -6.0877      1.00000
      6      -6.0532      1.00000
      7      -5.7052      1.00000
      8      -5.6426      1.00000
      9      -5.5324      1.00000
     10      -5.5138      1.00000
     11      -5.3873      1.00000
     12      -5.3030      1.00000
     13      -5.0570      1.00000
     14      -5.0117      1.00000
     15      -4.8631      1.00000
     16      -4.7452      1.00000
     17      -4.6512      1.00000
     18      -4.6098      1.00000
     19      -4.4216      1.00000
     20      -4.2743      1.00000
     21      -4.2397      1.00000
     22      -4.1812      1.00000
     23      -4.1318      1.00000
     24      -4.0372      1.00000
     25      -3.9585      1.00000
     26      -3.7923      1.00000
     27      -3.6053      1.00000
     28      -3.5729      1.00000
     29      -3.4810      1.00000
     30      -3.3765      1.00000
     31      -3.3468      1.00000
     32      -3.3089      1.00000
     33      -3.1857      1.00000
     34      -3.0533      1.00000
     35      -3.0302      1.00000
     36      -3.0009      1.00000
     37      -2.9507      1.00000
     38      -2.9194      1.00000
     39      -2.8043      1.00000
     40      -2.6742      1.00000
     41      -2.6565      1.00000
     42      -2.5664      1.00000
     43      -2.5331      1.00000
     44      -2.2200      1.00000
     45      -2.1741      1.00000
     46      -2.1502      1.00000
     47      -1.8571      1.00000
     48      -1.8265      1.00000
     49      -1.7599      1.00000
     50      -1.7378      1.00000
     51      -1.6328      1.00000
     52      -1.5928      1.00000
     53      -1.4663      1.00000
     54      -1.4648      1.00000
     55      -1.4241      1.00000
     56      -1.0617      1.00000
     57      -1.0451      1.00000
     58      -0.9032      1.00000
     59      -0.8496      1.00000
     60      -0.8229      1.00000
     61      -0.5096      1.00000
     62      -0.3739      1.00000
     63      -0.2192      1.00000
     64      -0.1796      1.00000
     65      -0.0493      0.99950
     66       0.0447      0.73666
     67       0.1249      0.05082
     68       0.4754      0.00000
     69       1.5471      0.00000
     70       2.0289      0.00000
     71       2.1127      0.00000
     72       2.1397      0.00000
     73       2.9774      0.00000
     74       3.0251      0.00000
     75       4.5237      0.00000
     76       4.6414      0.00000
     77       4.8232      0.00000
     78       5.4382      0.00000
     79       6.4574      0.00000
     80       6.7501      0.00000
     81       7.3952      0.00000
     82       7.4302      0.00000
     83       7.4588      0.00000
     84       7.4897      0.00000
     85       7.7254      0.00000
     86       7.9006      0.00000
     87       7.9831      0.00000
     88       8.0101      0.00000
     89       8.3075      0.00000
     90       8.6680      0.00000
     91       9.1549      0.00000
     92       9.3617      0.00000
     93       9.5527      0.00000
     94       9.6957      0.00000
     95       9.7742      0.00000
     96       9.7929      0.00000
     97       9.9793      0.00000
     98      10.2169      0.00000
     99      10.4934      0.00000
    100      10.6788      0.00000
    101      10.9953      0.00000
    102      11.1426      0.00000
    103      11.4453      0.00000
    104      11.6728      0.00000
    105      11.8734      0.00000
    106      12.0821      0.00000
    107      12.3779      0.00000
    108      12.4156      0.00000
    109      12.5897      0.00000
    110      12.6873      0.00000
    111      12.8041      0.00000
    112      12.8568      0.00000
 Fermi energy:         0.0670359345

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8222      1.00000
      2      -9.1606      1.00000
      3      -7.5816      1.00000
      4      -7.0306      1.00000
      5      -6.7622      1.00000
      6      -6.5107      1.00000
      7      -6.4877      1.00000
      8      -6.4285      1.00000
      9      -6.3254      1.00000
     10      -6.3229      1.00000
     11      -6.2624      1.00000
     12      -5.8996      1.00000
     13      -5.8960      1.00000
     14      -5.8314      1.00000
     15      -5.7200      1.00000
     16      -5.7046      1.00000
     17      -5.6201      1.00000
     18      -4.6289      1.00000
     19      -4.5221      1.00000
     20      -4.1119      1.00000
     21      -3.9549      1.00000
     22      -3.9054      1.00000
     23      -3.8369      1.00000
     24      -3.6920      1.00000
     25      -3.5157      1.00000
     26      -3.5141      1.00000
     27      -3.4634      1.00000
     28      -3.2715      1.00000
     29      -3.2648      1.00000
     30      -3.1716      1.00000
     31      -3.1695      1.00000
     32      -2.9581      1.00000
     33      -2.8620      1.00000
     34      -2.7984      1.00000
     35      -2.7946      1.00000
     36      -2.3839      1.00000
     37      -2.2418      1.00000
     38      -2.1979      1.00000
     39      -1.8459      1.00000
     40      -1.5234      1.00000
     41      -1.4023      1.00000
     42      -1.3414      1.00000
     43      -1.3333      1.00000
     44      -1.3233      1.00000
     45      -1.2822      1.00000
     46      -1.2369      1.00000
     47      -0.8912      1.00000
     48      -0.7413      1.00000
     49      -0.6595      1.00000
     50      -0.5764      1.00000
     51      -0.3048      1.00000
     52      -0.2731      1.00000
     53      -0.2079      1.00000
     54      -0.1559      1.00000
     55      -0.1512      1.00000
     56      -0.0493      0.99950
     57      -0.0415      0.99893
     58       0.1963      0.00013
     59       0.2079      0.00003
     60       0.2113      0.00002
     61       0.2572      0.00000
     62       0.2923      0.00000
     63       0.2960      0.00000
     64       0.4275      0.00000
     65       0.4652      0.00000
     66       0.4681      0.00000
     67       0.4933      0.00000
     68       0.9965      0.00000
     69       1.1481      0.00000
     70       1.2828      0.00000
     71       1.6298      0.00000
     72       2.7499      0.00000
     73       2.7920      0.00000
     74       2.8107      0.00000
     75       2.8281      0.00000
     76       2.8689      0.00000
     77       2.8909      0.00000
     78       5.2846      0.00000
     79       5.6742      0.00000
     80       5.8745      0.00000
     81       5.9045      0.00000
     82       6.0023      0.00000
     83       6.0947      0.00000
     84       6.1253      0.00000
     85       6.4760      0.00000
     86       6.5096      0.00000
     87       6.8536      0.00000
     88       6.9096      0.00000
     89       7.7787      0.00000
     90       8.0096      0.00000
     91       8.5871      0.00000
     92       9.1971      0.00000
     93       9.4516      0.00000
     94       9.8480      0.00000
     95      10.1888      0.00000
     96      10.6425      0.00000
     97      10.8178      0.00000
     98      10.9449      0.00000
     99      11.0417      0.00000
    100      11.0510      0.00000
    101      11.1020      0.00000
    102      11.1510      0.00000
    103      11.2777      0.00000
    104      11.5524      0.00000
    105      12.0043      0.00000
    106      12.0820      0.00000
    107      12.1490      0.00000
    108      12.2875      0.00000
    109      12.4792      0.00000
    110      12.5299      0.00000
    111      12.6129      0.00000
    112      12.8066      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8207      1.00000
      2      -7.4022      1.00000
      3      -7.3038      1.00000
      4      -6.6638      1.00000
      5      -6.0649      1.00000
      6      -5.9976      1.00000
      7      -5.6683      1.00000
      8      -5.5850      1.00000
      9      -5.4967      1.00000
     10      -5.4797      1.00000
     11      -5.3278      1.00000
     12      -5.2920      1.00000
     13      -4.9695      1.00000
     14      -4.9110      1.00000
     15      -4.7617      1.00000
     16      -4.6764      1.00000
     17      -4.6075      1.00000
     18      -4.5922      1.00000
     19      -4.3615      1.00000
     20      -4.2778      1.00000
     21      -4.1579      1.00000
     22      -4.1213      1.00000
     23      -4.0898      1.00000
     24      -4.0639      1.00000
     25      -3.8853      1.00000
     26      -3.6634      1.00000
     27      -3.5873      1.00000
     28      -3.5471      1.00000
     29      -3.4620      1.00000
     30      -3.3282      1.00000
     31      -3.3091      1.00000
     32      -3.2568      1.00000
     33      -3.1637      1.00000
     34      -3.0159      1.00000
     35      -2.9928      1.00000
     36      -2.9363      1.00000
     37      -2.9118      1.00000
     38      -2.8842      1.00000
     39      -2.7872      1.00000
     40      -2.6176      1.00000
     41      -2.5666      1.00000
     42      -2.4557      1.00000
     43      -2.4025      1.00000
     44      -2.1044      1.00000
     45      -2.0552      1.00000
     46      -2.0021      1.00000
     47      -1.8181      1.00000
     48      -1.7934      1.00000
     49      -1.7219      1.00000
     50      -1.6834      1.00000
     51      -1.5987      1.00000
     52      -1.5359      1.00000
     53      -1.5179      1.00000
     54      -1.4153      1.00000
     55      -1.3851      1.00000
     56      -1.2375      1.00000
     57      -0.8620      1.00000
     58      -0.7937      1.00000
     59      -0.7835      1.00000
     60      -0.6805      1.00000
     61      -0.4926      1.00000
     62      -0.4092      1.00000
     63      -0.1624      1.00000
     64      -0.0800      0.99998
     65       0.0261      0.87634
     66       0.1599      0.00432
     67       0.2093      0.00003
     68       0.5314      0.00000
     69       1.5578      0.00000
     70       2.1120      0.00000
     71       2.1880      0.00000
     72       2.2342      0.00000
     73       3.0351      0.00000
     74       3.0518      0.00000
     75       4.5727      0.00000
     76       4.7232      0.00000
     77       4.8604      0.00000
     78       5.4817      0.00000
     79       6.3991      0.00000
     80       6.8674      0.00000
     81       7.3083      0.00000
     82       7.4501      0.00000
     83       7.5220      0.00000
     84       7.6079      0.00000
     85       7.8500      0.00000
     86       7.9638      0.00000
     87       8.0043      0.00000
     88       8.0364      0.00000
     89       8.3158      0.00000
     90       8.6159      0.00000
     91       9.2056      0.00000
     92       9.4569      0.00000
     93       9.4961      0.00000
     94       9.6656      0.00000
     95       9.7398      0.00000
     96       9.8930      0.00000
     97      10.0274      0.00000
     98      10.1045      0.00000
     99      10.5231      0.00000
    100      10.6769      0.00000
    101      11.0060      0.00000
    102      11.1391      0.00000
    103      11.4709      0.00000
    104      11.5691      0.00000
    105      11.9004      0.00000
    106      12.1421      0.00000
    107      12.2886      0.00000
    108      12.5539      0.00000
    109      12.6043      0.00000
    110      12.7340      0.00000
    111      12.8192      0.00000
    112      12.8839      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8207      1.00000
      2      -7.4022      1.00000
      3      -7.3101      1.00000
      4      -6.6460      1.00000
      5      -6.0553      1.00000
      6      -6.0319      1.00000
      7      -5.6379      1.00000
      8      -5.5630      1.00000
      9      -5.4930      1.00000
     10      -5.4671      1.00000
     11      -5.3322      1.00000
     12      -5.2829      1.00000
     13      -4.9854      1.00000
     14      -4.9102      1.00000
     15      -4.8512      1.00000
     16      -4.6986      1.00000
     17      -4.6093      1.00000
     18      -4.5774      1.00000
     19      -4.3803      1.00000
     20      -4.2948      1.00000
     21      -4.1421      1.00000
     22      -4.1225      1.00000
     23      -4.1075      1.00000
     24      -4.0178      1.00000
     25      -3.8094      1.00000
     26      -3.6692      1.00000
     27      -3.6034      1.00000
     28      -3.5377      1.00000
     29      -3.4465      1.00000
     30      -3.3276      1.00000
     31      -3.3202      1.00000
     32      -3.2576      1.00000
     33      -3.1665      1.00000
     34      -3.0148      1.00000
     35      -2.9873      1.00000
     36      -2.9435      1.00000
     37      -2.9127      1.00000
     38      -2.8744      1.00000
     39      -2.7638      1.00000
     40      -2.6243      1.00000
     41      -2.5673      1.00000
     42      -2.4873      1.00000
     43      -2.4574      1.00000
     44      -2.0955      1.00000
     45      -2.0544      1.00000
     46      -1.9930      1.00000
     47      -1.8126      1.00000
     48      -1.7953      1.00000
     49      -1.7195      1.00000
     50      -1.6771      1.00000
     51      -1.6006      1.00000
     52      -1.5445      1.00000
     53      -1.4975      1.00000
     54      -1.4175      1.00000
     55      -1.3982      1.00000
     56      -1.2350      1.00000
     57      -0.8641      1.00000
     58      -0.7825      1.00000
     59      -0.7778      1.00000
     60      -0.6836      1.00000
     61      -0.4893      1.00000
     62      -0.3995      1.00000
     63      -0.1705      1.00000
     64      -0.0859      0.99999
     65       0.0209      0.90390
     66       0.1599      0.00431
     67       0.2177      0.00001
     68       0.5335      0.00000
     69       1.5614      0.00000
     70       2.1119      0.00000
     71       2.1858      0.00000
     72       2.2335      0.00000
     73       3.0308      0.00000
     74       3.0548      0.00000
     75       4.5429      0.00000
     76       4.7470      0.00000
     77       4.8567      0.00000
     78       5.5036      0.00000
     79       6.4137      0.00000
     80       6.8626      0.00000
     81       7.3120      0.00000
     82       7.4743      0.00000
     83       7.5299      0.00000
     84       7.6099      0.00000
     85       7.8422      0.00000
     86       7.9895      0.00000
     87       8.0025      0.00000
     88       8.0206      0.00000
     89       8.3366      0.00000
     90       8.5553      0.00000
     91       9.1505      0.00000
     92       9.4241      0.00000
     93       9.5510      0.00000
     94       9.6776      0.00000
     95       9.7424      0.00000
     96       9.9210      0.00000
     97      10.0338      0.00000
     98      10.0517      0.00000
     99      10.4892      0.00000
    100      10.6629      0.00000
    101      11.0100      0.00000
    102      11.1248      0.00000
    103      11.3957      0.00000
    104      11.6401      0.00000
    105      11.9460      0.00000
    106      12.1765      0.00000
    107      12.3322      0.00000
    108      12.5183      0.00000
    109      12.7120      0.00000
    110      12.7407      0.00000
    111      12.7888      0.00000
    112      12.8629      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8210      1.00000
      2      -7.4033      1.00000
      3      -7.3038      1.00000
      4      -6.6462      1.00000
      5      -6.0689      1.00000
      6      -6.0279      1.00000
      7      -5.6551      1.00000
      8      -5.5791      1.00000
      9      -5.4915      1.00000
     10      -5.4702      1.00000
     11      -5.3420      1.00000
     12      -5.2560      1.00000
     13      -4.9707      1.00000
     14      -4.9064      1.00000
     15      -4.8067      1.00000
     16      -4.7032      1.00000
     17      -4.6104      1.00000
     18      -4.5722      1.00000
     19      -4.3780      1.00000
     20      -4.2231      1.00000
     21      -4.1831      1.00000
     22      -4.1140      1.00000
     23      -4.0935      1.00000
     24      -3.9695      1.00000
     25      -3.9066      1.00000
     26      -3.7351      1.00000
     27      -3.5774      1.00000
     28      -3.5166      1.00000
     29      -3.4467      1.00000
     30      -3.3245      1.00000
     31      -3.3178      1.00000
     32      -3.2549      1.00000
     33      -3.1590      1.00000
     34      -3.0105      1.00000
     35      -2.9910      1.00000
     36      -2.9587      1.00000
     37      -2.9134      1.00000
     38      -2.8840      1.00000
     39      -2.7545      1.00000
     40      -2.6382      1.00000
     41      -2.6089      1.00000
     42      -2.5166      1.00000
     43      -2.4529      1.00000
     44      -2.1612      1.00000
     45      -2.0707      1.00000
     46      -2.0246      1.00000
     47      -1.8051      1.00000
     48      -1.7916      1.00000
     49      -1.7112      1.00000
     50      -1.6916      1.00000
     51      -1.5959      1.00000
     52      -1.5362      1.00000
     53      -1.4126      1.00000
     54      -1.4059      1.00000
     55      -1.3850      1.00000
     56      -0.9977      1.00000
     57      -0.9835      1.00000
     58      -0.8381      1.00000
     59      -0.7742      1.00000
     60      -0.7688      1.00000
     61      -0.4567      1.00000
     62      -0.3241      1.00000
     63      -0.1643      1.00000
     64      -0.1205      1.00000
     65       0.0227      0.89516
     66       0.1640      0.00304
     67       0.2161      0.00001
     68       0.5295      0.00000
     69       1.5968      0.00000
     70       2.0910      0.00000
     71       2.1763      0.00000
     72       2.1994      0.00000
     73       2.9993      0.00000
     74       3.0630      0.00000
     75       4.5513      0.00000
     76       4.6652      0.00000
     77       4.8614      0.00000
     78       5.4741      0.00000
     79       6.4787      0.00000
     80       6.7771      0.00000
     81       7.4363      0.00000
     82       7.4603      0.00000
     83       7.4948      0.00000
     84       7.5260      0.00000
     85       7.7848      0.00000
     86       7.9875      0.00000
     87       8.0052      0.00000
     88       8.0351      0.00000
     89       8.3348      0.00000
     90       8.7019      0.00000
     91       9.1946      0.00000
     92       9.3966      0.00000
     93       9.5799      0.00000
     94       9.7382      0.00000
     95       9.7971      0.00000
     96       9.8397      0.00000
     97      10.0116      0.00000
     98      10.2430      0.00000
     99      10.5187      0.00000
    100      10.7111      0.00000
    101      11.0844      0.00000
    102      11.2261      0.00000
    103      11.4636      0.00000
    104      11.6941      0.00000
    105      11.9058      0.00000
    106      12.1187      0.00000
    107      12.4052      0.00000
    108      12.4554      0.00000
    109      12.6187      0.00000
    110      12.7253      0.00000
    111      12.8511      0.00000
    112      12.8834      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.004  -0.007  -0.001  -6.791   0.005  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.005  -6.620   0.003
 -0.004   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.693  -0.001  -0.012  -0.003
 -6.791   0.005  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.005  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.006   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.006  -6.503   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.005  -6.502   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.604   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.773   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.547   0.017  -0.069  -0.184  -0.008  -1.714  -0.012   0.046   0.008   0.005  -0.007   0.001   0.001  -0.000  -0.057  -0.000
  0.017   4.620   0.070  -0.053  -0.213  -0.010  -2.686  -0.044   0.035   0.040   0.029  -0.011  -0.276  -0.004  -0.000   0.019
 -0.069   0.070   4.468   0.129  -0.039   0.049  -0.045  -2.925  -0.084   0.027   1.042  -0.175   0.004  -0.381   0.000   0.000
 -0.184  -0.053   0.129   4.574   0.013   0.022   0.035  -0.082  -2.655  -0.007   0.052  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.213  -0.039   0.013   2.552   0.005   0.028   0.026  -0.009  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.714  -0.010   0.049   0.022   0.005   2.472   0.007  -0.033   0.107  -0.004   0.005  -0.000  -0.001  -0.000   0.055   0.000
 -0.012  -2.686  -0.045   0.035   0.028   0.007   2.639   0.029  -0.024   0.093  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.044  -2.925  -0.082   0.026  -0.033   0.029   3.160   0.054  -0.018  -0.833   0.083  -0.003   0.419  -0.000   0.000
  0.008   0.035  -0.084  -2.655  -0.009   0.107  -0.024   0.054   2.618   0.005  -0.028   0.008   0.000   0.005   0.266   0.000
  0.005   0.040   0.027  -0.007  -1.717  -0.004   0.093  -0.018   0.005   2.474   0.001  -0.000   0.056   0.000  -0.001  -0.003
 -0.007   0.029   1.042   0.052  -0.001   0.005  -0.015  -0.833  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000   0.000  -0.278   0.001   0.055   0.001  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
 -0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.186   0.027   0.118   0.033   0.063  -0.117  -0.017  -0.073  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.064   0.001   0.036   0.007  -0.018  -0.036  -0.001  -0.023  -0.004  -0.002  -0.001   0.001   0.002  -0.001   0.000
  0.118   0.001   0.187  -0.007   0.075  -0.079  -0.001  -0.109   0.004  -0.051   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.033   0.036  -0.007   0.098   0.028  -0.022  -0.023   0.004  -0.057  -0.018  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.007   0.075   0.028   0.113  -0.043  -0.004  -0.046  -0.017  -0.068   0.010  -0.003  -0.000  -0.003  -0.002   0.000
 -0.117  -0.018  -0.079  -0.022  -0.043   0.068   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.001  -0.023  -0.004   0.011   0.015   0.000   0.015   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073  -0.001  -0.109   0.004  -0.046   0.048   0.000   0.058  -0.003   0.031  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.023   0.004  -0.057  -0.017   0.012   0.015  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.004  -0.051  -0.018  -0.068   0.029   0.002   0.031   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.002   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.144        -0.093
    CHARGE:  cpu time      0.4205: real time      0.4206
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7218: real time      2.7223
    STRESS:  cpu time      4.4633: real time      4.4638
    FORCOR:  cpu time      0.0704: real time      0.0704
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1145: real time      0.1146
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35565.64207 35485.90346-42232.55469    -0.43557    -0.25869    21.97909
  Hartree 37568.86236 37553.65225-36827.51783    -0.04650    -0.03614     2.95492
  E(xc)    -562.80678  -563.17694  -568.84485    -0.00251    -0.00916     0.10579
  Local  -75347.54398-75276.57806 76729.63872     0.23733     0.08495   -18.75832
  n-local    19.37509    19.56859    19.28142     0.00263    -0.00649    -0.30193
  augment   623.16902   624.84053   665.81098     0.00671     0.07962    -0.30916
  Kinetic  1843.05851  1865.95494  1952.90951     0.26533     0.18194    -5.63068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12104   -18.71256     9.84592     0.02742     0.03603     0.03970
  in kB     -56.07586   -54.87793    28.87492     0.08040     0.10566     0.11643
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.637E-01 0.312E-01 0.187E+04   -.107E+00 -.501E-01 -.187E+04   0.272E-01 0.147E-01 -.118E+01   0.370E-03 0.109E-03 -.305E-01
   -.559E-01 -.149E-01 0.187E+04   0.107E+00 -.386E-01 -.187E+04   -.294E-01 0.342E-01 -.118E+01   -.357E-03 0.414E-03 -.305E-01
   -.404E-01 -.498E-01 0.187E+04   0.104E-01 0.106E+00 -.187E+04   0.196E-01 -.344E-01 -.125E+01   0.270E-03 -.475E-03 -.306E-01
   0.366E-01 0.436E-02 0.187E+04   -.117E-01 -.174E-01 -.187E+04   -.997E-02 0.938E-02 -.232E+01   -.275E-03 -.514E-04 -.308E-01
   0.253E+00 0.181E+01 0.117E+03   -.263E+00 -.220E+01 -.116E+03   0.480E-02 0.391E+00 0.914E+00   -.135E-04 -.122E-02 -.569E-01
   0.608E-01 -.376E+00 0.117E+03   -.473E-01 0.359E+00 -.117E+03   -.155E-01 0.305E-01 0.985E+00   -.633E-04 -.789E-04 -.578E-01
   -.194E+01 -.926E+00 0.117E+03   0.225E+01 0.113E+01 -.117E+03   -.308E+00 -.213E+00 0.799E+00   0.958E-03 0.641E-03 -.569E-01
   0.196E+01 -.622E+00 0.117E+03   -.227E+01 0.809E+00 -.117E+03   0.302E+00 -.199E+00 0.891E+00   -.106E-02 0.688E-03 -.565E-01
   -.376E+01 0.697E+00 -.148E+04   0.394E+01 -.686E+00 0.149E+04   -.214E+00 -.212E-01 -.227E+01   0.526E-02 -.100E-02 -.121E-01
   0.696E+00 -.148E+01 -.160E+04   -.838E+00 0.139E+01 0.160E+04   0.107E+00 0.994E-01 0.672E+00   -.116E-02 -.434E-03 -.179E-01
   -.168E+01 0.135E+01 -.160E+04   0.157E+01 -.135E+01 0.160E+04   0.133E+00 -.352E-01 0.102E+01   0.197E-02 -.155E-02 -.180E-01
   0.126E+01 -.253E+00 -.161E+04   -.123E+01 0.360E+00 0.161E+04   0.280E-02 -.695E-01 0.101E+01   0.154E-02 0.160E-02 -.180E-01
   0.477E+02 -.704E+00 -.139E+04   -.866E+02 0.126E+01 0.140E+04   0.390E+02 -.553E+00 -.108E+02   0.394E-02 0.140E-03 0.710E-02
   -.760E+02 0.975E+00 -.249E+03   0.835E+02 -.107E+01 0.252E+03   -.754E+01 0.981E-01 -.288E+01   -.658E-03 -.255E-04 0.113E-02
 -----------------------------------------------------------------------------------------------
   -.315E+02 0.450E+00 0.160E+02   0.000E+00 0.155E-14 -.139E-11   0.315E+02 -.449E+00 -.156E+02   0.107E-01 -.125E-02 -.408E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.015417     -0.004148     -0.942900
      4.15779      0.80017      8.00000         0.021453     -0.018853     -0.931936
      2.77186      3.20067      8.00000        -0.010170      0.021644     -0.990268
      5.54372      3.20067      8.00000         0.014608     -0.003692     -1.574308
      5.54372      1.60033     10.26321        -0.005698      0.000848      1.152853
      2.77186      1.60033     10.26321        -0.002071      0.014093      0.978310
      6.92965      4.00083     10.26321         0.000737     -0.008406      1.129231
      4.15779      4.00083     10.26321        -0.012389     -0.011785      1.134197
      5.53934      0.00393     12.73267        -0.034704     -0.011492      0.045102
      2.76412      0.00003     12.65867        -0.036651      0.009032      0.012900
      6.91692      2.40687     12.66146         0.021376     -0.028176      0.019586
      4.14733      2.40139     12.66468         0.029857      0.039963      0.017279
      5.42888      0.00938     14.72066         0.071581      0.001632     -0.018431
      3.58184      4.79829     15.04735        -0.042512     -0.000661     -0.031615
 -----------------------------------------------------------------------------------
    total drift:                                0.000381      0.000360     -0.004223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26614047 eV

  energy  without entropy=      -80.24074071  energy(sigma->0) =      -80.25344059
 d Force = 0.2338507E-04[ 0.334E-05, 0.434E-04]  d Energy = 0.2779703E-04-0.441E-05
 d Force =-0.1765793E+01[-0.177E+01,-0.177E+01]  d Ewald  =-0.1765793E+01-0.840E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0443: real time      3.0446


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0013
    WAVPRE:  cpu time      0.2915: real time      0.2916
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3443: real time      0.3443
     LOOP+:  cpu time     48.3821: real time     48.3939


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9057: real time      2.9060
     EDDAV:  cpu time      2.2620: real time      2.2625
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3309: real time      0.3309
    MIXING:  cpu time      0.1012: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time      5.7108: real time      5.7117

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.9112297E-04  (-0.4571242E-02)
 number of electron     127.0000011 magnetization       1.1569940
 augmentation part       37.9328339 magnetization       0.6010252

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035813 electrons x Angstroem
 Tr[quadrupol]      -638.796608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000212 eV
 added-field ion interaction         -0.446541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50622E-02    rms(broyden)= 0.50503E-02
  rms(prec ) = 0.51688E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67591295
  Ewald energy   TEWEN  =     28819.70518784
  -Hartree energ DENC   =    -38295.53757701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99820877
  PAW double counting   =     11050.96557226   -10744.77636227
  entropy T*S    EENTRO =        -0.02538409
  eigenvalues    EBANDS =      -442.48976375
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26623246 eV

  energy without entropy =      -80.24084837  energy(sigma->0) =      -80.25354041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.9046: real time      2.9051
     EDDAV:  cpu time      2.3044: real time      2.3047
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3321: real time      0.3323
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.7546: real time      5.7556

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.7411421E-04  (-0.8257738E-04)
 number of electron     127.0000011 magnetization       1.1570490
 augmentation part       37.9332651 magnetization       0.6008332

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036061 electrons x Angstroem
 Tr[quadrupol]      -638.795120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.449629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29312E-02    rms(broyden)= 0.29296E-02
  rms(prec ) = 0.31123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9162
  0.9162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67282254
  Ewald energy   TEWEN  =     28819.70518784
  -Hartree energ DENC   =    -38295.53503130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00050089
  PAW double counting   =     11051.11373265   -10744.92528698
  entropy T*S    EENTRO =        -0.02540399
  eigenvalues    EBANDS =      -442.49080106
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26630657 eV

  energy without entropy =      -80.24090259  energy(sigma->0) =      -80.25360458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.9056: real time      2.9067
     EDDAV:  cpu time      2.3373: real time      2.3378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3325: real time      0.3325
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.7912: real time      5.7928

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2145040E-05  (-0.3255959E-05)
 number of electron     127.0000011 magnetization       1.1569525
 augmentation part       37.9329709 magnetization       0.6018801

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035379 electrons x Angstroem
 Tr[quadrupol]      -638.796558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000207 eV
 added-field ion interaction         -0.441127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30980E-02    rms(broyden)= 0.30979E-02
  rms(prec ) = 0.37253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  1.1762  0.3583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68133185
  Ewald energy   TEWEN  =     28819.70518784
  -Hartree energ DENC   =    -38295.56350769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99978870
  PAW double counting   =     11051.25533446   -10745.06669961
  entropy T*S    EENTRO =        -0.02539709
  eigenvalues    EBANDS =      -442.47032002
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26630872 eV

  energy without entropy =      -80.24091163  energy(sigma->0) =      -80.25361018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.9047: real time      2.9052
     EDDAV:  cpu time      2.3621: real time      2.3624
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3525: real time      0.3525
    MIXING:  cpu time      0.1043: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.8350: real time      5.8358

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1795743E-05  (-0.3030695E-05)
 number of electron     127.0000011 magnetization       1.1568980
 augmentation part       37.9327794 magnetization       0.6007910

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036418 electrons x Angstroem
 Tr[quadrupol]      -638.795873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24309E-02    rms(broyden)= 0.24309E-02
  rms(prec ) = 0.32960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  1.4707  0.5384  0.2651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66835940
  Ewald energy   TEWEN  =     28819.70518784
  -Hartree energ DENC   =    -38295.56187965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99995378
  PAW double counting   =     11051.29981521   -10745.11134451
  entropy T*S    EENTRO =        -0.02535452
  eigenvalues    EBANDS =      -442.45902091
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26631051 eV

  energy without entropy =      -80.24095599  energy(sigma->0) =      -80.25363325


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1200: real time      0.1202
    SETDIJ:  cpu time      2.9048: real time      2.9051
     EDDAV:  cpu time      2.3212: real time      2.3215
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3313: real time      0.3313
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.7831: real time      5.7841

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.4064350E-05  (-0.2041217E-05)
 number of electron     127.0000011 magnetization       1.1569224
 augmentation part       37.9330978 magnetization       0.6005690

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035640 electrons x Angstroem
 Tr[quadrupol]      -638.795110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000210 eV
 added-field ion interaction         -0.444382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21191E-02    rms(broyden)= 0.21190E-02
  rms(prec ) = 0.25150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8820
  2.2016  0.8188  0.3169  0.1908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67807386
  Ewald energy   TEWEN  =     28819.70518784
  -Hartree energ DENC   =    -38295.53613495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00016745
  PAW double counting   =     11051.33438624   -10745.14645330
  entropy T*S    EENTRO =        -0.02543944
  eigenvalues    EBANDS =      -442.49406698
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26630645 eV

  energy without entropy =      -80.24086701  energy(sigma->0) =      -80.25358673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9049: real time      2.9055
     EDDAV:  cpu time      2.2496: real time      2.2499
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3338: real time      0.3340
    MIXING:  cpu time      0.1063: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.7061: real time      5.7072

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2054127E-05  (-0.6057297E-06)
 number of electron     127.0000011 magnetization       1.1568822
 augmentation part       37.9330147 magnetization       0.6011642

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036051 electrons x Angstroem
 Tr[quadrupol]      -638.794924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.449510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56678E-03    rms(broyden)= 0.56670E-03
  rms(prec ) = 0.63666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8630
  2.3510  0.8777  0.5681  0.3333  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67294090
  Ewald energy   TEWEN  =     28819.70518784
  -Hartree energ DENC   =    -38295.54265708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00042258
  PAW double counting   =     11051.39454373   -10745.20701624
  entropy T*S    EENTRO =        -0.02537737
  eigenvalues    EBANDS =      -442.48232159
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26630440 eV

  energy without entropy =      -80.24092702  energy(sigma->0) =      -80.25361571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1137: real time      0.1138
    SETDIJ:  cpu time      2.9072: real time      2.9076
     EDDAV:  cpu time      1.8784: real time      1.8787
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9000: real time      4.9009

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2799788E-07  (-0.9752412E-07)
 number of electron     127.0000011 magnetization       1.1568822
 augmentation part       37.9330147 magnetization       0.6011642

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036042 electrons x Angstroem
 Tr[quadrupol]      -638.794777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.449395 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67305651
  Ewald energy   TEWEN  =     28819.70518784
  -Hartree energ DENC   =    -38295.54064292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00034854
  PAW double counting   =     11051.39580068   -10745.20829045
  entropy T*S    EENTRO =        -0.02539816
  eigenvalues    EBANDS =      -442.48433931
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26630442 eV

  energy without entropy =      -80.24090627  energy(sigma->0) =      -80.25360535


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7406       2 -73.7444       3 -73.7461       4 -73.7694       5 -74.1233
       6 -73.9442       7 -74.1205       8 -74.1171       9 -74.6342      10 -73.6367
      11 -73.6341      12 -73.6257      13 -75.1986      14 -38.9596
 
 
 
 E-fermi :   0.0669     XC(G=0):  -5.6245     alpha+bet : -5.6947

 val. band max:        0.0445559971   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0679018585   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0233458613
 Fermi energy:         0.0669038102

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8392      1.00000
      2      -9.1772      1.00000
      3      -7.5888      1.00000
      4      -7.0765      1.00000
      5      -6.7990      1.00000
      6      -6.5935      1.00000
      7      -6.5787      1.00000
      8      -6.4958      1.00000
      9      -6.3588      1.00000
     10      -6.3559      1.00000
     11      -6.3002      1.00000
     12      -5.9178      1.00000
     13      -5.9138      1.00000
     14      -5.8492      1.00000
     15      -5.7776      1.00000
     16      -5.7631      1.00000
     17      -5.6788      1.00000
     18      -4.6552      1.00000
     19      -4.5438      1.00000
     20      -4.1365      1.00000
     21      -4.0051      1.00000
     22      -3.9686      1.00000
     23      -3.9057      1.00000
     24      -3.7673      1.00000
     25      -3.6395      1.00000
     26      -3.6388      1.00000
     27      -3.5252      1.00000
     28      -3.3251      1.00000
     29      -3.3205      1.00000
     30      -3.1980      1.00000
     31      -3.1961      1.00000
     32      -2.9838      1.00000
     33      -2.9300      1.00000
     34      -2.8655      1.00000
     35      -2.8530      1.00000
     36      -2.4210      1.00000
     37      -2.2653      1.00000
     38      -2.2238      1.00000
     39      -1.9169      1.00000
     40      -1.5549      1.00000
     41      -1.4493      1.00000
     42      -1.4126      1.00000
     43      -1.4044      1.00000
     44      -1.3625      1.00000
     45      -1.3454      1.00000
     46      -1.3102      1.00000
     47      -0.9353      1.00000
     48      -0.7729      1.00000
     49      -0.6889      1.00000
     50      -0.6232      1.00000
     51      -0.3743      1.00000
     52      -0.3389      1.00000
     53      -0.2632      1.00000
     54      -0.2052      1.00000
     55      -0.2009      1.00000
     56      -0.1151      1.00000
     57      -0.1075      1.00000
     58       0.0374      0.79802
     59       0.0679      0.48874
     60       0.0695      0.47038
     61       0.2078      0.00003
     62       0.2566      0.00000
     63       0.2599      0.00000
     64       0.3833      0.00000
     65       0.3835      0.00000
     66       0.3841      0.00000
     67       0.4701      0.00000
     68       0.9784      0.00000
     69       1.1407      0.00000
     70       1.2728      0.00000
     71       1.6143      0.00000
     72       2.7174      0.00000
     73       2.7459      0.00000
     74       2.7765      0.00000
     75       2.7838      0.00000
     76       2.8124      0.00000
     77       2.8495      0.00000
     78       5.2619      0.00000
     79       5.6522      0.00000
     80       5.8514      0.00000
     81       5.8752      0.00000
     82       5.9414      0.00000
     83       6.0670      0.00000
     84       6.0998      0.00000
     85       6.4224      0.00000
     86       6.4589      0.00000
     87       6.8012      0.00000
     88       6.8580      0.00000
     89       7.7452      0.00000
     90       7.9744      0.00000
     91       8.5502      0.00000
     92       9.1838      0.00000
     93       9.4388      0.00000
     94       9.8340      0.00000
     95      10.1619      0.00000
     96      10.6220      0.00000
     97      10.7947      0.00000
     98      10.9221      0.00000
     99      11.0259      0.00000
    100      11.0387      0.00000
    101      11.0885      0.00000
    102      11.1436      0.00000
    103      11.2517      0.00000
    104      11.5452      0.00000
    105      11.9790      0.00000
    106      12.0530      0.00000
    107      12.1212      0.00000
    108      12.2507      0.00000
    109      12.4411      0.00000
    110      12.4938      0.00000
    111      12.5718      0.00000
    112      12.7582      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8377      1.00000
      2      -7.4229      1.00000
      3      -7.3266      1.00000
      4      -6.6796      1.00000
      5      -6.0855      1.00000
      6      -6.0230      1.00000
      7      -5.7188      1.00000
      8      -5.6528      1.00000
      9      -5.5350      1.00000
     10      -5.5261      1.00000
     11      -5.3734      1.00000
     12      -5.3390      1.00000
     13      -5.0556      1.00000
     14      -5.0168      1.00000
     15      -4.8167      1.00000
     16      -4.7205      1.00000
     17      -4.6472      1.00000
     18      -4.6305      1.00000
     19      -4.3982      1.00000
     20      -4.3074      1.00000
     21      -4.2306      1.00000
     22      -4.1835      1.00000
     23      -4.1527      1.00000
     24      -4.1151      1.00000
     25      -3.9521      1.00000
     26      -3.7163      1.00000
     27      -3.6204      1.00000
     28      -3.5952      1.00000
     29      -3.5031      1.00000
     30      -3.3774      1.00000
     31      -3.3400      1.00000
     32      -3.3077      1.00000
     33      -3.1912      1.00000
     34      -3.0582      1.00000
     35      -3.0284      1.00000
     36      -2.9792      1.00000
     37      -2.9489      1.00000
     38      -2.9203      1.00000
     39      -2.8359      1.00000
     40      -2.6622      1.00000
     41      -2.6352      1.00000
     42      -2.5363      1.00000
     43      -2.4317      1.00000
     44      -2.1866      1.00000
     45      -2.1649      1.00000
     46      -2.0832      1.00000
     47      -1.8576      1.00000
     48      -1.8423      1.00000
     49      -1.7576      1.00000
     50      -1.7395      1.00000
     51      -1.6374      1.00000
     52      -1.5917      1.00000
     53      -1.5529      1.00000
     54      -1.4669      1.00000
     55      -1.4490      1.00000
     56      -1.2994      1.00000
     57      -0.9206      1.00000
     58      -0.8824      1.00000
     59      -0.8313      1.00000
     60      -0.7404      1.00000
     61      -0.5400      1.00000
     62      -0.4719      1.00000
     63      -0.2163      1.00000
     64      -0.1353      1.00000
     65      -0.0460      0.99929
     66       0.0355      0.81284
     67       0.1158      0.08351
     68       0.4767      0.00000
     69       1.5069      0.00000
     70       2.0378      0.00000
     71       2.1236      0.00000
     72       2.1824      0.00000
     73       3.0105      0.00000
     74       3.0157      0.00000
     75       4.5494      0.00000
     76       4.6912      0.00000
     77       4.8222      0.00000
     78       5.4481      0.00000
     79       6.3867      0.00000
     80       6.8411      0.00000
     81       7.2769      0.00000
     82       7.4102      0.00000
     83       7.4868      0.00000
     84       7.5910      0.00000
     85       7.8137      0.00000
     86       7.9077      0.00000
     87       7.9810      0.00000
     88       8.0072      0.00000
     89       8.2884      0.00000
     90       8.5858      0.00000
     91       9.1812      0.00000
     92       9.4278      0.00000
     93       9.4776      0.00000
     94       9.6366      0.00000
     95       9.7138      0.00000
     96       9.8664      0.00000
     97       9.9986      0.00000
     98      10.0826      0.00000
     99      10.5078      0.00000
    100      10.6377      0.00000
    101      10.9615      0.00000
    102      11.0885      0.00000
    103      11.4484      0.00000
    104      11.5465      0.00000
    105      11.8715      0.00000
    106      12.1134      0.00000
    107      12.2588      0.00000
    108      12.5276      0.00000
    109      12.5789      0.00000
    110      12.7077      0.00000
    111      12.7871      0.00000
    112      12.8575      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8377      1.00000
      2      -7.4225      1.00000
      3      -7.3327      1.00000
      4      -6.6618      1.00000
      5      -6.0753      1.00000
      6      -6.0583      1.00000
      7      -5.6914      1.00000
      8      -5.6248      1.00000
      9      -5.5314      1.00000
     10      -5.5130      1.00000
     11      -5.3781      1.00000
     12      -5.3296      1.00000
     13      -5.0652      1.00000
     14      -5.0168      1.00000
     15      -4.9106      1.00000
     16      -4.7419      1.00000
     17      -4.6475      1.00000
     18      -4.6157      1.00000
     19      -4.4343      1.00000
     20      -4.3244      1.00000
     21      -4.2162      1.00000
     22      -4.1808      1.00000
     23      -4.1396      1.00000
     24      -4.1014      1.00000
     25      -3.8694      1.00000
     26      -3.7170      1.00000
     27      -3.6289      1.00000
     28      -3.5931      1.00000
     29      -3.4849      1.00000
     30      -3.3763      1.00000
     31      -3.3561      1.00000
     32      -3.3135      1.00000
     33      -3.1936      1.00000
     34      -3.0566      1.00000
     35      -3.0226      1.00000
     36      -2.9863      1.00000
     37      -2.9503      1.00000
     38      -2.9111      1.00000
     39      -2.8135      1.00000
     40      -2.6707      1.00000
     41      -2.6304      1.00000
     42      -2.5368      1.00000
     43      -2.5176      1.00000
     44      -2.1841      1.00000
     45      -2.1654      1.00000
     46      -2.0680      1.00000
     47      -1.8585      1.00000
     48      -1.8413      1.00000
     49      -1.7493      1.00000
     50      -1.7383      1.00000
     51      -1.6390      1.00000
     52      -1.5999      1.00000
     53      -1.5312      1.00000
     54      -1.4686      1.00000
     55      -1.4653      1.00000
     56      -1.2972      1.00000
     57      -0.9219      1.00000
     58      -0.8687      1.00000
     59      -0.8282      1.00000
     60      -0.7434      1.00000
     61      -0.5369      1.00000
     62      -0.4616      1.00000
     63      -0.2225      1.00000
     64      -0.1434      1.00000
     65      -0.0500      0.99953
     66       0.0327      0.83322
     67       0.1282      0.04159
     68       0.4810      0.00000
     69       1.5099      0.00000
     70       2.0382      0.00000
     71       2.1233      0.00000
     72       2.1817      0.00000
     73       3.0084      0.00000
     74       3.0167      0.00000
     75       4.5191      0.00000
     76       4.7146      0.00000
     77       4.8193      0.00000
     78       5.4722      0.00000
     79       6.3982      0.00000
     80       6.8381      0.00000
     81       7.2797      0.00000
     82       7.4359      0.00000
     83       7.4958      0.00000
     84       7.5932      0.00000
     85       7.8019      0.00000
     86       7.9354      0.00000
     87       7.9783      0.00000
     88       7.9919      0.00000
     89       8.3092      0.00000
     90       8.5291      0.00000
     91       9.1257      0.00000
     92       9.3948      0.00000
     93       9.5258      0.00000
     94       9.6494      0.00000
     95       9.7128      0.00000
     96       9.8960      0.00000
     97      10.0067      0.00000
     98      10.0289      0.00000
     99      10.4723      0.00000
    100      10.6305      0.00000
    101      10.9739      0.00000
    102      11.0667      0.00000
    103      11.3646      0.00000
    104      11.6151      0.00000
    105      11.9234      0.00000
    106      12.1480      0.00000
    107      12.3073      0.00000
    108      12.4925      0.00000
    109      12.6834      0.00000
    110      12.7153      0.00000
    111      12.7549      0.00000
    112      12.8384      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8379      1.00000
      2      -7.4235      1.00000
      3      -7.3261      1.00000
      4      -6.6623      1.00000
      5      -6.0884      1.00000
      6      -6.0534      1.00000
      7      -5.7051      1.00000
      8      -5.6428      1.00000
      9      -5.5329      1.00000
     10      -5.5141      1.00000
     11      -5.3874      1.00000
     12      -5.3032      1.00000
     13      -5.0570      1.00000
     14      -5.0120      1.00000
     15      -4.8629      1.00000
     16      -4.7454      1.00000
     17      -4.6517      1.00000
     18      -4.6095      1.00000
     19      -4.4226      1.00000
     20      -4.2752      1.00000
     21      -4.2396      1.00000
     22      -4.1813      1.00000
     23      -4.1321      1.00000
     24      -4.0374      1.00000
     25      -3.9588      1.00000
     26      -3.7931      1.00000
     27      -3.6061      1.00000
     28      -3.5734      1.00000
     29      -3.4813      1.00000
     30      -3.3768      1.00000
     31      -3.3472      1.00000
     32      -3.3091      1.00000
     33      -3.1860      1.00000
     34      -3.0536      1.00000
     35      -3.0303      1.00000
     36      -3.0013      1.00000
     37      -2.9508      1.00000
     38      -2.9198      1.00000
     39      -2.8046      1.00000
     40      -2.6745      1.00000
     41      -2.6562      1.00000
     42      -2.5654      1.00000
     43      -2.5331      1.00000
     44      -2.2202      1.00000
     45      -2.1742      1.00000
     46      -2.1503      1.00000
     47      -1.8571      1.00000
     48      -1.8265      1.00000
     49      -1.7601      1.00000
     50      -1.7378      1.00000
     51      -1.6330      1.00000
     52      -1.5929      1.00000
     53      -1.4668      1.00000
     54      -1.4651      1.00000
     55      -1.4239      1.00000
     56      -1.0618      1.00000
     57      -1.0451      1.00000
     58      -0.9033      1.00000
     59      -0.8497      1.00000
     60      -0.8229      1.00000
     61      -0.5099      1.00000
     62      -0.3737      1.00000
     63      -0.2195      1.00000
     64      -0.1799      1.00000
     65      -0.0495      0.99950
     66       0.0446      0.73634
     67       0.1248      0.05073
     68       0.4761      0.00000
     69       1.5468      0.00000
     70       2.0289      0.00000
     71       2.1130      0.00000
     72       2.1395      0.00000
     73       2.9774      0.00000
     74       3.0251      0.00000
     75       4.5236      0.00000
     76       4.6411      0.00000
     77       4.8228      0.00000
     78       5.4391      0.00000
     79       6.4612      0.00000
     80       6.7557      0.00000
     81       7.4036      0.00000
     82       7.4352      0.00000
     83       7.4613      0.00000
     84       7.4905      0.00000
     85       7.7466      0.00000
     86       7.9306      0.00000
     87       7.9835      0.00000
     88       8.0101      0.00000
     89       8.3077      0.00000
     90       8.6715      0.00000
     91       9.1657      0.00000
     92       9.3684      0.00000
     93       9.5555      0.00000
     94       9.7072      0.00000
     95       9.7778      0.00000
     96       9.8044      0.00000
     97       9.9859      0.00000
     98      10.2243      0.00000
     99      10.4986      0.00000
    100      10.6843      0.00000
    101      11.0263      0.00000
    102      11.1712      0.00000
    103      11.4469      0.00000
    104      11.6761      0.00000
    105      11.8802      0.00000
    106      12.0892      0.00000
    107      12.3829      0.00000
    108      12.4271      0.00000
    109      12.5941      0.00000
    110      12.6976      0.00000
    111      12.8169      0.00000
    112      12.8592      0.00000
 Fermi energy:         0.0669038102

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8265      1.00000
      2      -9.1607      1.00000
      3      -7.5816      1.00000
      4      -7.0309      1.00000
      5      -6.7654      1.00000
      6      -6.5107      1.00000
      7      -6.4878      1.00000
      8      -6.4293      1.00000
      9      -6.3256      1.00000
     10      -6.3231      1.00000
     11      -6.2632      1.00000
     12      -5.8997      1.00000
     13      -5.8961      1.00000
     14      -5.8314      1.00000
     15      -5.7203      1.00000
     16      -5.7048      1.00000
     17      -5.6207      1.00000
     18      -4.6312      1.00000
     19      -4.5232      1.00000
     20      -4.1120      1.00000
     21      -3.9547      1.00000
     22      -3.9057      1.00000
     23      -3.8374      1.00000
     24      -3.6916      1.00000
     25      -3.5159      1.00000
     26      -3.5142      1.00000
     27      -3.4627      1.00000
     28      -3.2716      1.00000
     29      -3.2649      1.00000
     30      -3.1717      1.00000
     31      -3.1696      1.00000
     32      -2.9584      1.00000
     33      -2.8624      1.00000
     34      -2.7985      1.00000
     35      -2.7944      1.00000
     36      -2.3851      1.00000
     37      -2.2419      1.00000
     38      -2.1984      1.00000
     39      -1.8468      1.00000
     40      -1.5230      1.00000
     41      -1.4024      1.00000
     42      -1.3419      1.00000
     43      -1.3332      1.00000
     44      -1.3234      1.00000
     45      -1.2825      1.00000
     46      -1.2367      1.00000
     47      -0.8913      1.00000
     48      -0.7414      1.00000
     49      -0.6593      1.00000
     50      -0.5767      1.00000
     51      -0.3052      1.00000
     52      -0.2732      1.00000
     53      -0.2081      1.00000
     54      -0.1561      1.00000
     55      -0.1513      1.00000
     56      -0.0498      0.99952
     57      -0.0414      0.99891
     58       0.1961      0.00013
     59       0.2078      0.00003
     60       0.2114      0.00002
     61       0.2571      0.00000
     62       0.2924      0.00000
     63       0.2961      0.00000
     64       0.4271      0.00000
     65       0.4647      0.00000
     66       0.4676      0.00000
     67       0.4935      0.00000
     68       0.9963      0.00000
     69       1.1481      0.00000
     70       1.2831      0.00000
     71       1.6304      0.00000
     72       2.7498      0.00000
     73       2.7917      0.00000
     74       2.8111      0.00000
     75       2.8277      0.00000
     76       2.8690      0.00000
     77       2.8909      0.00000
     78       5.2734      0.00000
     79       5.6651      0.00000
     80       5.8733      0.00000
     81       5.9042      0.00000
     82       6.0017      0.00000
     83       6.0934      0.00000
     84       6.1249      0.00000
     85       6.4567      0.00000
     86       6.4931      0.00000
     87       6.8511      0.00000
     88       6.9094      0.00000
     89       7.7775      0.00000
     90       7.9856      0.00000
     91       8.5744      0.00000
     92       9.1961      0.00000
     93       9.4513      0.00000
     94       9.8479      0.00000
     95      10.1880      0.00000
     96      10.6419      0.00000
     97      10.8127      0.00000
     98      10.9350      0.00000
     99      11.0372      0.00000
    100      11.0479      0.00000
    101      11.0985      0.00000
    102      11.1480      0.00000
    103      11.2658      0.00000
    104      11.5479      0.00000
    105      11.9925      0.00000
    106      12.0632      0.00000
    107      12.1310      0.00000
    108      12.2612      0.00000
    109      12.4556      0.00000
    110      12.5047      0.00000
    111      12.5849      0.00000
    112      12.7802      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8251      1.00000
      2      -7.4029      1.00000
      3      -7.3039      1.00000
      4      -6.6680      1.00000
      5      -6.0650      1.00000
      6      -5.9981      1.00000
      7      -5.6687      1.00000
      8      -5.5853      1.00000
      9      -5.4973      1.00000
     10      -5.4799      1.00000
     11      -5.3278      1.00000
     12      -5.2921      1.00000
     13      -4.9695      1.00000
     14      -4.9111      1.00000
     15      -4.7616      1.00000
     16      -4.6763      1.00000
     17      -4.6076      1.00000
     18      -4.5921      1.00000
     19      -4.3627      1.00000
     20      -4.2780      1.00000
     21      -4.1580      1.00000
     22      -4.1216      1.00000
     23      -4.0903      1.00000
     24      -4.0635      1.00000
     25      -3.8859      1.00000
     26      -3.6635      1.00000
     27      -3.5888      1.00000
     28      -3.5469      1.00000
     29      -3.4630      1.00000
     30      -3.3281      1.00000
     31      -3.3091      1.00000
     32      -3.2569      1.00000
     33      -3.1637      1.00000
     34      -3.0161      1.00000
     35      -2.9931      1.00000
     36      -2.9365      1.00000
     37      -2.9121      1.00000
     38      -2.8845      1.00000
     39      -2.7873      1.00000
     40      -2.6176      1.00000
     41      -2.5670      1.00000
     42      -2.4559      1.00000
     43      -2.4012      1.00000
     44      -2.1046      1.00000
     45      -2.0555      1.00000
     46      -2.0023      1.00000
     47      -1.8177      1.00000
     48      -1.7935      1.00000
     49      -1.7215      1.00000
     50      -1.6838      1.00000
     51      -1.5988      1.00000
     52      -1.5359      1.00000
     53      -1.5185      1.00000
     54      -1.4157      1.00000
     55      -1.3846      1.00000
     56      -1.2377      1.00000
     57      -0.8623      1.00000
     58      -0.7940      1.00000
     59      -0.7838      1.00000
     60      -0.6803      1.00000
     61      -0.4930      1.00000
     62      -0.4095      1.00000
     63      -0.1625      1.00000
     64      -0.0800      0.99998
     65       0.0261      0.87558
     66       0.1601      0.00420
     67       0.2089      0.00003
     68       0.5312      0.00000
     69       1.5571      0.00000
     70       2.1120      0.00000
     71       2.1879      0.00000
     72       2.2342      0.00000
     73       3.0351      0.00000
     74       3.0520      0.00000
     75       4.5716      0.00000
     76       4.7229      0.00000
     77       4.8601      0.00000
     78       5.4827      0.00000
     79       6.3972      0.00000
     80       6.8562      0.00000
     81       7.2948      0.00000
     82       7.4493      0.00000
     83       7.5209      0.00000
     84       7.5993      0.00000
     85       7.8227      0.00000
     86       7.9264      0.00000
     87       7.9993      0.00000
     88       8.0312      0.00000
     89       8.3141      0.00000
     90       8.6108      0.00000
     91       9.1958      0.00000
     92       9.4458      0.00000
     93       9.4931      0.00000
     94       9.6508      0.00000
     95       9.7319      0.00000
     96       9.8801      0.00000
     97      10.0136      0.00000
     98      10.0924      0.00000
     99      10.5169      0.00000
    100      10.6623      0.00000
    101      10.9718      0.00000
    102      11.1017      0.00000
    103      11.4628      0.00000
    104      11.5607      0.00000
    105      11.8868      0.00000
    106      12.1323      0.00000
    107      12.2765      0.00000
    108      12.5419      0.00000
    109      12.5924      0.00000
    110      12.7205      0.00000
    111      12.8068      0.00000
    112      12.8750      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8251      1.00000
      2      -7.4026      1.00000
      3      -7.3103      1.00000
      4      -6.6504      1.00000
      5      -6.0554      1.00000
      6      -6.0321      1.00000
      7      -5.6376      1.00000
      8      -5.5630      1.00000
      9      -5.4930      1.00000
     10      -5.4674      1.00000
     11      -5.3324      1.00000
     12      -5.2828      1.00000
     13      -4.9854      1.00000
     14      -4.9104      1.00000
     15      -4.8519      1.00000
     16      -4.6989      1.00000
     17      -4.6098      1.00000
     18      -4.5772      1.00000
     19      -4.3810      1.00000
     20      -4.2951      1.00000
     21      -4.1424      1.00000
     22      -4.1226      1.00000
     23      -4.1077      1.00000
     24      -4.0178      1.00000
     25      -3.8093      1.00000
     26      -3.6702      1.00000
     27      -3.6028      1.00000
     28      -3.5386      1.00000
     29      -3.4477      1.00000
     30      -3.3284      1.00000
     31      -3.3208      1.00000
     32      -3.2581      1.00000
     33      -3.1670      1.00000
     34      -3.0152      1.00000
     35      -2.9874      1.00000
     36      -2.9441      1.00000
     37      -2.9129      1.00000
     38      -2.8748      1.00000
     39      -2.7640      1.00000
     40      -2.6248      1.00000
     41      -2.5670      1.00000
     42      -2.4862      1.00000
     43      -2.4575      1.00000
     44      -2.0958      1.00000
     45      -2.0543      1.00000
     46      -1.9927      1.00000
     47      -1.8127      1.00000
     48      -1.7956      1.00000
     49      -1.7197      1.00000
     50      -1.6770      1.00000
     51      -1.6008      1.00000
     52      -1.5446      1.00000
     53      -1.4973      1.00000
     54      -1.4178      1.00000
     55      -1.3986      1.00000
     56      -1.2352      1.00000
     57      -0.8640      1.00000
     58      -0.7823      1.00000
     59      -0.7779      1.00000
     60      -0.6838      1.00000
     61      -0.4891      1.00000
     62      -0.3996      1.00000
     63      -0.1708      1.00000
     64      -0.0861      0.99999
     65       0.0206      0.90468
     66       0.1593      0.00447
     67       0.2177      0.00001
     68       0.5350      0.00000
     69       1.5610      0.00000
     70       2.1121      0.00000
     71       2.1857      0.00000
     72       2.2340      0.00000
     73       3.0309      0.00000
     74       3.0546      0.00000
     75       4.5425      0.00000
     76       4.7469      0.00000
     77       4.8562      0.00000
     78       5.5042      0.00000
     79       6.4114      0.00000
     80       6.8514      0.00000
     81       7.2997      0.00000
     82       7.4738      0.00000
     83       7.5305      0.00000
     84       7.6002      0.00000
     85       7.8127      0.00000
     86       7.9543      0.00000
     87       7.9964      0.00000
     88       8.0149      0.00000
     89       8.3347      0.00000
     90       8.5522      0.00000
     91       9.1431      0.00000
     92       9.4122      0.00000
     93       9.5425      0.00000
     94       9.6655      0.00000
     95       9.7288      0.00000
     96       9.9074      0.00000
     97      10.0212      0.00000
     98      10.0403      0.00000
     99      10.4827      0.00000
    100      10.6530      0.00000
    101      10.9791      0.00000
    102      11.0841      0.00000
    103      11.3807      0.00000
    104      11.6302      0.00000
    105      11.9389      0.00000
    106      12.1665      0.00000
    107      12.3210      0.00000
    108      12.5070      0.00000
    109      12.6978      0.00000
    110      12.7285      0.00000
    111      12.7732      0.00000
    112      12.8581      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8253      1.00000
      2      -7.4037      1.00000
      3      -7.3040      1.00000
      4      -6.6505      1.00000
      5      -6.0697      1.00000
      6      -6.0280      1.00000
      7      -5.6550      1.00000
      8      -5.5792      1.00000
      9      -5.4921      1.00000
     10      -5.4705      1.00000
     11      -5.3422      1.00000
     12      -5.2561      1.00000
     13      -4.9707      1.00000
     14      -4.9067      1.00000
     15      -4.8065      1.00000
     16      -4.7034      1.00000
     17      -4.6108      1.00000
     18      -4.5719      1.00000
     19      -4.3792      1.00000
     20      -4.2237      1.00000
     21      -4.1833      1.00000
     22      -4.1141      1.00000
     23      -4.0939      1.00000
     24      -3.9696      1.00000
     25      -3.9070      1.00000
     26      -3.7359      1.00000
     27      -3.5779      1.00000
     28      -3.5171      1.00000
     29      -3.4471      1.00000
     30      -3.3247      1.00000
     31      -3.3184      1.00000
     32      -3.2552      1.00000
     33      -3.1593      1.00000
     34      -3.0107      1.00000
     35      -2.9912      1.00000
     36      -2.9591      1.00000
     37      -2.9136      1.00000
     38      -2.8843      1.00000
     39      -2.7549      1.00000
     40      -2.6382      1.00000
     41      -2.6085      1.00000
     42      -2.5158      1.00000
     43      -2.4530      1.00000
     44      -2.1614      1.00000
     45      -2.0707      1.00000
     46      -2.0246      1.00000
     47      -1.8050      1.00000
     48      -1.7918      1.00000
     49      -1.7113      1.00000
     50      -1.6918      1.00000
     51      -1.5960      1.00000
     52      -1.5363      1.00000
     53      -1.4129      1.00000
     54      -1.4065      1.00000
     55      -1.3846      1.00000
     56      -0.9978      1.00000
     57      -0.9834      1.00000
     58      -0.8383      1.00000
     59      -0.7742      1.00000
     60      -0.7689      1.00000
     61      -0.4571      1.00000
     62      -0.3239      1.00000
     63      -0.1646      1.00000
     64      -0.1208      1.00000
     65       0.0225      0.89565
     66       0.1639      0.00305
     67       0.2159      0.00001
     68       0.5302      0.00000
     69       1.5965      0.00000
     70       2.0912      0.00000
     71       2.1765      0.00000
     72       2.1992      0.00000
     73       2.9992      0.00000
     74       3.0630      0.00000
     75       4.5511      0.00000
     76       4.6648      0.00000
     77       4.8610      0.00000
     78       5.4749      0.00000
     79       6.4759      0.00000
     80       6.7679      0.00000
     81       7.4261      0.00000
     82       7.4509      0.00000
     83       7.4924      0.00000
     84       7.5248      0.00000
     85       7.7534      0.00000
     86       7.9479      0.00000
     87       8.0024      0.00000
     88       8.0343      0.00000
     89       8.3330      0.00000
     90       8.6979      0.00000
     91       9.1799      0.00000
     92       9.3866      0.00000
     93       9.5740      0.00000
     94       9.7230      0.00000
     95       9.7916      0.00000
     96       9.8178      0.00000
     97      10.0003      0.00000
     98      10.2343      0.00000
     99      10.5086      0.00000
    100      10.7025      0.00000
    101      11.0422      0.00000
    102      11.1879      0.00000
    103      11.4597      0.00000
    104      11.6875      0.00000
    105      11.8948      0.00000
    106      12.1070      0.00000
    107      12.3989      0.00000
    108      12.4407      0.00000
    109      12.6104      0.00000
    110      12.7104      0.00000
    111      12.8353      0.00000
    112      12.8788      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.004  -6.620   0.003
 -0.003   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.693  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.004  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.006   0.001  -0.005   0.001  -6.773   0.005   0.001
  0.006  -6.503   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.005  -6.502   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.773   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.692   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.604   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.000   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.547   0.017  -0.068  -0.184  -0.008  -1.714  -0.012   0.046   0.008   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.017   4.619   0.070  -0.053  -0.213  -0.010  -2.686  -0.044   0.035   0.040   0.029  -0.011  -0.276  -0.004  -0.000   0.019
 -0.068   0.070   4.467   0.129  -0.039   0.049  -0.045  -2.924  -0.084   0.027   1.042  -0.175   0.004  -0.381  -0.000   0.000
 -0.184  -0.053   0.129   4.574   0.013   0.022   0.035  -0.082  -2.655  -0.007   0.052  -0.021  -0.000  -0.009  -0.278   0.000
 -0.008  -0.213  -0.039   0.013   2.551   0.005   0.028   0.025  -0.009  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.714  -0.010   0.049   0.022   0.005   2.473   0.007  -0.033   0.107  -0.003   0.005  -0.000  -0.001  -0.000   0.055   0.000
 -0.012  -2.686  -0.045   0.035   0.028   0.007   2.639   0.029  -0.024   0.094  -0.015   0.004   0.264   0.002   0.001  -0.019
  0.046  -0.044  -2.924  -0.082   0.025  -0.033   0.029   3.159   0.054  -0.018  -0.832   0.083  -0.003   0.419  -0.000   0.000
  0.008   0.035  -0.084  -2.655  -0.009   0.107  -0.024   0.054   2.618   0.005  -0.028   0.008   0.000   0.005   0.266   0.000
  0.005   0.040   0.027  -0.007  -1.716  -0.003   0.094  -0.018   0.005   2.474   0.001  -0.000   0.056   0.000  -0.001  -0.003
 -0.007   0.029   1.042   0.052  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.000   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000  -0.000  -0.278   0.001   0.055   0.001  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.186   0.027   0.118   0.033   0.063  -0.118  -0.017  -0.073  -0.020  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.064   0.002   0.036   0.007  -0.018  -0.036  -0.001  -0.023  -0.004  -0.002  -0.001   0.001   0.002  -0.001   0.000
  0.118   0.002   0.188  -0.007   0.076  -0.080  -0.001  -0.109   0.004  -0.051   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.033   0.036  -0.007   0.097   0.027  -0.021  -0.023   0.004  -0.057  -0.018  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.007   0.076   0.027   0.113  -0.043  -0.004  -0.047  -0.017  -0.068   0.010  -0.003  -0.000  -0.003  -0.002   0.000
 -0.118  -0.018  -0.080  -0.021  -0.043   0.068   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.001  -0.023  -0.004   0.011   0.015   0.001   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073  -0.001  -0.109   0.004  -0.047   0.048   0.001   0.058  -0.003   0.031  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.020  -0.023   0.004  -0.057  -0.017   0.012   0.014  -0.003   0.029   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.004  -0.051  -0.018  -0.068   0.029   0.002   0.031   0.011   0.035  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.002   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.002  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000   0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.120        -0.119
    CHARGE:  cpu time      0.4123: real time      0.4123
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      2.7318: real time      2.7323
    STRESS:  cpu time      4.4868: real time      4.4873
    FORCOR:  cpu time      0.0610: real time      0.0610
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35566.26939 35486.51430-42233.09207    -0.39261    -0.28343    22.36311
  Hartree 37569.31753 37554.12099-36827.93059    -0.03279    -0.04534     3.10608
  E(xc)    -562.80960  -563.17982  -568.84868    -0.00185    -0.00933     0.10763
  Local  -75348.61481-75277.66233 76730.58026     0.19091     0.11310   -19.23230
  n-local    19.37108    19.56944    19.29419     0.00800    -0.00604    -0.30093
  augment   623.16848   624.83928   665.80829    -0.00223     0.08112    -0.32743
  Kinetic  1843.06540  1865.96159  1952.92632     0.25480     0.18643    -5.68283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.10985   -18.71389     9.86039     0.02423     0.03651     0.03332
  in kB     -56.04306   -54.88184    28.91737     0.07105     0.10707     0.09773
  external pressure =      -27.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.636E-01 0.310E-01 0.187E+04   -.107E+00 -.508E-01 -.187E+04   0.271E-01 0.148E-01 -.118E+01   0.115E-02 0.875E-03 0.697E-02
   -.548E-01 -.151E-01 0.187E+04   0.107E+00 -.383E-01 -.187E+04   -.296E-01 0.342E-01 -.118E+01   -.120E-02 0.268E-03 0.681E-02
   -.398E-01 -.496E-01 0.187E+04   0.111E-01 0.107E+00 -.187E+04   0.192E-01 -.343E-01 -.125E+01   -.547E-03 -.125E-02 0.704E-02
   0.385E-01 0.403E-02 0.187E+04   -.125E-01 -.173E-01 -.187E+04   -.112E-01 0.941E-02 -.232E+01   0.556E-03 0.115E-03 0.561E-02
   0.247E+00 0.181E+01 0.117E+03   -.257E+00 -.220E+01 -.116E+03   0.422E-02 0.391E+00 0.914E+00   -.502E-03 0.199E-03 0.136E-01
   0.730E-01 -.384E+00 0.117E+03   -.600E-01 0.368E+00 -.117E+03   -.158E-01 0.309E-01 0.985E+00   0.496E-03 -.192E-04 0.138E-01
   -.192E+01 -.911E+00 0.117E+03   0.224E+01 0.112E+01 -.117E+03   -.310E+00 -.214E+00 0.797E+00   -.295E-03 0.157E-03 0.134E-01
   0.197E+01 -.630E+00 0.117E+03   -.229E+01 0.816E+00 -.116E+03   0.300E+00 -.198E+00 0.893E+00   0.148E-03 -.318E-03 0.140E-01
   -.367E+01 0.731E+00 -.148E+04   0.384E+01 -.720E+00 0.149E+04   -.204E+00 -.214E-01 -.228E+01   0.622E-02 -.551E-03 0.778E-02
   0.726E+00 -.141E+01 -.160E+04   -.870E+00 0.132E+01 0.160E+04   0.103E+00 0.961E-01 0.670E+00   0.129E-02 -.801E-04 0.789E-02
   -.166E+01 0.133E+01 -.160E+04   0.155E+01 -.132E+01 0.160E+04   0.131E+00 -.361E-01 0.102E+01   0.220E-02 -.414E-03 0.765E-02
   0.125E+01 -.315E+00 -.161E+04   -.123E+01 0.423E+00 0.161E+04   0.171E-02 -.665E-01 0.101E+01   0.259E-03 -.534E-03 0.756E-02
   0.476E+02 -.726E+00 -.139E+04   -.865E+02 0.130E+01 0.140E+04   0.390E+02 -.572E+00 -.109E+02   0.799E-02 0.399E-03 -.215E-02
   -.761E+02 0.101E+01 -.249E+03   0.836E+02 -.111E+01 0.252E+03   -.755E+01 0.102E+00 -.288E+01   -.430E-03 0.593E-04 -.742E-03
 -----------------------------------------------------------------------------------------------
   -.315E+02 0.466E+00 0.155E+02   -.284E-13 -.311E-14 -.256E-11   0.314E+02 -.465E+00 -.156E+02   0.173E-01 -.110E-02 0.109E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.015168     -0.004105     -0.943515
      4.15779      0.80017      8.00000         0.021681     -0.018950     -0.931396
      2.77186      3.20067      8.00000        -0.010007      0.021533     -0.990696
      5.54372      3.20067      8.00000         0.015371     -0.003717     -1.574659
      5.54372      1.60033     10.26321        -0.006348      0.000937      1.153616
      2.77186      1.60033     10.26321        -0.002360      0.014329      0.978792
      6.92965      4.00083     10.26321         0.000649     -0.008297      1.131298
      4.15779      4.00083     10.26321        -0.012508     -0.011953      1.133591
      5.53785      0.00406     12.73277        -0.024293     -0.011316      0.034533
      2.76336      0.00036     12.65870        -0.038919      0.006597      0.012631
      6.91623      2.40695     12.66150         0.019390     -0.027340      0.018919
      4.14668      2.40156     12.66474         0.027810      0.041535      0.016769
      5.43100      0.00966     14.72018         0.052102      0.001590     -0.011848
      3.58395      4.79816     15.04587        -0.027401     -0.000843     -0.028034
 -----------------------------------------------------------------------------------
    total drift:                                0.000479      0.000121      0.000484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26630442 eV

  energy  without entropy=      -80.24090627  energy(sigma->0) =      -80.25360535
 d Force = 0.1611925E-03[ 0.146E-03, 0.176E-03]  d Energy = 0.1639508E-03-0.276E-05
 d Force =-0.7007788E+00[-0.701E+00,-0.701E+00]  d Ewald  =-0.7007792E+00 0.338E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0346: real time      3.0350


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000164  1 .order   -0.000161   -0.000176   -0.000146
  (g-gl).g = 0.490E-03      g.g   = 0.511E-03  gl.gl    = 0.687E-03
 g(Force)  = 0.511E-03   g(Stress)= 0.000E+00 ortho     = 0.134E-04
 gamma     =   0.71320
 trial     =   0.33888
 opt step  =   1.35551  (harmonic =   1.96103) maximal distance =0.00849500
 next E    =   -80.266651   (d E  =  -0.00051)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3612: real time      0.3613
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3343: real time      0.3343
     LOOP+:  cpu time     54.1118: real time     54.1231


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9028: real time      2.9030
     EDDAV:  cpu time      2.2547: real time      2.2552
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3461: real time      0.3462
    MIXING:  cpu time      0.1113: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time      5.7275: real time      5.7284

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3042109E-03  (-0.4117022E-01)
 number of electron     127.0000012 magnetization       1.1567997
 augmentation part       37.9328499 magnetization       0.6011546

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036033 electrons x Angstroem
 Tr[quadrupol]      -638.469400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.449211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15122E-01    rms(broyden)= 0.15086E-01
  rms(prec ) = 0.15437E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67324095
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.49147614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00215579
  PAW double counting   =     11051.39306902   -10745.20554814
  entropy T*S    EENTRO =        -0.02539707
  eigenvalues    EBANDS =      -442.63489913
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26600019 eV

  energy without entropy =      -80.24060312  energy(sigma->0) =      -80.25330165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1213: real time      0.1214
    SETDIJ:  cpu time      2.9037: real time      2.9043
     EDDAV:  cpu time      2.3078: real time      2.3082
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3338
    MIXING:  cpu time      0.1029: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time      5.7703: real time      5.7714

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6497542E-03  (-0.7350324E-03)
 number of electron     127.0000012 magnetization       1.1568187
 augmentation part       37.9341648 magnetization       0.6009204

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036784 electrons x Angstroem
 Tr[quadrupol]      -638.465514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000224 eV
 added-field ion interaction         -0.458577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85228E-02    rms(broyden)= 0.85181E-02
  rms(prec ) = 0.90779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9754
  0.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66386581
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.48939764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00888711
  PAW double counting   =     11051.87800307   -10745.69284194
  entropy T*S    EENTRO =        -0.02542179
  eigenvalues    EBANDS =      -442.63259909
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26664994 eV

  energy without entropy =      -80.24122815  energy(sigma->0) =      -80.25393904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.8973: real time      2.8978
     EDDAV:  cpu time      2.3147: real time      2.3150
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3333: real time      0.3335
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.7602: real time      5.7612

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.4327732E-04  (-0.2885961E-04)
 number of electron     127.0000012 magnetization       1.1565768
 augmentation part       37.9333950 magnetization       0.6031733

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034294 electrons x Angstroem
 Tr[quadrupol]      -638.470234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000195 eV
 added-field ion interaction         -0.427535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92739E-02    rms(broyden)= 0.92733E-02
  rms(prec ) = 0.11803E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  1.1833  0.3621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69493708
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.57675820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00682481
  PAW double counting   =     11052.27728475   -10746.09154120
  entropy T*S    EENTRO =        -0.02548382
  eigenvalues    EBANDS =      -442.57481116
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26669322 eV

  energy without entropy =      -80.24120940  energy(sigma->0) =      -80.25395131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.9021: real time      2.9032
     EDDAV:  cpu time      2.3217: real time      2.3220
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3345: real time      0.3345
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      5.7740: real time      5.7754

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2615788E-04  (-0.2868570E-04)
 number of electron     127.0000012 magnetization       1.1563007
 augmentation part       37.9327038 magnetization       0.6007393

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037621 electrons x Angstroem
 Tr[quadrupol]      -638.468783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000234 eV
 added-field ion interaction         -0.469002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72800E-02    rms(broyden)= 0.72798E-02
  rms(prec ) = 0.97240E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  1.4981  0.5836  0.2226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65342986
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.58850091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00740551
  PAW double counting   =     11052.39301395   -10746.20765694
  entropy T*S    EENTRO =        -0.02528718
  eigenvalues    EBANDS =      -442.52192588
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26666706 eV

  energy without entropy =      -80.24137988  energy(sigma->0) =      -80.25402347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1134
    SETDIJ:  cpu time      2.9031: real time      2.9035
     EDDAV:  cpu time      2.3542: real time      2.3548
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3396: real time      0.3396
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.8167: real time      5.8178

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5199421E-04  (-0.1581049E-04)
 number of electron     127.0000012 magnetization       1.1563126
 augmentation part       37.9336407 magnetization       0.5996273

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035701 electrons x Angstroem
 Tr[quadrupol]      -638.466340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000211 eV
 added-field ion interaction         -0.445075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57581E-02    rms(broyden)= 0.57580E-02
  rms(prec ) = 0.63855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8926
  2.2276  0.8334  0.3201  0.1893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67738099
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.51093074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00835820
  PAW double counting   =     11052.49378093   -10746.31024533
  entropy T*S    EENTRO =        -0.02551682
  eigenvalues    EBANDS =      -442.62229682
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26661506 eV

  energy without entropy =      -80.24109824  energy(sigma->0) =      -80.25385665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9055: real time      2.9058
     EDDAV:  cpu time      2.3227: real time      2.3231
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3331: real time      0.3331
    MIXING:  cpu time      0.1063: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.7790: real time      5.7799

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.7529889E-05  (-0.4381131E-05)
 number of electron     127.0000012 magnetization       1.1561510
 augmentation part       37.9334229 magnetization       0.6015067

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036398 electrons x Angstroem
 Tr[quadrupol]      -638.466794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000219 eV
 added-field ion interaction         -0.453760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16045E-02    rms(broyden)= 0.16044E-02
  rms(prec ) = 0.17357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8641
  2.3418  0.8868  0.5704  0.3362  0.1856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66868744
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.54203438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00888218
  PAW double counting   =     11052.65175225   -10746.46919916
  entropy T*S    EENTRO =        -0.02536907
  eigenvalues    EBANDS =      -442.58218132
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26660753 eV

  energy without entropy =      -80.24123847  energy(sigma->0) =      -80.25392300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1107
    SETDIJ:  cpu time      2.9091: real time      2.9096
     EDDAV:  cpu time      2.4264: real time      2.4268
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3472: real time      0.3473
    MIXING:  cpu time      0.1113: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time      5.9054: real time      5.9065

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2859459E-05  (-0.5653657E-06)
 number of electron     127.0000012 magnetization       1.1561179
 augmentation part       37.9333097 magnetization       0.6007213

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036359 electrons x Angstroem
 Tr[quadrupol]      -638.466694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000219 eV
 added-field ion interaction         -0.453281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90378E-03    rms(broyden)= 0.90377E-03
  rms(prec ) = 0.99218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.3406  0.8453  0.7208  0.1863  0.3554  0.3554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66916691
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.54046610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00861744
  PAW double counting   =     11052.65760794   -10746.47504714
  entropy T*S    EENTRO =        -0.02542857
  eigenvalues    EBANDS =      -442.58390969
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26660468 eV

  energy without entropy =      -80.24117610  energy(sigma->0) =      -80.25389039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.9059: real time      2.9067
     EDDAV:  cpu time      1.9063: real time      1.9066
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9250: real time      4.9262

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5343245E-06  (-0.1039675E-06)
 number of electron     127.0000012 magnetization       1.1561179
 augmentation part       37.9333097 magnetization       0.6007213

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036330 electrons x Angstroem
 Tr[quadrupol]      -638.466614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000219 eV
 added-field ion interaction         -0.452907 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66954100
  Ewald energy   TEWEN  =     28821.80488170
  -Hartree energ DENC   =    -38297.53923121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00851244
  PAW double counting   =     11052.64665185   -10746.46407512
  entropy T*S    EENTRO =        -0.02540329
  eigenvalues    EBANDS =      -442.58545541
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26660521 eV

  energy without entropy =      -80.24120192  energy(sigma->0) =      -80.25390356


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7397       2 -73.7456       3 -73.7462       4 -73.7697       5 -74.1230
       6 -73.9446       7 -74.1209       8 -74.1163       9 -74.6360      10 -73.6367
      11 -73.6348      12 -73.6250      13 -75.2033      14 -38.9748
 
 
 
 E-fermi :   0.0669     XC(G=0):  -5.6164     alpha+bet : -5.6947

 val. band max:        0.0448043408   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0678443420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0230400012
 Fermi energy:         0.0668517153

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8528      1.00000
      2      -9.1772      1.00000
      3      -7.5888      1.00000
      4      -7.0770      1.00000
      5      -6.8082      1.00000
      6      -6.5937      1.00000
      7      -6.5787      1.00000
      8      -6.4989      1.00000
      9      -6.3589      1.00000
     10      -6.3561      1.00000
     11      -6.3022      1.00000
     12      -5.9182      1.00000
     13      -5.9141      1.00000
     14      -5.8496      1.00000
     15      -5.7779      1.00000
     16      -5.7634      1.00000
     17      -5.6804      1.00000
     18      -4.6622      1.00000
     19      -4.5472      1.00000
     20      -4.1369      1.00000
     21      -4.0043      1.00000
     22      -3.9690      1.00000
     23      -3.9070      1.00000
     24      -3.7664      1.00000
     25      -3.6395      1.00000
     26      -3.6387      1.00000
     27      -3.5225      1.00000
     28      -3.3252      1.00000
     29      -3.3205      1.00000
     30      -3.1982      1.00000
     31      -3.1963      1.00000
     32      -2.9848      1.00000
     33      -2.9308      1.00000
     34      -2.8642      1.00000
     35      -2.8528      1.00000
     36      -2.4245      1.00000
     37      -2.2654      1.00000
     38      -2.2252      1.00000
     39      -1.9191      1.00000
     40      -1.5539      1.00000
     41      -1.4496      1.00000
     42      -1.4135      1.00000
     43      -1.4035      1.00000
     44      -1.3634      1.00000
     45      -1.3456      1.00000
     46      -1.3086      1.00000
     47      -0.9355      1.00000
     48      -0.7733      1.00000
     49      -0.6887      1.00000
     50      -0.6238      1.00000
     51      -0.3746      1.00000
     52      -0.3388      1.00000
     53      -0.2635      1.00000
     54      -0.2057      1.00000
     55      -0.2010      1.00000
     56      -0.1160      1.00000
     57      -0.1069      1.00000
     58       0.0375      0.79705
     59       0.0678      0.48880
     60       0.0696      0.46906
     61       0.2083      0.00003
     62       0.2561      0.00000
     63       0.2596      0.00000
     64       0.3831      0.00000
     65       0.3835      0.00000
     66       0.3840      0.00000
     67       0.4700      0.00000
     68       0.9783      0.00000
     69       1.1409      0.00000
     70       1.2736      0.00000
     71       1.6160      0.00000
     72       2.7169      0.00000
     73       2.7452      0.00000
     74       2.7763      0.00000
     75       2.7839      0.00000
     76       2.8131      0.00000
     77       2.8504      0.00000
     78       5.2822      0.00000
     79       5.6620      0.00000
     80       5.8534      0.00000
     81       5.8740      0.00000
     82       5.9415      0.00000
     83       6.0680      0.00000
     84       6.0992      0.00000
     85       6.4305      0.00000
     86       6.5149      0.00000
     87       6.8036      0.00000
     88       6.8582      0.00000
     89       7.7526      0.00000
     90       8.0152      0.00000
     91       8.5705      0.00000
     92       9.1882      0.00000
     93       9.4386      0.00000
     94       9.8395      0.00000
     95      10.1647      0.00000
     96      10.6232      0.00000
     97      10.8010      0.00000
     98      10.9377      0.00000
     99      11.0299      0.00000
    100      11.0398      0.00000
    101      11.0908      0.00000
    102      11.1474      0.00000
    103      11.2781      0.00000
    104      11.5596      0.00000
    105      11.9993      0.00000
    106      12.0807      0.00000
    107      12.1492      0.00000
    108      12.2897      0.00000
    109      12.4731      0.00000
    110      12.5340      0.00000
    111      12.6220      0.00000
    112      12.8052      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8513      1.00000
      2      -7.4249      1.00000
      3      -7.3264      1.00000
      4      -6.6926      1.00000
      5      -6.0859      1.00000
      6      -6.0245      1.00000
      7      -5.7198      1.00000
      8      -5.6533      1.00000
      9      -5.5366      1.00000
     10      -5.5262      1.00000
     11      -5.3734      1.00000
     12      -5.3394      1.00000
     13      -5.0552      1.00000
     14      -5.0168      1.00000
     15      -4.8158      1.00000
     16      -4.7203      1.00000
     17      -4.6474      1.00000
     18      -4.6301      1.00000
     19      -4.4017      1.00000
     20      -4.3085      1.00000
     21      -4.2306      1.00000
     22      -4.1849      1.00000
     23      -4.1537      1.00000
     24      -4.1138      1.00000
     25      -3.9540      1.00000
     26      -3.7165      1.00000
     27      -3.6255      1.00000
     28      -3.5944      1.00000
     29      -3.5060      1.00000
     30      -3.3770      1.00000
     31      -3.3393      1.00000
     32      -3.3076      1.00000
     33      -3.1908      1.00000
     34      -3.0578      1.00000
     35      -3.0289      1.00000
     36      -2.9786      1.00000
     37      -2.9494      1.00000
     38      -2.9209      1.00000
     39      -2.8358      1.00000
     40      -2.6619      1.00000
     41      -2.6362      1.00000
     42      -2.5365      1.00000
     43      -2.4282      1.00000
     44      -2.1865      1.00000
     45      -2.1652      1.00000
     46      -2.0843      1.00000
     47      -1.8570      1.00000
     48      -1.8422      1.00000
     49      -1.7587      1.00000
     50      -1.7394      1.00000
     51      -1.6376      1.00000
     52      -1.5917      1.00000
     53      -1.5550      1.00000
     54      -1.4670      1.00000
     55      -1.4465      1.00000
     56      -1.2996      1.00000
     57      -0.9215      1.00000
     58      -0.8828      1.00000
     59      -0.8319      1.00000
     60      -0.7395      1.00000
     61      -0.5411      1.00000
     62      -0.4723      1.00000
     63      -0.2161      1.00000
     64      -0.1350      1.00000
     65      -0.0456      0.99926
     66       0.0368      0.80230
     67       0.1146      0.08824
     68       0.4763      0.00000
     69       1.5051      0.00000
     70       2.0375      0.00000
     71       2.1237      0.00000
     72       2.1829      0.00000
     73       3.0113      0.00000
     74       3.0160      0.00000
     75       4.5467      0.00000
     76       4.6905      0.00000
     77       4.8214      0.00000
     78       5.4522      0.00000
     79       6.3974      0.00000
     80       6.8556      0.00000
     81       7.2906      0.00000
     82       7.4088      0.00000
     83       7.4844      0.00000
     84       7.6069      0.00000
     85       7.8613      0.00000
     86       7.9670      0.00000
     87       7.9884      0.00000
     88       8.0195      0.00000
     89       8.2915      0.00000
     90       8.5963      0.00000
     91       9.1992      0.00000
     92       9.4486      0.00000
     93       9.4878      0.00000
     94       9.6611      0.00000
     95       9.7304      0.00000
     96       9.8896      0.00000
     97      10.0217      0.00000
     98      10.1045      0.00000
     99      10.5169      0.00000
    100      10.6511      0.00000
    101      11.0220      0.00000
    102      11.1516      0.00000
    103      11.4602      0.00000
    104      11.5581      0.00000
    105      11.8940      0.00000
    106      12.1282      0.00000
    107      12.2760      0.00000
    108      12.5473      0.00000
    109      12.6031      0.00000
    110      12.7339      0.00000
    111      12.8054      0.00000
    112      12.8696      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8513      1.00000
      2      -7.4232      1.00000
      3      -7.3331      1.00000
      4      -6.6753      1.00000
      5      -6.0756      1.00000
      6      -6.0588      1.00000
      7      -5.6904      1.00000
      8      -5.6249      1.00000
      9      -5.5309      1.00000
     10      -5.5133      1.00000
     11      -5.3785      1.00000
     12      -5.3294      1.00000
     13      -5.0648      1.00000
     14      -5.0171      1.00000
     15      -4.9128      1.00000
     16      -4.7426      1.00000
     17      -4.6490      1.00000
     18      -4.6153      1.00000
     19      -4.4362      1.00000
     20      -4.3253      1.00000
     21      -4.2163      1.00000
     22      -4.1810      1.00000
     23      -4.1408      1.00000
     24      -4.1016      1.00000
     25      -3.8694      1.00000
     26      -3.7198      1.00000
     27      -3.6276      1.00000
     28      -3.5957      1.00000
     29      -3.4894      1.00000
     30      -3.3772      1.00000
     31      -3.3585      1.00000
     32      -3.3139      1.00000
     33      -3.1947      1.00000
     34      -3.0572      1.00000
     35      -3.0229      1.00000
     36      -2.9870      1.00000
     37      -2.9501      1.00000
     38      -2.9117      1.00000
     39      -2.8136      1.00000
     40      -2.6718      1.00000
     41      -2.6293      1.00000
     42      -2.5367      1.00000
     43      -2.5147      1.00000
     44      -2.1846      1.00000
     45      -2.1653      1.00000
     46      -2.0668      1.00000
     47      -1.8587      1.00000
     48      -1.8425      1.00000
     49      -1.7495      1.00000
     50      -1.7384      1.00000
     51      -1.6395      1.00000
     52      -1.6001      1.00000
     53      -1.5313      1.00000
     54      -1.4687      1.00000
     55      -1.4656      1.00000
     56      -1.2977      1.00000
     57      -0.9214      1.00000
     58      -0.8684      1.00000
     59      -0.8281      1.00000
     60      -0.7440      1.00000
     61      -0.5359      1.00000
     62      -0.4615      1.00000
     63      -0.2233      1.00000
     64      -0.1433      1.00000
     65      -0.0506      0.99955
     66       0.0313      0.84236
     67       0.1288      0.03976
     68       0.4852      0.00000
     69       1.5088      0.00000
     70       2.0382      0.00000
     71       2.1236      0.00000
     72       2.1839      0.00000
     73       3.0088      0.00000
     74       3.0163      0.00000
     75       4.5183      0.00000
     76       4.7146      0.00000
     77       4.8183      0.00000
     78       5.4752      0.00000
     79       6.4088      0.00000
     80       6.8519      0.00000
     81       7.2924      0.00000
     82       7.4371      0.00000
     83       7.4981      0.00000
     84       7.6102      0.00000
     85       7.8524      0.00000
     86       7.9823      0.00000
     87       7.9871      0.00000
     88       8.0116      0.00000
     89       8.3085      0.00000
     90       8.5403      0.00000
     91       9.1358      0.00000
     92       9.4148      0.00000
     93       9.5414      0.00000
     94       9.6671      0.00000
     95       9.7353      0.00000
     96       9.9170      0.00000
     97      10.0254      0.00000
     98      10.0468      0.00000
     99      10.4851      0.00000
    100      10.6433      0.00000
    101      11.0343      0.00000
    102      11.1328      0.00000
    103      11.3812      0.00000
    104      11.6274      0.00000
    105      11.9367      0.00000
    106      12.1623      0.00000
    107      12.3283      0.00000
    108      12.5128      0.00000
    109      12.7088      0.00000
    110      12.7378      0.00000
    111      12.7805      0.00000
    112      12.8481      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8515      1.00000
      2      -7.4242      1.00000
      3      -7.3262      1.00000
      4      -6.6754      1.00000
      5      -6.0906      1.00000
      6      -6.0537      1.00000
      7      -5.7043      1.00000
      8      -5.6430      1.00000
      9      -5.5339      1.00000
     10      -5.5144      1.00000
     11      -5.3876      1.00000
     12      -5.3033      1.00000
     13      -5.0568      1.00000
     14      -5.0124      1.00000
     15      -4.8621      1.00000
     16      -4.7458      1.00000
     17      -4.6529      1.00000
     18      -4.6088      1.00000
     19      -4.4256      1.00000
     20      -4.2781      1.00000
     21      -4.2390      1.00000
     22      -4.1815      1.00000
     23      -4.1331      1.00000
     24      -4.0379      1.00000
     25      -3.9597      1.00000
     26      -3.7953      1.00000
     27      -3.6088      1.00000
     28      -3.5747      1.00000
     29      -3.4825      1.00000
     30      -3.3771      1.00000
     31      -3.3485      1.00000
     32      -3.3092      1.00000
     33      -3.1863      1.00000
     34      -3.0535      1.00000
     35      -3.0303      1.00000
     36      -3.0014      1.00000
     37      -2.9508      1.00000
     38      -2.9204      1.00000
     39      -2.8051      1.00000
     40      -2.6757      1.00000
     41      -2.6549      1.00000
     42      -2.5622      1.00000
     43      -2.5329      1.00000
     44      -2.2207      1.00000
     45      -2.1741      1.00000
     46      -2.1502      1.00000
     47      -1.8571      1.00000
     48      -1.8270      1.00000
     49      -1.7608      1.00000
     50      -1.7381      1.00000
     51      -1.6332      1.00000
     52      -1.5931      1.00000
     53      -1.4677      1.00000
     54      -1.4651      1.00000
     55      -1.4233      1.00000
     56      -1.0619      1.00000
     57      -1.0448      1.00000
     58      -0.9035      1.00000
     59      -0.8499      1.00000
     60      -0.8228      1.00000
     61      -0.5105      1.00000
     62      -0.3732      1.00000
     63      -0.2198      1.00000
     64      -0.1802      1.00000
     65      -0.0498      0.99951
     66       0.0448      0.73355
     67       0.1248      0.05058
     68       0.4779      0.00000
     69       1.5462      0.00000
     70       2.0289      0.00000
     71       2.1141      0.00000
     72       2.1394      0.00000
     73       2.9774      0.00000
     74       3.0254      0.00000
     75       4.5232      0.00000
     76       4.6405      0.00000
     77       4.8218      0.00000
     78       5.4424      0.00000
     79       6.4710      0.00000
     80       6.7685      0.00000
     81       7.4137      0.00000
     82       7.4450      0.00000
     83       7.4696      0.00000
     84       7.4923      0.00000
     85       7.8033      0.00000
     86       7.9819      0.00000
     87       8.0018      0.00000
     88       8.0129      0.00000
     89       8.3074      0.00000
     90       8.6809      0.00000
     91       9.1886      0.00000
     92       9.3846      0.00000
     93       9.5632      0.00000
     94       9.7348      0.00000
     95       9.7849      0.00000
     96       9.8428      0.00000
     97      10.0022      0.00000
     98      10.2407      0.00000
     99      10.5143      0.00000
    100      10.6953      0.00000
    101      11.0954      0.00000
    102      11.2333      0.00000
    103      11.4513      0.00000
    104      11.6894      0.00000
    105      11.8994      0.00000
    106      12.1051      0.00000
    107      12.3945      0.00000
    108      12.4552      0.00000
    109      12.6076      0.00000
    110      12.7242      0.00000
    111      12.8409      0.00000
    112      12.8672      0.00000
 Fermi energy:         0.0668517153

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8403      1.00000
      2      -9.1607      1.00000
      3      -7.5816      1.00000
      4      -7.0315      1.00000
      5      -6.7757      1.00000
      6      -6.5107      1.00000
      7      -6.4879      1.00000
      8      -6.4316      1.00000
      9      -6.3258      1.00000
     10      -6.3233      1.00000
     11      -6.2653      1.00000
     12      -5.9001      1.00000
     13      -5.8964      1.00000
     14      -5.8317      1.00000
     15      -5.7207      1.00000
     16      -5.7051      1.00000
     17      -5.6221      1.00000
     18      -4.6384      1.00000
     19      -4.5265      1.00000
     20      -4.1123      1.00000
     21      -3.9537      1.00000
     22      -3.9062      1.00000
     23      -3.8388      1.00000
     24      -3.6905      1.00000
     25      -3.5159      1.00000
     26      -3.5142      1.00000
     27      -3.4606      1.00000
     28      -3.2718      1.00000
     29      -3.2648      1.00000
     30      -3.1720      1.00000
     31      -3.1698      1.00000
     32      -2.9591      1.00000
     33      -2.8633      1.00000
     34      -2.7983      1.00000
     35      -2.7934      1.00000
     36      -2.3883      1.00000
     37      -2.2419      1.00000
     38      -2.2000      1.00000
     39      -1.8493      1.00000
     40      -1.5219      1.00000
     41      -1.4027      1.00000
     42      -1.3431      1.00000
     43      -1.3323      1.00000
     44      -1.3236      1.00000
     45      -1.2831      1.00000
     46      -1.2355      1.00000
     47      -0.8914      1.00000
     48      -0.7419      1.00000
     49      -0.6591      1.00000
     50      -0.5773      1.00000
     51      -0.3056      1.00000
     52      -0.2733      1.00000
     53      -0.2085      1.00000
     54      -0.1568      1.00000
     55      -0.1511      1.00000
     56      -0.0510      0.99957
     57      -0.0408      0.99883
     58       0.1963      0.00013
     59       0.2072      0.00004
     60       0.2115      0.00002
     61       0.2574      0.00000
     62       0.2919      0.00000
     63       0.2958      0.00000
     64       0.4270      0.00000
     65       0.4644      0.00000
     66       0.4675      0.00000
     67       0.4935      0.00000
     68       0.9962      0.00000
     69       1.1484      0.00000
     70       1.2839      0.00000
     71       1.6321      0.00000
     72       2.7492      0.00000
     73       2.7907      0.00000
     74       2.8123      0.00000
     75       2.8273      0.00000
     76       2.8696      0.00000
     77       2.8913      0.00000
     78       5.2692      0.00000
     79       5.6629      0.00000
     80       5.8725      0.00000
     81       5.9031      0.00000
     82       6.0016      0.00000
     83       6.0924      0.00000
     84       6.1244      0.00000
     85       6.4351      0.00000
     86       6.4896      0.00000
     87       6.8485      0.00000
     88       6.9094      0.00000
     89       7.7789      0.00000
     90       7.9750      0.00000
     91       8.5662      0.00000
     92       9.1968      0.00000
     93       9.4510      0.00000
     94       9.8511      0.00000
     95      10.1884      0.00000
     96      10.6422      0.00000
     97      10.8102      0.00000
     98      10.9337      0.00000
     99      11.0351      0.00000
    100      11.0463      0.00000
    101      11.0972      0.00000
    102      11.1455      0.00000
    103      11.2561      0.00000
    104      11.5498      0.00000
    105      11.9865      0.00000
    106      12.0519      0.00000
    107      12.1210      0.00000
    108      12.2457      0.00000
    109      12.4398      0.00000
    110      12.4891      0.00000
    111      12.5683      0.00000
    112      12.7574      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8388      1.00000
      2      -7.4049      1.00000
      3      -7.3037      1.00000
      4      -6.6810      1.00000
      5      -6.0654      1.00000
      6      -5.9997      1.00000
      7      -5.6694      1.00000
      8      -5.5859      1.00000
      9      -5.4988      1.00000
     10      -5.4800      1.00000
     11      -5.3279      1.00000
     12      -5.2926      1.00000
     13      -4.9692      1.00000
     14      -4.9113      1.00000
     15      -4.7611      1.00000
     16      -4.6759      1.00000
     17      -4.6078      1.00000
     18      -4.5917      1.00000
     19      -4.3667      1.00000
     20      -4.2791      1.00000
     21      -4.1579      1.00000
     22      -4.1224      1.00000
     23      -4.0917      1.00000
     24      -4.0624      1.00000
     25      -3.8877      1.00000
     26      -3.6636      1.00000
     27      -3.5937      1.00000
     28      -3.5461      1.00000
     29      -3.4660      1.00000
     30      -3.3275      1.00000
     31      -3.3088      1.00000
     32      -3.2567      1.00000
     33      -3.1636      1.00000
     34      -3.0159      1.00000
     35      -2.9937      1.00000
     36      -2.9358      1.00000
     37      -2.9126      1.00000
     38      -2.8851      1.00000
     39      -2.7873      1.00000
     40      -2.6174      1.00000
     41      -2.5681      1.00000
     42      -2.4562      1.00000
     43      -2.3974      1.00000
     44      -2.1052      1.00000
     45      -2.0564      1.00000
     46      -2.0027      1.00000
     47      -1.8170      1.00000
     48      -1.7938      1.00000
     49      -1.7209      1.00000
     50      -1.6853      1.00000
     51      -1.5989      1.00000
     52      -1.5357      1.00000
     53      -1.5209      1.00000
     54      -1.4157      1.00000
     55      -1.3824      1.00000
     56      -1.2379      1.00000
     57      -0.8632      1.00000
     58      -0.7944      1.00000
     59      -0.7844      1.00000
     60      -0.6794      1.00000
     61      -0.4942      1.00000
     62      -0.4101      1.00000
     63      -0.1623      1.00000
     64      -0.0797      0.99998
     65       0.0265      0.87319
     66       0.1612      0.00382
     67       0.2084      0.00003
     68       0.5303      0.00000
     69       1.5553      0.00000
     70       2.1117      0.00000
     71       2.1884      0.00000
     72       2.2343      0.00000
     73       3.0354      0.00000
     74       3.0528      0.00000
     75       4.5689      0.00000
     76       4.7222      0.00000
     77       4.8594      0.00000
     78       5.4866      0.00000
     79       6.4008      0.00000
     80       6.8502      0.00000
     81       7.2886      0.00000
     82       7.4477      0.00000
     83       7.5183      0.00000
     84       7.5988      0.00000
     85       7.8037      0.00000
     86       7.8992      0.00000
     87       7.9950      0.00000
     88       8.0294      0.00000
     89       8.3140      0.00000
     90       8.6089      0.00000
     91       9.1926      0.00000
     92       9.4402      0.00000
     93       9.4940      0.00000
     94       9.6421      0.00000
     95       9.7294      0.00000
     96       9.8731      0.00000
     97      10.0067      0.00000
     98      10.0872      0.00000
     99      10.5157      0.00000
    100      10.6526      0.00000
    101      10.9478      0.00000
    102      11.0763      0.00000
    103      11.4583      0.00000
    104      11.5576      0.00000
    105      11.8819      0.00000
    106      12.1274      0.00000
    107      12.2692      0.00000
    108      12.5322      0.00000
    109      12.5868      0.00000
    110      12.7121      0.00000
    111      12.7981      0.00000
    112      12.8682      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8389      1.00000
      2      -7.4034      1.00000
      3      -7.3107      1.00000
      4      -6.6639      1.00000
      5      -6.0558      1.00000
      6      -6.0325      1.00000
      7      -5.6366      1.00000
      8      -5.5630      1.00000
      9      -5.4927      1.00000
     10      -5.4678      1.00000
     11      -5.3330      1.00000
     12      -5.2826      1.00000
     13      -4.9852      1.00000
     14      -4.9107      1.00000
     15      -4.8540      1.00000
     16      -4.6997      1.00000
     17      -4.6112      1.00000
     18      -4.5769      1.00000
     19      -4.3830      1.00000
     20      -4.2959      1.00000
     21      -4.1433      1.00000
     22      -4.1231      1.00000
     23      -4.1083      1.00000
     24      -4.0180      1.00000
     25      -3.8091      1.00000
     26      -3.6735      1.00000
     27      -3.6014      1.00000
     28      -3.5409      1.00000
     29      -3.4518      1.00000
     30      -3.3304      1.00000
     31      -3.3220      1.00000
     32      -3.2587      1.00000
     33      -3.1681      1.00000
     34      -3.0158      1.00000
     35      -2.9876      1.00000
     36      -2.9450      1.00000
     37      -2.9129      1.00000
     38      -2.8753      1.00000
     39      -2.7639      1.00000
     40      -2.6261      1.00000
     41      -2.5660      1.00000
     42      -2.4832      1.00000
     43      -2.4575      1.00000
     44      -2.0965      1.00000
     45      -2.0540      1.00000
     46      -1.9916      1.00000
     47      -1.8134      1.00000
     48      -1.7963      1.00000
     49      -1.7208      1.00000
     50      -1.6765      1.00000
     51      -1.6012      1.00000
     52      -1.5452      1.00000
     53      -1.4970      1.00000
     54      -1.4181      1.00000
     55      -1.3991      1.00000
     56      -1.2357      1.00000
     57      -0.8636      1.00000
     58      -0.7819      1.00000
     59      -0.7781      1.00000
     60      -0.6844      1.00000
     61      -0.4882      1.00000
     62      -0.3994      1.00000
     63      -0.1718      1.00000
     64      -0.0861      0.99999
     65       0.0198      0.90851
     66       0.1582      0.00490
     67       0.2180      0.00001
     68       0.5391      0.00000
     69       1.5599      0.00000
     70       2.1123      0.00000
     71       2.1858      0.00000
     72       2.2361      0.00000
     73       3.0309      0.00000
     74       3.0545      0.00000
     75       4.5417      0.00000
     76       4.7469      0.00000
     77       4.8551      0.00000
     78       5.5070      0.00000
     79       6.4147      0.00000
     80       6.8449      0.00000
     81       7.2949      0.00000
     82       7.4741      0.00000
     83       7.5325      0.00000
     84       7.5976      0.00000
     85       7.7930      0.00000
     86       7.9268      0.00000
     87       7.9922      0.00000
     88       8.0125      0.00000
     89       8.3322      0.00000
     90       8.5534      0.00000
     91       9.1393      0.00000
     92       9.4046      0.00000
     93       9.5392      0.00000
     94       9.6580      0.00000
     95       9.7206      0.00000
     96       9.8988      0.00000
     97      10.0131      0.00000
     98      10.0343      0.00000
     99      10.4823      0.00000
    100      10.6492      0.00000
    101      10.9586      0.00000
    102      11.0565      0.00000
    103      11.3712      0.00000
    104      11.6257      0.00000
    105      11.9363      0.00000
    106      12.1619      0.00000
    107      12.3160      0.00000
    108      12.5000      0.00000
    109      12.6872      0.00000
    110      12.7200      0.00000
    111      12.7641      0.00000
    112      12.8572      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8391      1.00000
      2      -7.4045      1.00000
      3      -7.3041      1.00000
      4      -6.6637      1.00000
      5      -6.0719      1.00000
      6      -6.0282      1.00000
      7      -5.6541      1.00000
      8      -5.5795      1.00000
      9      -5.4933      1.00000
     10      -5.4706      1.00000
     11      -5.3425      1.00000
     12      -5.2562      1.00000
     13      -4.9703      1.00000
     14      -4.9072      1.00000
     15      -4.8060      1.00000
     16      -4.7037      1.00000
     17      -4.6119      1.00000
     18      -4.5711      1.00000
     19      -4.3829      1.00000
     20      -4.2256      1.00000
     21      -4.1837      1.00000
     22      -4.1145      1.00000
     23      -4.0950      1.00000
     24      -3.9696      1.00000
     25      -3.9082      1.00000
     26      -3.7380      1.00000
     27      -3.5801      1.00000
     28      -3.5181      1.00000
     29      -3.4486      1.00000
     30      -3.3248      1.00000
     31      -3.3198      1.00000
     32      -3.2553      1.00000
     33      -3.1596      1.00000
     34      -3.0108      1.00000
     35      -2.9913      1.00000
     36      -2.9591      1.00000
     37      -2.9137      1.00000
     38      -2.8850      1.00000
     39      -2.7555      1.00000
     40      -2.6390      1.00000
     41      -2.6068      1.00000
     42      -2.5134      1.00000
     43      -2.4530      1.00000
     44      -2.1619      1.00000
     45      -2.0706      1.00000
     46      -2.0246      1.00000
     47      -1.8049      1.00000
     48      -1.7924      1.00000
     49      -1.7117      1.00000
     50      -1.6924      1.00000
     51      -1.5962      1.00000
     52      -1.5365      1.00000
     53      -1.4130      1.00000
     54      -1.4082      1.00000
     55      -1.3832      1.00000
     56      -0.9980      1.00000
     57      -0.9831      1.00000
     58      -0.8384      1.00000
     59      -0.7743      1.00000
     60      -0.7692      1.00000
     61      -0.4576      1.00000
     62      -0.3236      1.00000
     63      -0.1649      1.00000
     64      -0.1211      1.00000
     65       0.0220      0.89786
     66       0.1639      0.00303
     67       0.2160      0.00001
     68       0.5317      0.00000
     69       1.5959      0.00000
     70       2.0914      0.00000
     71       2.1773      0.00000
     72       2.1990      0.00000
     73       2.9992      0.00000
     74       3.0634      0.00000
     75       4.5507      0.00000
     76       4.6642      0.00000
     77       4.8601      0.00000
     78       5.4779      0.00000
     79       6.4784      0.00000
     80       6.7634      0.00000
     81       7.4223      0.00000
     82       7.4483      0.00000
     83       7.4921      0.00000
     84       7.5243      0.00000
     85       7.7341      0.00000
     86       7.9186      0.00000
     87       8.0008      0.00000
     88       8.0338      0.00000
     89       8.3307      0.00000
     90       8.6962      0.00000
     91       9.1729      0.00000
     92       9.3808      0.00000
     93       9.5697      0.00000
     94       9.7130      0.00000
     95       9.7877      0.00000
     96       9.8073      0.00000
     97       9.9942      0.00000
     98      10.2314      0.00000
     99      10.5038      0.00000
    100      10.6992      0.00000
    101      11.0128      0.00000
    102      11.1620      0.00000
    103      11.4577      0.00000
    104      11.6863      0.00000
    105      11.8919      0.00000
    106      12.1019      0.00000
    107      12.3941      0.00000
    108      12.4314      0.00000
    109      12.6054      0.00000
    110      12.6993      0.00000
    111      12.8247      0.00000
    112      12.8769      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.004  -6.620   0.003
 -0.003   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.005  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.005  -6.693  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.004  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.085
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.006   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.006  -6.503   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.005  -6.501   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.604   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.773   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.549   0.016  -0.067  -0.184  -0.007  -1.716  -0.012   0.045   0.007   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.016   4.619   0.070  -0.054  -0.213  -0.009  -2.686  -0.044   0.036   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.067   0.070   4.468   0.128  -0.037   0.048  -0.046  -2.924  -0.083   0.026   1.042  -0.175   0.004  -0.381  -0.000   0.000
 -0.184  -0.054   0.128   4.575   0.012   0.022   0.036  -0.081  -2.656  -0.006   0.051  -0.021  -0.000  -0.009  -0.278   0.000
 -0.007  -0.213  -0.037   0.012   2.552   0.005   0.028   0.025  -0.009  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.716  -0.009   0.048   0.022   0.005   2.474   0.006  -0.033   0.107  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.012  -2.686  -0.046   0.036   0.028   0.006   2.639   0.029  -0.024   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.045  -0.044  -2.924  -0.081   0.025  -0.033   0.029   3.159   0.054  -0.017  -0.833   0.083  -0.003   0.419  -0.000   0.000
  0.007   0.036  -0.083  -2.656  -0.009   0.107  -0.024   0.054   2.618   0.005  -0.028   0.008   0.000   0.005   0.266   0.000
  0.005   0.040   0.026  -0.006  -1.717  -0.003   0.093  -0.017   0.005   2.474   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.833  -0.028   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.004  -0.000  -0.058  -0.001   0.264  -0.003   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.009  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000  -0.000  -0.278   0.001   0.056   0.000  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.187   0.027   0.119   0.032   0.063  -0.119  -0.017  -0.073  -0.019  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.064   0.003   0.036   0.008  -0.018  -0.036  -0.002  -0.023  -0.005  -0.002  -0.001   0.001   0.001  -0.001   0.000
  0.119   0.003   0.189  -0.006   0.078  -0.080  -0.002  -0.110   0.004  -0.053   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.032   0.036  -0.006   0.096   0.027  -0.021  -0.023   0.004  -0.056  -0.018  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.008   0.078   0.027   0.114  -0.043  -0.004  -0.048  -0.016  -0.069   0.010  -0.003  -0.000  -0.003  -0.002   0.000
 -0.119  -0.018  -0.080  -0.021  -0.043   0.069   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.002  -0.023  -0.004   0.011   0.015   0.001   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073  -0.002  -0.110   0.004  -0.048   0.048   0.001   0.058  -0.003   0.032  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.023   0.004  -0.056  -0.016   0.012   0.014  -0.003   0.028   0.011   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.053  -0.018  -0.069   0.029   0.002   0.032   0.011   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.002   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.153        -0.085
    CHARGE:  cpu time      0.4050: real time      0.4050
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7251: real time      2.7255
    STRESS:  cpu time      4.4672: real time      4.4677
    FORCOR:  cpu time      0.0703: real time      0.0704
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1141: real time      0.1141
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35568.16320 35488.34954-42234.72148    -0.26397    -0.35601    23.52019
  Hartree 37571.07570 37555.91784-36829.56616     0.01317    -0.07248     3.56275
  E(xc)    -562.81781  -563.18842  -568.85909     0.00019    -0.00986     0.11299
  Local  -75352.23204-75281.31282 76733.84321     0.04775     0.19534   -20.66435
  n-local    19.35573    19.56726    19.32110     0.02455    -0.00455    -0.29532
  augment   623.17129   624.84116   665.80314    -0.02971     0.08571    -0.38270
  Kinetic  1843.09311  1865.99111  1952.97974     0.22188     0.20006    -5.83931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.06817   -18.71166     9.92314     0.01386     0.03821     0.01424
  in kB     -55.92082   -54.87528    29.10140     0.04066     0.11206     0.04175
  external pressure =      -27.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.674E-01 0.339E-01 0.187E+04   -.108E+00 -.528E-01 -.187E+04   0.269E-01 0.152E-01 -.118E+01   -.967E-03 -.473E-03 0.975E-02
   -.560E-01 -.156E-01 0.187E+04   0.108E+00 -.376E-01 -.187E+04   -.303E-01 0.342E-01 -.118E+01   0.916E-03 -.433E-03 0.962E-02
   -.410E-01 -.532E-01 0.187E+04   0.133E-01 0.108E+00 -.187E+04   0.181E-01 -.341E-01 -.125E+01   0.167E-04 0.991E-03 0.959E-02
   0.472E-01 0.368E-02 0.187E+04   -.146E-01 -.170E-01 -.187E+04   -.149E-01 0.957E-02 -.232E+01   0.711E-04 -.809E-04 0.104E-01
   0.230E+00 0.180E+01 0.117E+03   -.241E+00 -.219E+01 -.116E+03   0.221E-02 0.392E+00 0.915E+00   -.156E-03 -.635E-04 0.120E-01
   0.111E+00 -.410E+00 0.117E+03   -.981E-01 0.393E+00 -.117E+03   -.166E-01 0.321E-01 0.984E+00   0.101E-03 -.141E-04 0.118E-01
   -.188E+01 -.867E+00 0.117E+03   0.219E+01 0.108E+01 -.117E+03   -.318E+00 -.218E+00 0.793E+00   -.676E-04 0.798E-04 0.123E-01
   0.201E+01 -.655E+00 0.117E+03   -.232E+01 0.837E+00 -.116E+03   0.292E+00 -.194E+00 0.898E+00   -.563E-04 0.136E-04 0.118E-01
   -.338E+01 0.833E+00 -.148E+04   0.354E+01 -.822E+00 0.149E+04   -.176E+00 -.212E-01 -.231E+01   0.145E-01 -.994E-03 -.298E-02
   0.822E+00 -.121E+01 -.160E+04   -.964E+00 0.113E+01 0.160E+04   0.932E-01 0.863E-01 0.663E+00   0.316E-02 -.329E-02 0.242E-02
   -.159E+01 0.124E+01 -.160E+04   0.148E+01 -.123E+01 0.160E+04   0.125E+00 -.383E-01 0.102E+01   0.254E-02 0.141E-03 0.164E-02
   0.123E+01 -.507E+00 -.161E+04   -.121E+01 0.611E+00 0.161E+04   -.364E-02 -.583E-01 0.101E+01   0.412E-02 0.146E-03 0.133E-02
   0.473E+02 -.792E+00 -.139E+04   -.863E+02 0.142E+01 0.140E+04   0.390E+02 -.629E+00 -.110E+02   0.175E-01 0.944E-03 -.454E-02
   -.763E+02 0.112E+01 -.249E+03   0.839E+02 -.123E+01 0.252E+03   -.759E+01 0.112E+00 -.287E+01   0.148E-03 0.329E-04 -.893E-03
 -----------------------------------------------------------------------------------------------
   -.314E+02 0.516E+00 0.158E+02   -.426E-13 0.102E-13 0.739E-12   0.314E+02 -.513E+00 -.159E+02   0.418E-01 -.300E-02 0.844E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.014636     -0.004079     -0.944264
      4.15779      0.80017      8.00000         0.022565     -0.019433     -0.930643
      2.77186      3.20067      8.00000        -0.009605      0.021396     -0.991685
      5.54372      3.20067      8.00000         0.017692     -0.003833     -1.574651
      5.54372      1.60033     10.26321        -0.008348      0.000992      1.154364
      2.77186      1.60033     10.26321        -0.003185      0.014998      0.978626
      6.92965      4.00083     10.26321         0.000426     -0.007944      1.136275
      4.15779      4.00083     10.26321        -0.013056     -0.012419      1.130290
      5.53340      0.00446     12.73306         0.007201     -0.010893      0.002991
      2.76107      0.00136     12.65878        -0.045639     -0.000805      0.012247
      6.91417      2.40718     12.66160         0.013190     -0.024728      0.018239
      4.14472      2.40207     12.66494         0.021505      0.046212      0.015167
      5.43738      0.01050     14.71876        -0.005570      0.002012      0.009847
      3.59028      4.79775     15.04142         0.017459     -0.001477     -0.016803
 -----------------------------------------------------------------------------------
    total drift:                                0.000541     -0.000007     -0.000250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26660521 eV

  energy  without entropy=      -80.24120192  energy(sigma->0) =      -80.25390356
 d Force = 0.2991200E-03[ 0.160E-03, 0.438E-03]  d Energy = 0.3007855E-03-0.167E-05
 d Force =-0.2099687E+01[-0.210E+01,-0.210E+01]  d Ewald  =-0.2099694E+01 0.732E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0466: real time      3.0469


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2930: real time      0.2931
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3362: real time      0.3362
     LOOP+:  cpu time     60.0307: real time     60.0435


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9102: real time      2.9104
     EDDAV:  cpu time      2.2480: real time      2.2486
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3332
    MIXING:  cpu time      0.1010: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      5.7044: real time      5.7054

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2593778E-02  (-0.1647635E+00)
 number of electron     127.0000012 magnetization       1.1557432
 augmentation part       37.9330339 magnetization       0.6009277

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036379 electrons x Angstroem
 Tr[quadrupol]      -637.819401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000219 eV
 added-field ion interaction         -0.453371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30129E-01    rms(broyden)= 0.30057E-01
  rms(prec ) = 0.30753E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66907645
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.42268801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01203982
  PAW double counting   =     11052.61457643   -10746.43210810
  entropy T*S    EENTRO =        -0.02543066
  eigenvalues    EBANDS =      -442.88947653
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26401090 eV

  energy without entropy =      -80.23858024  energy(sigma->0) =      -80.25129557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1119
    SETDIJ:  cpu time      2.9082: real time      2.9087
     EDDAV:  cpu time      2.3292: real time      2.3297
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3339: real time      0.3339
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.7863: real time      5.7874

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2572586E-02  (-0.2910138E-02)
 number of electron     127.0000012 magnetization       1.1555955
 augmentation part       37.9356646 magnetization       0.6010004

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037908 electrons x Angstroem
 Tr[quadrupol]      -637.812113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000238 eV
 added-field ion interaction         -0.472424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16859E-01    rms(broyden)= 0.16849E-01
  rms(prec ) = 0.17958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9980
  0.9980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65000446
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.42150699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02498078
  PAW double counting   =     11053.69766715   -10747.52011265
  entropy T*S    EENTRO =        -0.02544202
  eigenvalues    EBANDS =      -442.88217393
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26658348 eV

  energy without entropy =      -80.24114146  energy(sigma->0) =      -80.25386247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9017: real time      2.9023
     EDDAV:  cpu time      2.3380: real time      2.3383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3336
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.7878: real time      5.7889

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2112130E-03  (-0.1169940E-03)
 number of electron     127.0000012 magnetization       1.1551896
 augmentation part       37.9343031 magnetization       0.6040308

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032724 electrons x Angstroem
 Tr[quadrupol]      -637.820826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000177 eV
 added-field ion interaction         -0.407822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18682E-01    rms(broyden)= 0.18681E-01
  rms(prec ) = 0.24119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  1.1924  0.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71466682
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.57900428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02130501
  PAW double counting   =     11054.44412417   -10748.26540958
  entropy T*S    EENTRO =        -0.02564735
  eigenvalues    EBANDS =      -442.78682919
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26679470 eV

  energy without entropy =      -80.24114734  energy(sigma->0) =      -80.25397102


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1101
    SETDIJ:  cpu time      2.9108: real time      2.9122
     EDDAV:  cpu time      2.3304: real time      2.3308
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3527: real time      0.3527
    MIXING:  cpu time      0.1045: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time      5.8094: real time      5.8112

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1583384E-03  (-0.1153921E-03)
 number of electron     127.0000012 magnetization       1.1545875
 augmentation part       37.9327944 magnetization       0.6004100

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039419 electrons x Angstroem
 Tr[quadrupol]      -637.818576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000257 eV
 added-field ion interaction         -0.491259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14243E-01    rms(broyden)= 0.14243E-01
  rms(prec ) = 0.18902E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  1.5406  0.6226  0.2091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63115057
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.62085849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02247899
  PAW double counting   =     11054.66553297   -10748.48744525
  entropy T*S    EENTRO =        -0.02520274
  eigenvalues    EBANDS =      -442.66229211
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26663636 eV

  energy without entropy =      -80.24143362  energy(sigma->0) =      -80.25403499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1196: real time      0.1196
    SETDIJ:  cpu time      2.9029: real time      2.9033
     EDDAV:  cpu time      2.3439: real time      2.3443
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3337: real time      0.3337
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      5.8053: real time      5.8062

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1928196E-03  (-0.6070759E-04)
 number of electron     127.0000012 magnetization       1.1544928
 augmentation part       37.9345618 magnetization       0.5985055

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035908 electrons x Angstroem
 Tr[quadrupol]      -637.813817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000214 eV
 added-field ion interaction         -0.447507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10806E-01    rms(broyden)= 0.10806E-01
  rms(prec ) = 0.11835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8997
  2.2382  0.8423  0.3304  0.1879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67494569
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.47506328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02458211
  PAW double counting   =     11054.85348338   -10748.67911626
  entropy T*S    EENTRO =        -0.02560677
  eigenvalues    EBANDS =      -442.84966812
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26644354 eV

  energy without entropy =      -80.24083676  energy(sigma->0) =      -80.25364015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.9010: real time      2.9013
     EDDAV:  cpu time      2.3079: real time      2.3083
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1063: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.7605: real time      5.7613

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3250707E-04  (-0.1773833E-04)
 number of electron     127.0000012 magnetization       1.1541332
 augmentation part       37.9341543 magnetization       0.6016392

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037009 electrons x Angstroem
 Tr[quadrupol]      -637.814855

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000227 eV
 added-field ion interaction         -0.461231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31704E-02    rms(broyden)= 0.31702E-02
  rms(prec ) = 0.33862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8666
  2.3388  0.8933  0.5779  0.1858  0.3369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66120928
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.53310825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02542320
  PAW double counting   =     11055.12530212   -10748.95265887
  entropy T*S    EENTRO =        -0.02536539
  eigenvalues    EBANDS =      -442.77721283
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641103 eV

  energy without entropy =      -80.24104564  energy(sigma->0) =      -80.25372833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1119
    SETDIJ:  cpu time      2.9036: real time      2.9041
     EDDAV:  cpu time      2.4092: real time      2.4096
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3420
    MIXING:  cpu time      0.1077: real time      0.1077
    --------------------------------------------
      LOOP:  cpu time      5.8750: real time      5.8761

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.8533381E-05  (-0.1888171E-05)
 number of electron     127.0000012 magnetization       1.1540359
 augmentation part       37.9339408 magnetization       0.6000634

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036962 electrons x Angstroem
 Tr[quadrupol]      -637.814655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000226 eV
 added-field ion interaction         -0.460637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17433E-02    rms(broyden)= 0.17433E-02
  rms(prec ) = 0.19065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.3366  0.8258  0.7557  0.1864  0.3555  0.3555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66180307
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.52816252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02486435
  PAW double counting   =     11055.12858492   -10748.95588470
  entropy T*S    EENTRO =        -0.02547673
  eigenvalues    EBANDS =      -442.78213060
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26640250 eV

  energy without entropy =      -80.24092577  energy(sigma->0) =      -80.25366413


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.9113: real time      2.9119
     EDDAV:  cpu time      2.3784: real time      2.3787
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3316
    MIXING:  cpu time      0.1087: real time      0.1087
    --------------------------------------------
      LOOP:  cpu time      5.8421: real time      5.8432

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1252702E-05  (-0.4292557E-06)
 number of electron     127.0000012 magnetization       1.1535307
 augmentation part       37.9339217 magnetization       0.6003331

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036902 electrons x Angstroem
 Tr[quadrupol]      -637.814512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000226 eV
 added-field ion interaction         -0.459888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91765E-03    rms(broyden)= 0.91761E-03
  rms(prec ) = 0.98333E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8964
  2.3557  1.2041  1.2041  0.6421  0.1863  0.3607  0.3218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66255301
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.52566948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02466906
  PAW double counting   =     11055.10232157   -10748.92960865
  entropy T*S    EENTRO =        -0.02542590
  eigenvalues    EBANDS =      -442.78524307
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26640375 eV

  energy without entropy =      -80.24097785  energy(sigma->0) =      -80.25369080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1117
    SETDIJ:  cpu time      2.9067: real time      2.9072
     EDDAV:  cpu time      2.3021: real time      2.3028
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3310: real time      0.3311
    MIXING:  cpu time      0.1101: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time      5.7623: real time      5.7638

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1569773E-05  (-0.3601824E-06)
 number of electron     127.0000012 magnetization       1.1533199
 augmentation part       37.9339880 magnetization       0.5995924

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037005 electrons x Angstroem
 Tr[quadrupol]      -637.813271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000227 eV
 added-field ion interaction         -0.461176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61916E-03    rms(broyden)= 0.61915E-03
  rms(prec ) = 0.67425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9077
  2.4111  1.7986  1.0787  0.6351  0.1864  0.4214  0.4214  0.3090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66126433
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.50692945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02472504
  PAW double counting   =     11055.02519420   -10748.85273698
  entropy T*S    EENTRO =        -0.02544813
  eigenvalues    EBANDS =      -442.80247405
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26640532 eV

  energy without entropy =      -80.24095719  energy(sigma->0) =      -80.25368125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.9031: real time      2.9036
     EDDAV:  cpu time      2.0442: real time      2.0445
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3534: real time      0.3534
    MIXING:  cpu time      0.1165: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time      5.5282: real time      5.5291

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4192014E-05  (-0.1161460E-06)
 number of electron     127.0000012 magnetization       1.1531497
 augmentation part       37.9339774 magnetization       0.5998142

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037059 electrons x Angstroem
 Tr[quadrupol]      -637.812864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000227 eV
 added-field ion interaction         -0.461850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33140E-03    rms(broyden)= 0.33139E-03
  rms(prec ) = 0.36035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8999
  2.5391  1.8293  1.0780  0.8147  0.5896  0.1864  0.3871  0.3641  0.3108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66058939
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.50456987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02473703
  PAW double counting   =     11055.00429091   -10748.83192322
  entropy T*S    EENTRO =        -0.02544130
  eigenvalues    EBANDS =      -442.80409216
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26640951 eV

  energy without entropy =      -80.24096821  energy(sigma->0) =      -80.25368886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1118
    SETDIJ:  cpu time      2.9035: real time      2.9041
     EDDAV:  cpu time      1.8877: real time      1.8880
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3526: real time      0.3526
    MIXING:  cpu time      0.1141: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time      5.3706: real time      5.3716

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2990950E-05  (-0.2318677E-07)
 number of electron     127.0000012 magnetization       1.1529999
 augmentation part       37.9339707 magnetization       0.5996622

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037127 electrons x Angstroem
 Tr[quadrupol]      -637.812468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000228 eV
 added-field ion interaction         -0.462695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19815E-03    rms(broyden)= 0.19815E-03
  rms(prec ) = 0.25795E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8807
  2.5354  1.8908  0.9669  0.9669  0.6037  0.6037  0.1864  0.3990  0.3461  0.3085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65974381
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.50024974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02472936
  PAW double counting   =     11054.99787715   -10748.82553631
  entropy T*S    EENTRO =        -0.02544051
  eigenvalues    EBANDS =      -442.80753597
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641250 eV

  energy without entropy =      -80.24097200  energy(sigma->0) =      -80.25369225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1215: real time      0.1216
    SETDIJ:  cpu time      2.9058: real time      2.9062
     EDDAV:  cpu time      1.9091: real time      1.9093
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3329
    MIXING:  cpu time      0.1098: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time      5.3796: real time      5.3805

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2785266E-05  (-0.3316644E-08)
 number of electron     127.0000012 magnetization       1.1527061
 augmentation part       37.9339704 magnetization       0.5993651

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037157 electrons x Angstroem
 Tr[quadrupol]      -637.812114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000229 eV
 added-field ion interaction         -0.463067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14064E-03    rms(broyden)= 0.14064E-03
  rms(prec ) = 0.18170E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9225
  2.5771  1.9221  1.2233  1.2233  0.7670  0.6580  0.1864  0.5350  0.3963  0.3098
  0.3488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65937101
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.49582275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02470239
  PAW double counting   =     11054.99406132   -10748.82170827
  entropy T*S    EENTRO =        -0.02544123
  eigenvalues    EBANDS =      -442.81157747
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641529 eV

  energy without entropy =      -80.24097405  energy(sigma->0) =      -80.25369467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1003
    SETDIJ:  cpu time      2.9085: real time      2.9088
     EDDAV:  cpu time      1.9318: real time      1.9320
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3440: real time      0.3440
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      5.4067: real time      5.4073

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5497539E-05  (-0.4638569E-08)
 number of electron     127.0000012 magnetization       1.1524276
 augmentation part       37.9339786 magnetization       0.5991484

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037235 electrons x Angstroem
 Tr[quadrupol]      -637.811336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction         -0.464039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86928E-04    rms(broyden)= 0.86927E-04
  rms(prec ) = 0.11008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9836
  2.7345  2.3375  1.6553  1.2033  0.9032  0.6355  0.6355  0.1864  0.4587  0.3098
  0.3901  0.3532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65839757
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.48600233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02468067
  PAW double counting   =     11054.98811286   -10748.81576286
  entropy T*S    EENTRO =        -0.02544135
  eigenvalues    EBANDS =      -442.82040505
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26642079 eV

  energy without entropy =      -80.24097943  energy(sigma->0) =      -80.25370011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1153: real time      0.1154
    SETDIJ:  cpu time      2.9084: real time      2.9088
     EDDAV:  cpu time      1.9293: real time      1.9296
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3368: real time      0.3369
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      5.4088: real time      5.4098

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4676869E-05  (-0.3193754E-08)
 number of electron     127.0000012 magnetization       1.1521777
 augmentation part       37.9339785 magnetization       0.5989386

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037309 electrons x Angstroem
 Tr[quadrupol]      -637.810625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000231 eV
 added-field ion interaction         -0.464961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65886E-04    rms(broyden)= 0.65886E-04
  rms(prec ) = 0.73520E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0175
  3.2791  2.5174  1.7843  0.9891  0.9891  0.7057  0.7057  0.1864  0.5977  0.3095
  0.4330  0.3473  0.3832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65747551
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.47789729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02466782
  PAW double counting   =     11054.98441905   -10748.81207143
  entropy T*S    EENTRO =        -0.02544160
  eigenvalues    EBANDS =      -442.82757723
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26642546 eV

  energy without entropy =      -80.24098386  energy(sigma->0) =      -80.25370466


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.9067: real time      2.9078
     EDDAV:  cpu time      1.9253: real time      1.9255
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3561: real time      0.3562
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      5.4197: real time      5.4214

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3726193E-05  (-0.2106116E-08)
 number of electron     127.0000012 magnetization       1.1519070
 augmentation part       37.9339773 magnetization       0.5987103

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037384 electrons x Angstroem
 Tr[quadrupol]      -637.809955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000231 eV
 added-field ion interaction         -0.465894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51760E-04    rms(broyden)= 0.51759E-04
  rms(prec ) = 0.60022E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1014
  4.3179  2.5344  1.8418  1.1860  1.1860  0.8629  0.1864  0.7063  0.5772  0.5772
  0.3097  0.3467  0.3866  0.4011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65654127
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.47027149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02466154
  PAW double counting   =     11054.98226796   -10748.80991920
  entropy T*S    EENTRO =        -0.02544082
  eigenvalues    EBANDS =      -442.83426816
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26642919 eV

  energy without entropy =      -80.24098837  energy(sigma->0) =      -80.25370878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9060: real time      2.9065
     EDDAV:  cpu time      1.9166: real time      1.9169
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3323: real time      0.3323
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      5.3898: real time      5.3908

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3449204E-05  (-0.2161660E-08)
 number of electron     127.0000012 magnetization       1.1517232
 augmentation part       37.9339731 magnetization       0.5985688

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037465 electrons x Angstroem
 Tr[quadrupol]      -637.809221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000232 eV
 added-field ion interaction         -0.466907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43355E-04    rms(broyden)= 0.43354E-04
  rms(prec ) = 0.52882E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2027
  5.7200  2.5358  1.9781  1.3846  1.3846  0.9067  0.7375  0.7056  0.1864  0.5962
  0.3096  0.4574  0.3476  0.4038  0.3868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65552707
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.46222141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02464707
  PAW double counting   =     11054.98190492   -10748.80955908
  entropy T*S    EENTRO =        -0.02544051
  eigenvalues    EBANDS =      -442.84129040
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26643264 eV

  energy without entropy =      -80.24099213  energy(sigma->0) =      -80.25371238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9088: real time      2.9092
     EDDAV:  cpu time      1.9090: real time      1.9092
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3316
    MIXING:  cpu time      0.1251: real time      0.1251
    --------------------------------------------
      LOOP:  cpu time      5.3754: real time      5.3762

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1443841E-05  (-0.1315351E-08)
 number of electron     127.0000012 magnetization       1.1516457
 augmentation part       37.9339743 magnetization       0.5985106

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037517 electrons x Angstroem
 Tr[quadrupol]      -637.808695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.467551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24392E-04    rms(broyden)= 0.24392E-04
  rms(prec ) = 0.30358E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2351
  6.6223  2.5585  2.0597  1.5264  1.3290  0.9655  0.8347  0.1864  0.6751  0.6104
  0.5625  0.3096  0.4101  0.3953  0.3479  0.3683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65488252
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.45621873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02462909
  PAW double counting   =     11054.98245290   -10748.81011331
  entropy T*S    EENTRO =        -0.02544041
  eigenvalues    EBANDS =      -442.84662586
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26643408 eV

  energy without entropy =      -80.24099367  energy(sigma->0) =      -80.25371388


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1020
    SETDIJ:  cpu time      2.9050: real time      2.9056
     EDDAV:  cpu time      1.8872: real time      1.8876
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8949: real time      4.8961

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2571032E-06  (-0.3984080E-09)
 number of electron     127.0000012 magnetization       1.1516457
 augmentation part       37.9339743 magnetization       0.5985106

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037534 electrons x Angstroem
 Tr[quadrupol]      -637.808462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.467774 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65465963
  Ewald energy   TEWEN  =     28825.99202688
  -Hartree energ DENC   =    -38301.45357387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02461851
  PAW double counting   =     11054.98301056   -10748.81067322
  entropy T*S    EENTRO =        -0.02544064
  eigenvalues    EBANDS =      -442.84903503
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26643434 eV

  energy without entropy =      -80.24099370  energy(sigma->0) =      -80.25371402


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7386       2 -73.7480       3 -73.7468       4 -73.7706       5 -74.1236
       6 -73.9454       7 -74.1225       8 -74.1158       9 -74.6402      10 -73.6374
      11 -73.6366      12 -73.6244      13 -75.2119      14 -39.0077
 
 
 
 E-fermi :   0.0662     XC(G=0):  -5.6254     alpha+bet : -5.6948

 val. band max:        0.0449159573   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0672075738   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0222916166
 Fermi energy:         0.0662310595

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8797      1.00000
      2      -9.1777      1.00000
      3      -7.5893      1.00000
      4      -7.0787      1.00000
      5      -6.8272      1.00000
      6      -6.5946      1.00000
      7      -6.5792      1.00000
      8      -6.5051      1.00000
      9      -6.3597      1.00000
     10      -6.3570      1.00000
     11      -6.3060      1.00000
     12      -5.9195      1.00000
     13      -5.9152      1.00000
     14      -5.8507      1.00000
     15      -5.7792      1.00000
     16      -5.7644      1.00000
     17      -5.6838      1.00000
     18      -4.6761      1.00000
     19      -4.5542      1.00000
     20      -4.1379      1.00000
     21      -4.0033      1.00000
     22      -3.9704      1.00000
     23      -3.9102      1.00000
     24      -3.7650      1.00000
     25      -3.6401      1.00000
     26      -3.6392      1.00000
     27      -3.5170      1.00000
     28      -3.3259      1.00000
     29      -3.3208      1.00000
     30      -3.1992      1.00000
     31      -3.1973      1.00000
     32      -2.9871      1.00000
     33      -2.9327      1.00000
     34      -2.8618      1.00000
     35      -2.8530      1.00000
     36      -2.4316      1.00000
     37      -2.2660      1.00000
     38      -2.2282      1.00000
     39      -1.9244      1.00000
     40      -1.5523      1.00000
     41      -1.4507      1.00000
     42      -1.4158      1.00000
     43      -1.4025      1.00000
     44      -1.3656      1.00000
     45      -1.3463      1.00000
     46      -1.3058      1.00000
     47      -0.9362      1.00000
     48      -0.7745      1.00000
     49      -0.6886      1.00000
     50      -0.6252      1.00000
     51      -0.3758      1.00000
     52      -0.3393      1.00000
     53      -0.2649      1.00000
     54      -0.2076      1.00000
     55      -0.2009      1.00000
     56      -0.1182      1.00000
     57      -0.1061      1.00000
     58       0.0368      0.79736
     59       0.0672      0.48898
     60       0.0692      0.46600
     61       0.2088      0.00003
     62       0.2545      0.00000
     63       0.2583      0.00000
     64       0.3822      0.00000
     65       0.3830      0.00000
     66       0.3833      0.00000
     67       0.4694      0.00000
     68       0.9776      0.00000
     69       1.1408      0.00000
     70       1.2748      0.00000
     71       1.6193      0.00000
     72       2.7141      0.00000
     73       2.7439      0.00000
     74       2.7753      0.00000
     75       2.7840      0.00000
     76       2.8139      0.00000
     77       2.8518      0.00000
     78       5.2680      0.00000
     79       5.6591      0.00000
     80       5.8477      0.00000
     81       5.8716      0.00000
     82       5.9408      0.00000
     83       6.0641      0.00000
     84       6.0977      0.00000
     85       6.4267      0.00000
     86       6.4627      0.00000
     87       6.7980      0.00000
     88       6.8575      0.00000
     89       7.7543      0.00000
     90       7.9798      0.00000
     91       8.5532      0.00000
     92       9.1883      0.00000
     93       9.4374      0.00000
     94       9.8451      0.00000
     95      10.1648      0.00000
     96      10.6217      0.00000
     97      10.7933      0.00000
     98      10.9250      0.00000
     99      11.0254      0.00000
    100      11.0366      0.00000
    101      11.0891      0.00000
    102      11.1393      0.00000
    103      11.2549      0.00000
    104      11.5465      0.00000
    105      11.9849      0.00000
    106      12.0564      0.00000
    107      12.1262      0.00000
    108      12.2518      0.00000
    109      12.4429      0.00000
    110      12.4976      0.00000
    111      12.5838      0.00000
    112      12.7726      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8782      1.00000
      2      -7.4298      1.00000
      3      -7.3265      1.00000
      4      -6.7182      1.00000
      5      -6.0872      1.00000
      6      -6.0278      1.00000
      7      -5.7222      1.00000
      8      -5.6547      1.00000
      9      -5.5403      1.00000
     10      -5.5267      1.00000
     11      -5.3739      1.00000
     12      -5.3407      1.00000
     13      -5.0550      1.00000
     14      -5.0173      1.00000
     15      -4.8144      1.00000
     16      -4.7205      1.00000
     17      -4.6481      1.00000
     18      -4.6299      1.00000
     19      -4.4093      1.00000
     20      -4.3109      1.00000
     21      -4.2311      1.00000
     22      -4.1882      1.00000
     23      -4.1562      1.00000
     24      -4.1115      1.00000
     25      -3.9578      1.00000
     26      -3.7172      1.00000
     27      -3.6360      1.00000
     28      -3.5932      1.00000
     29      -3.5123      1.00000
     30      -3.3768      1.00000
     31      -3.3384      1.00000
     32      -3.3078      1.00000
     33      -3.1906      1.00000
     34      -3.0577      1.00000
     35      -3.0306      1.00000
     36      -2.9781      1.00000
     37      -2.9507      1.00000
     38      -2.9223      1.00000
     39      -2.8360      1.00000
     40      -2.6621      1.00000
     41      -2.6388      1.00000
     42      -2.5375      1.00000
     43      -2.4213      1.00000
     44      -2.1868      1.00000
     45      -2.1665      1.00000
     46      -2.0868      1.00000
     47      -1.8564      1.00000
     48      -1.8423      1.00000
     49      -1.7614      1.00000
     50      -1.7395      1.00000
     51      -1.6383      1.00000
     52      -1.5923      1.00000
     53      -1.5595      1.00000
     54      -1.4677      1.00000
     55      -1.4416      1.00000
     56      -1.3001      1.00000
     57      -0.9239      1.00000
     58      -0.8841      1.00000
     59      -0.8335      1.00000
     60      -0.7381      1.00000
     61      -0.5438      1.00000
     62      -0.4736      1.00000
     63      -0.2163      1.00000
     64      -0.1348      1.00000
     65      -0.0452      0.99919
     66       0.0389      0.77994
     67       0.1117      0.09900
     68       0.4748      0.00000
     69       1.5012      0.00000
     70       2.0363      0.00000
     71       2.1232      0.00000
     72       2.1834      0.00000
     73       3.0122      0.00000
     74       3.0162      0.00000
     75       4.5407      0.00000
     76       4.6889      0.00000
     77       4.8192      0.00000
     78       5.4586      0.00000
     79       6.3989      0.00000
     80       6.8433      0.00000
     81       7.2874      0.00000
     82       7.4047      0.00000
     83       7.4784      0.00000
     84       7.5889      0.00000
     85       7.8111      0.00000
     86       7.9176      0.00000
     87       7.9793      0.00000
     88       8.0088      0.00000
     89       8.2910      0.00000
     90       8.5897      0.00000
     91       9.1891      0.00000
     92       9.4340      0.00000
     93       9.4874      0.00000
     94       9.6405      0.00000
     95       9.7203      0.00000
     96       9.8705      0.00000
     97      10.0026      0.00000
     98      10.0854      0.00000
     99      10.5038      0.00000
    100      10.6434      0.00000
    101      10.9625      0.00000
    102      11.0937      0.00000
    103      11.4505      0.00000
    104      11.5479      0.00000
    105      11.8820      0.00000
    106      12.1108      0.00000
    107      12.2507      0.00000
    108      12.5267      0.00000
    109      12.5828      0.00000
    110      12.7099      0.00000
    111      12.7887      0.00000
    112      12.8513      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8783      1.00000
      2      -7.4253      1.00000
      3      -7.3343      1.00000
      4      -6.7018      1.00000
      5      -6.0765      1.00000
      6      -6.0603      1.00000
      7      -5.6890      1.00000
      8      -5.6257      1.00000
      9      -5.5305      1.00000
     10      -5.5146      1.00000
     11      -5.3799      1.00000
     12      -5.3295      1.00000
     13      -5.0647      1.00000
     14      -5.0181      1.00000
     15      -4.9174      1.00000
     16      -4.7446      1.00000
     17      -4.6524      1.00000
     18      -4.6150      1.00000
     19      -4.4401      1.00000
     20      -4.3277      1.00000
     21      -4.2172      1.00000
     22      -4.1817      1.00000
     23      -4.1435      1.00000
     24      -4.1024      1.00000
     25      -3.8701      1.00000
     26      -3.7263      1.00000
     27      -3.6251      1.00000
     28      -3.6012      1.00000
     29      -3.4986      1.00000
     30      -3.3796      1.00000
     31      -3.3634      1.00000
     32      -3.3150      1.00000
     33      -3.1975      1.00000
     34      -3.0588      1.00000
     35      -3.0239      1.00000
     36      -2.9888      1.00000
     37      -2.9502      1.00000
     38      -2.9132      1.00000
     39      -2.8141      1.00000
     40      -2.6747      1.00000
     41      -2.6277      1.00000
     42      -2.5366      1.00000
     43      -2.5089      1.00000
     44      -2.1864      1.00000
     45      -2.1656      1.00000
     46      -2.0647      1.00000
     47      -1.8600      1.00000
     48      -1.8453      1.00000
     49      -1.7509      1.00000
     50      -1.7386      1.00000
     51      -1.6408      1.00000
     52      -1.6010      1.00000
     53      -1.5322      1.00000
     54      -1.4693      1.00000
     55      -1.4660      1.00000
     56      -1.2989      1.00000
     57      -0.9209      1.00000
     58      -0.8683      1.00000
     59      -0.8281      1.00000
     60      -0.7455      1.00000
     61      -0.5344      1.00000
     62      -0.4617      1.00000
     63      -0.2255      1.00000
     64      -0.1437      1.00000
     65      -0.0522      0.99959
     66       0.0281      0.85949
     67       0.1296      0.03660
     68       0.4928      0.00000
     69       1.5062      0.00000
     70       2.0376      0.00000
     71       2.1235      0.00000
     72       2.1878      0.00000
     73       3.0090      0.00000
     74       3.0151      0.00000
     75       4.5163      0.00000
     76       4.7141      0.00000
     77       4.8158      0.00000
     78       5.4793      0.00000
     79       6.4093      0.00000
     80       6.8388      0.00000
     81       7.2910      0.00000
     82       7.4362      0.00000
     83       7.5016      0.00000
     84       7.5924      0.00000
     85       7.7993      0.00000
     86       7.9436      0.00000
     87       7.9781      0.00000
     88       7.9876      0.00000
     89       8.3033      0.00000
     90       8.5393      0.00000
     91       9.1247      0.00000
     92       9.3977      0.00000
     93       9.5311      0.00000
     94       9.6468      0.00000
     95       9.7141      0.00000
     96       9.8946      0.00000
     97      10.0067      0.00000
     98      10.0270      0.00000
     99      10.4763      0.00000
    100      10.6432      0.00000
    101      10.9726      0.00000
    102      11.0782      0.00000
    103      11.3654      0.00000
    104      11.6128      0.00000
    105      11.9274      0.00000
    106      12.1453      0.00000
    107      12.3081      0.00000
    108      12.4950      0.00000
    109      12.6845      0.00000
    110      12.7142      0.00000
    111      12.7589      0.00000
    112      12.8416      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8785      1.00000
      2      -7.4264      1.00000
      3      -7.3269      1.00000
      4      -6.7017      1.00000
      5      -6.0951      1.00000
      6      -6.0545      1.00000
      7      -5.7032      1.00000
      8      -5.6439      1.00000
      9      -5.5365      1.00000
     10      -5.5154      1.00000
     11      -5.3885      1.00000
     12      -5.3042      1.00000
     13      -5.0568      1.00000
     14      -5.0137      1.00000
     15      -4.8607      1.00000
     16      -4.7472      1.00000
     17      -4.6559      1.00000
     18      -4.6077      1.00000
     19      -4.4321      1.00000
     20      -4.2847      1.00000
     21      -4.2386      1.00000
     22      -4.1821      1.00000
     23      -4.1354      1.00000
     24      -4.0394      1.00000
     25      -3.9616      1.00000
     26      -3.7999      1.00000
     27      -3.6148      1.00000
     28      -3.5775      1.00000
     29      -3.4854      1.00000
     30      -3.3783      1.00000
     31      -3.3514      1.00000
     32      -3.3098      1.00000
     33      -3.1873      1.00000
     34      -3.0540      1.00000
     35      -3.0306      1.00000
     36      -3.0022      1.00000
     37      -2.9513      1.00000
     38      -2.9221      1.00000
     39      -2.8066      1.00000
     40      -2.6788      1.00000
     41      -2.6527      1.00000
     42      -2.5559      1.00000
     43      -2.5328      1.00000
     44      -2.2221      1.00000
     45      -2.1745      1.00000
     46      -2.1505      1.00000
     47      -1.8577      1.00000
     48      -1.8285      1.00000
     49      -1.7625      1.00000
     50      -1.7391      1.00000
     51      -1.6340      1.00000
     52      -1.5940      1.00000
     53      -1.4702      1.00000
     54      -1.4655      1.00000
     55      -1.4223      1.00000
     56      -1.0627      1.00000
     57      -1.0446      1.00000
     58      -0.9042      1.00000
     59      -0.8507      1.00000
     60      -0.8231      1.00000
     61      -0.5120      1.00000
     62      -0.3726      1.00000
     63      -0.2209      1.00000
     64      -0.1813      1.00000
     65      -0.0507      0.99953
     66       0.0449      0.72671
     67       0.1241      0.05070
     68       0.4808      0.00000
     69       1.5446      0.00000
     70       2.0283      0.00000
     71       2.1147      0.00000
     72       2.1398      0.00000
     73       2.9769      0.00000
     74       3.0258      0.00000
     75       4.5221      0.00000
     76       4.6388      0.00000
     77       4.8194      0.00000
     78       5.4472      0.00000
     79       6.4728      0.00000
     80       6.7558      0.00000
     81       7.4126      0.00000
     82       7.4401      0.00000
     83       7.4632      0.00000
     84       7.4906      0.00000
     85       7.7444      0.00000
     86       7.9385      0.00000
     87       7.9814      0.00000
     88       8.0087      0.00000
     89       8.3030      0.00000
     90       8.6759      0.00000
     91       9.1739      0.00000
     92       9.3690      0.00000
     93       9.5515      0.00000
     94       9.7111      0.00000
     95       9.7795      0.00000
     96       9.8023      0.00000
     97       9.9866      0.00000
     98      10.2327      0.00000
     99      10.4939      0.00000
    100      10.6899      0.00000
    101      11.0342      0.00000
    102      11.1823      0.00000
    103      11.4445      0.00000
    104      11.6761      0.00000
    105      11.8860      0.00000
    106      12.0852      0.00000
    107      12.3839      0.00000
    108      12.4283      0.00000
    109      12.5914      0.00000
    110      12.6977      0.00000
    111      12.8195      0.00000
    112      12.8590      0.00000
 Fermi energy:         0.0662310595

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8675      1.00000
      2      -9.1613      1.00000
      3      -7.5822      1.00000
      4      -7.0338      1.00000
      5      -6.7966      1.00000
      6      -6.5114      1.00000
      7      -6.4887      1.00000
      8      -6.4367      1.00000
      9      -6.3267      1.00000
     10      -6.3243      1.00000
     11      -6.2694      1.00000
     12      -5.9014      1.00000
     13      -5.8977      1.00000
     14      -5.8328      1.00000
     15      -5.7223      1.00000
     16      -5.7064      1.00000
     17      -5.6253      1.00000
     18      -4.6528      1.00000
     19      -4.5336      1.00000
     20      -4.1136      1.00000
     21      -3.9522      1.00000
     22      -3.9078      1.00000
     23      -3.8421      1.00000
     24      -3.6889      1.00000
     25      -3.5168      1.00000
     26      -3.5151      1.00000
     27      -3.4564      1.00000
     28      -3.2728      1.00000
     29      -3.2652      1.00000
     30      -3.1731      1.00000
     31      -3.1708      1.00000
     32      -2.9611      1.00000
     33      -2.8658      1.00000
     34      -2.7986      1.00000
     35      -2.7918      1.00000
     36      -2.3951      1.00000
     37      -2.2427      1.00000
     38      -2.2033      1.00000
     39      -1.8554      1.00000
     40      -1.5202      1.00000
     41      -1.4039      1.00000
     42      -1.3459      1.00000
     43      -1.3313      1.00000
     44      -1.3245      1.00000
     45      -1.2849      1.00000
     46      -1.2337      1.00000
     47      -0.8922      1.00000
     48      -0.7434      1.00000
     49      -0.6591      1.00000
     50      -0.5789      1.00000
     51      -0.3071      1.00000
     52      -0.2742      1.00000
     53      -0.2100      1.00000
     54      -0.1593      1.00000
     55      -0.1507      1.00000
     56      -0.0539      0.99966
     57      -0.0400      0.99868
     58       0.1956      0.00013
     59       0.2054      0.00004
     60       0.2113      0.00002
     61       0.2572      0.00000
     62       0.2904      0.00000
     63       0.2946      0.00000
     64       0.4263      0.00000
     65       0.4630      0.00000
     66       0.4668      0.00000
     67       0.4928      0.00000
     68       0.9953      0.00000
     69       1.1481      0.00000
     70       1.2851      0.00000
     71       1.6352      0.00000
     72       2.7464      0.00000
     73       2.7879      0.00000
     74       2.8149      0.00000
     75       2.8257      0.00000
     76       2.8701      0.00000
     77       2.8917      0.00000
     78       5.2753      0.00000
     79       5.6680      0.00000
     80       5.8690      0.00000
     81       5.9005      0.00000
     82       6.0005      0.00000
     83       6.0904      0.00000
     84       6.1229      0.00000
     85       6.4566      0.00000
     86       6.4901      0.00000
     87       6.8468      0.00000
     88       6.9092      0.00000
     89       7.7855      0.00000
     90       7.9836      0.00000
     91       8.5729      0.00000
     92       9.1998      0.00000
     93       9.4498      0.00000
     94       9.8589      0.00000
     95      10.1899      0.00000
     96      10.6414      0.00000
     97      10.8104      0.00000
     98      10.9370      0.00000
     99      11.0338      0.00000
    100      11.0444      0.00000
    101      11.0972      0.00000
    102      11.1431      0.00000
    103      11.2609      0.00000
    104      11.5484      0.00000
    105      11.9933      0.00000
    106      12.0600      0.00000
    107      12.1293      0.00000
    108      12.2544      0.00000
    109      12.4495      0.00000
    110      12.4993      0.00000
    111      12.5879      0.00000
    112      12.7814      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8661      1.00000
      2      -7.4098      1.00000
      3      -7.3039      1.00000
      4      -6.7067      1.00000
      5      -6.0667      1.00000
      6      -6.0033      1.00000
      7      -5.6714      1.00000
      8      -5.5878      1.00000
      9      -5.5024      1.00000
     10      -5.4808      1.00000
     11      -5.3285      1.00000
     12      -5.2940      1.00000
     13      -4.9693      1.00000
     14      -4.9123      1.00000
     15      -4.7606      1.00000
     16      -4.6758      1.00000
     17      -4.6089      1.00000
     18      -4.5916      1.00000
     19      -4.3754      1.00000
     20      -4.2816      1.00000
     21      -4.1587      1.00000
     22      -4.1246      1.00000
     23      -4.0952      1.00000
     24      -4.0606      1.00000
     25      -3.8918      1.00000
     26      -3.6643      1.00000
     27      -3.6038      1.00000
     28      -3.5450      1.00000
     29      -3.4725      1.00000
     30      -3.3270      1.00000
     31      -3.3085      1.00000
     32      -3.2569      1.00000
     33      -3.1639      1.00000
     34      -3.0161      1.00000
     35      -2.9957      1.00000
     36      -2.9352      1.00000
     37      -2.9141      1.00000
     38      -2.8867      1.00000
     39      -2.7877      1.00000
     40      -2.6177      1.00000
     41      -2.5708      1.00000
     42      -2.4573      1.00000
     43      -2.3901      1.00000
     44      -2.1072      1.00000
     45      -2.0587      1.00000
     46      -2.0043      1.00000
     47      -1.8162      1.00000
     48      -1.7949      1.00000
     49      -1.7203      1.00000
     50      -1.6886      1.00000
     51      -1.5996      1.00000
     52      -1.5359      1.00000
     53      -1.5260      1.00000
     54      -1.4165      1.00000
     55      -1.3784      1.00000
     56      -1.2386      1.00000
     57      -0.8655      1.00000
     58      -0.7960      1.00000
     59      -0.7863      1.00000
     60      -0.6783      1.00000
     61      -0.4971      1.00000
     62      -0.4120      1.00000
     63      -0.1626      1.00000
     64      -0.0797      0.99998
     65       0.0267      0.86848
     66       0.1626      0.00320
     67       0.2064      0.00004
     68       0.5277      0.00000
     69       1.5510      0.00000
     70       2.1103      0.00000
     71       2.1884      0.00000
     72       2.2341      0.00000
     73       3.0353      0.00000
     74       3.0538      0.00000
     75       4.5627      0.00000
     76       4.7203      0.00000
     77       4.8572      0.00000
     78       5.4929      0.00000
     79       6.4083      0.00000
     80       6.8541      0.00000
     81       7.2990      0.00000
     82       7.4435      0.00000
     83       7.5125      0.00000
     84       7.5941      0.00000
     85       7.8114      0.00000
     86       7.9252      0.00000
     87       7.9958      0.00000
     88       8.0314      0.00000
     89       8.3163      0.00000
     90       8.6130      0.00000
     91       9.2009      0.00000
     92       9.4495      0.00000
     93       9.5009      0.00000
     94       9.6504      0.00000
     95       9.7361      0.00000
     96       9.8783      0.00000
     97      10.0103      0.00000
     98      10.0915      0.00000
     99      10.5110      0.00000
    100      10.6619      0.00000
    101      10.9615      0.00000
    102      11.0953      0.00000
    103      11.4618      0.00000
    104      11.5599      0.00000
    105      11.8941      0.00000
    106      12.1273      0.00000
    107      12.2659      0.00000
    108      12.5371      0.00000
    109      12.5911      0.00000
    110      12.7170      0.00000
    111      12.8065      0.00000
    112      12.8668      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8661      1.00000
      2      -7.4058      1.00000
      3      -7.3120      1.00000
      4      -6.6906      1.00000
      5      -6.0572      1.00000
      6      -6.0339      1.00000
      7      -5.6353      1.00000
      8      -5.5636      1.00000
      9      -5.4927      1.00000
     10      -5.4693      1.00000
     11      -5.3349      1.00000
     12      -5.2828      1.00000
     13      -4.9854      1.00000
     14      -4.9121      1.00000
     15      -4.8585      1.00000
     16      -4.7019      1.00000
     17      -4.6147      1.00000
     18      -4.5767      1.00000
     19      -4.3872      1.00000
     20      -4.2983      1.00000
     21      -4.1459      1.00000
     22      -4.1245      1.00000
     23      -4.1100      1.00000
     24      -4.0190      1.00000
     25      -3.8093      1.00000
     26      -3.6811      1.00000
     27      -3.5989      1.00000
     28      -3.5462      1.00000
     29      -3.4605      1.00000
     30      -3.3351      1.00000
     31      -3.3247      1.00000
     32      -3.2604      1.00000
     33      -3.1708      1.00000
     34      -3.0176      1.00000
     35      -2.9888      1.00000
     36      -2.9473      1.00000
     37      -2.9133      1.00000
     38      -2.8768      1.00000
     39      -2.7644      1.00000
     40      -2.6297      1.00000
     41      -2.5644      1.00000
     42      -2.4772      1.00000
     43      -2.4579      1.00000
     44      -2.0984      1.00000
     45      -2.0540      1.00000
     46      -1.9901      1.00000
     47      -1.8156      1.00000
     48      -1.7983      1.00000
     49      -1.7239      1.00000
     50      -1.6760      1.00000
     51      -1.6023      1.00000
     52      -1.5469      1.00000
     53      -1.4972      1.00000
     54      -1.4192      1.00000
     55      -1.4002      1.00000
     56      -1.2371      1.00000
     57      -0.8635      1.00000
     58      -0.7817      1.00000
     59      -0.7789      1.00000
     60      -0.6862      1.00000
     61      -0.4868      1.00000
     62      -0.3996      1.00000
     63      -0.1742      1.00000
     64      -0.0868      0.99999
     65       0.0176      0.91550
     66       0.1552      0.00594
     67       0.2179      0.00001
     68       0.5467      0.00000
     69       1.5572      0.00000
     70       2.1121      0.00000
     71       2.1851      0.00000
     72       2.2395      0.00000
     73       3.0304      0.00000
     74       3.0538      0.00000
     75       4.5395      0.00000
     76       4.7463      0.00000
     77       4.8524      0.00000
     78       5.5112      0.00000
     79       6.4215      0.00000
     80       6.8479      0.00000
     81       7.3050      0.00000
     82       7.4737      0.00000
     83       7.5360      0.00000
     84       7.5965      0.00000
     85       7.8005      0.00000
     86       7.9516      0.00000
     87       7.9939      0.00000
     88       8.0098      0.00000
     89       8.3283      0.00000
     90       8.5611      0.00000
     91       9.1403      0.00000
     92       9.4120      0.00000
     93       9.5453      0.00000
     94       9.6596      0.00000
     95       9.7264      0.00000
     96       9.9006      0.00000
     97      10.0142      0.00000
     98      10.0344      0.00000
     99      10.4839      0.00000
    100      10.6612      0.00000
    101      10.9682      0.00000
    102      11.0821      0.00000
    103      11.3772      0.00000
    104      11.6252      0.00000
    105      11.9409      0.00000
    106      12.1627      0.00000
    107      12.3181      0.00000
    108      12.5058      0.00000
    109      12.6926      0.00000
    110      12.7218      0.00000
    111      12.7749      0.00000
    112      12.8601      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8663      1.00000
      2      -7.4068      1.00000
      3      -7.3049      1.00000
      4      -6.6901      1.00000
      5      -6.0768      1.00000
      6      -6.0291      1.00000
      7      -5.6530      1.00000
      8      -5.5807      1.00000
      9      -5.4965      1.00000
     10      -5.4715      1.00000
     11      -5.3439      1.00000
     12      -5.2571      1.00000
     13      -4.9703      1.00000
     14      -4.9089      1.00000
     15      -4.8053      1.00000
     16      -4.7051      1.00000
     17      -4.6149      1.00000
     18      -4.5700      1.00000
     19      -4.3908      1.00000
     20      -4.2308      1.00000
     21      -4.1846      1.00000
     22      -4.1156      1.00000
     23      -4.0978      1.00000
     24      -3.9705      1.00000
     25      -3.9108      1.00000
     26      -3.7428      1.00000
     27      -3.5851      1.00000
     28      -3.5207      1.00000
     29      -3.4520      1.00000
     30      -3.3267      1.00000
     31      -3.3220      1.00000
     32      -3.2560      1.00000
     33      -3.1609      1.00000
     34      -3.0114      1.00000
     35      -2.9922      1.00000
     36      -2.9598      1.00000
     37      -2.9145      1.00000
     38      -2.8869      1.00000
     39      -2.7572      1.00000
     40      -2.6413      1.00000
     41      -2.6038      1.00000
     42      -2.5088      1.00000
     43      -2.4534      1.00000
     44      -2.1636      1.00000
     45      -2.0711      1.00000
     46      -2.0250      1.00000
     47      -1.8053      1.00000
     48      -1.7943      1.00000
     49      -1.7131      1.00000
     50      -1.6942      1.00000
     51      -1.5971      1.00000
     52      -1.5375      1.00000
     53      -1.4137      1.00000
     54      -1.4122      1.00000
     55      -1.3811      1.00000
     56      -0.9991      1.00000
     57      -0.9829      1.00000
     58      -0.8394      1.00000
     59      -0.7752      1.00000
     60      -0.7700      1.00000
     61      -0.4592      1.00000
     62      -0.3233      1.00000
     63      -0.1663      1.00000
     64      -0.1225      1.00000
     65       0.0205      0.90221
     66       0.1634      0.00299
     67       0.2153      0.00001
     68       0.5341      0.00000
     69       1.5941      0.00000
     70       2.0908      0.00000
     71       2.1775      0.00000
     72       2.1987      0.00000
     73       2.9985      0.00000
     74       3.0636      0.00000
     75       4.5494      0.00000
     76       4.6623      0.00000
     77       4.8576      0.00000
     78       5.4827      0.00000
     79       6.4859      0.00000
     80       6.7647      0.00000
     81       7.4323      0.00000
     82       7.4500      0.00000
     83       7.4930      0.00000
     84       7.5244      0.00000
     85       7.7425      0.00000
     86       7.9429      0.00000
     87       7.9997      0.00000
     88       8.0326      0.00000
     89       8.3278      0.00000
     90       8.7006      0.00000
     91       9.1848      0.00000
     92       9.3851      0.00000
     93       9.5674      0.00000
     94       9.7221      0.00000
     95       9.7899      0.00000
     96       9.8090      0.00000
     97       9.9955      0.00000
     98      10.2396      0.00000
     99      10.4998      0.00000
    100      10.7044      0.00000
    101      11.0363      0.00000
    102      11.1867      0.00000
    103      11.4562      0.00000
    104      11.6854      0.00000
    105      11.8981      0.00000
    106      12.1020      0.00000
    107      12.3976      0.00000
    108      12.4357      0.00000
    109      12.6040      0.00000
    110      12.7043      0.00000
    111      12.8353      0.00000
    112      12.8780      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.004  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.004  -6.517   0.003  -0.002  -0.012   0.004  -6.619   0.003
 -0.003   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.605
 -0.007  -0.002   0.006  -6.518   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.692  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.004  -6.619   0.003  -0.002  -0.012   0.004  -6.705   0.003
 -0.003   0.003  -6.605   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.620   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.789  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.674   0.005   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.005  -6.502   0.003  -0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.480   0.005   0.000   0.001   0.003  -6.583
 -0.005  -0.000   0.005  -6.501   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.853   0.005   0.001
  0.005  -6.605   0.003  -0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.583   0.005   0.000   0.001   0.003  -6.670
 -0.005  -0.000   0.005  -6.603   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.773   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.552   0.015  -0.064  -0.183  -0.006  -1.718  -0.011   0.043   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.015   4.616   0.070  -0.055  -0.213  -0.008  -2.684  -0.045   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.467   0.127  -0.035   0.046  -0.046  -2.924  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.574   0.011   0.022   0.037  -0.080  -2.656  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.035   0.011   2.551   0.004   0.029   0.023  -0.008  -1.717  -0.001  -0.000  -0.058  -0.001   0.001   0.003
 -1.718  -0.008   0.046   0.022   0.004   2.476   0.006  -0.031   0.107  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.037   0.029   0.006   2.638   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.043  -0.045  -2.924  -0.080   0.023  -0.031   0.029   3.160   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.082  -2.656  -0.008   0.107  -0.025   0.053   2.619   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.024  -0.005  -1.717  -0.003   0.093  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.833  -0.027   0.001   2.418  -0.503   0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.021  -0.000  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.058  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.001   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.190   0.027   0.120   0.031   0.064  -0.120  -0.017  -0.074  -0.018  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.006   0.035   0.009  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.120   0.006   0.191  -0.006   0.081  -0.081  -0.004  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.006   0.094   0.026  -0.020  -0.022   0.004  -0.055  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.064   0.009   0.081   0.026   0.116  -0.043  -0.005  -0.050  -0.016  -0.070   0.011  -0.003  -0.001  -0.003  -0.003   0.000
 -0.120  -0.018  -0.081  -0.020  -0.043   0.070   0.011   0.048   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.004  -0.022  -0.005   0.011   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.050   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.018  -0.022   0.004  -0.055  -0.016   0.011   0.014  -0.003   0.027   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.055  -0.017  -0.070   0.029   0.003   0.033   0.010   0.037  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.002  -0.001  -0.001   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.125        -0.123
    CHARGE:  cpu time      0.4028: real time      0.4029
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7286: real time      2.7290
    STRESS:  cpu time      4.4667: real time      4.4679
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1287: real time      0.1287
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35572.00514 35492.03248-42238.05921    -0.00800    -0.49373    25.85514
  Hartree 37574.81761 37559.71337-36833.08376     0.10303    -0.12416     4.48096
  E(xc)    -562.83398  -563.20522  -568.87881     0.00433    -0.01095     0.12396
  Local  -75359.74906-75288.83482 76740.70901    -0.23427     0.34961   -23.54857
  n-local    19.32790    19.56429    19.37550     0.05684    -0.00057    -0.28542
  augment   623.18000   624.84932   665.79362    -0.08379     0.09457    -0.49378
  Kinetic  1843.14560  1866.05325  1953.08039     0.15756     0.22611    -6.15346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98412   -18.70465    10.05941    -0.00429     0.04088    -0.02118
  in kB     -55.67432   -54.85472    29.50101    -0.01258     0.11988    -0.06211
  external pressure =      -27.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.702E-01 0.368E-01 0.187E+04   -.110E+00 -.567E-01 -.187E+04   0.262E-01 0.159E-01 -.118E+01   0.361E-05 -.572E-04 0.108E-03
   -.535E-01 -.184E-01 0.187E+04   0.109E+00 -.362E-01 -.187E+04   -.314E-01 0.342E-01 -.118E+01   -.225E-05 -.236E-04 0.652E-04
   -.422E-01 -.554E-01 0.187E+04   0.177E-01 0.110E+00 -.187E+04   0.157E-01 -.336E-01 -.125E+01   0.297E-04 0.378E-04 0.128E-03
   0.637E-01 0.266E-02 0.187E+04   -.189E-01 -.165E-01 -.187E+04   -.223E-01 0.982E-02 -.232E+01   -.288E-04 0.411E-04 0.122E-03
   0.197E+00 0.177E+01 0.117E+03   -.207E+00 -.217E+01 -.116E+03   -.160E-02 0.393E+00 0.917E+00   -.627E-06 0.155E-04 -.239E-04
   0.187E+00 -.461E+00 0.117E+03   -.174E+00 0.444E+00 -.117E+03   -.184E-01 0.343E-01 0.983E+00   -.389E-05 0.680E-06 0.838E-05
   -.178E+01 -.779E+00 0.117E+03   0.211E+01 0.999E+00 -.117E+03   -.333E+00 -.227E+00 0.783E+00   0.353E-05 -.281E-05 -.425E-04
   0.210E+01 -.705E+00 0.116E+03   -.239E+01 0.879E+00 -.116E+03   0.276E+00 -.187E+00 0.909E+00   0.203E-04 -.171E-04 0.187E-05
   -.273E+01 0.103E+01 -.148E+04   0.293E+01 -.102E+01 0.148E+04   -.127E+00 -.209E-01 -.237E+01   -.757E-04 -.263E-04 -.112E-03
   0.102E+01 -.820E+00 -.160E+04   -.115E+01 0.737E+00 0.160E+04   0.713E-01 0.675E-01 0.649E+00   0.483E-04 0.137E-05 -.139E-03
   -.145E+01 0.108E+01 -.160E+04   0.134E+01 -.106E+01 0.160E+04   0.112E+00 -.428E-01 0.102E+01   0.396E-04 0.231E-04 -.549E-04
   0.119E+01 -.887E+00 -.161E+04   -.116E+01 0.984E+00 0.161E+04   -.155E-01 -.413E-01 0.100E+01   0.148E-04 -.894E-06 -.760E-04
   0.467E+02 -.924E+00 -.139E+04   -.857E+02 0.167E+01 0.140E+04   0.389E+02 -.743E+00 -.114E+02   -.411E-04 0.186E-04 0.203E-04
   -.767E+02 0.133E+01 -.249E+03   0.844E+02 -.147E+01 0.252E+03   -.766E+01 0.134E+00 -.285E+01   0.122E-05 0.493E-06 0.181E-05
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.608E+00 0.163E+02   0.000E+00 0.422E-14 0.568E-12   0.312E+02 -.608E+00 -.163E+02   0.864E-05 0.107E-04 0.791E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013384     -0.003980     -0.946111
      4.15779      0.80017      8.00000         0.024255     -0.020388     -0.928419
      2.77186      3.20067      8.00000        -0.008756      0.020936     -0.993605
      5.54372      3.20067      8.00000         0.022409     -0.004028     -1.574414
      5.54372      1.60033     10.26321        -0.012372      0.001127      1.155738
      2.77186      1.60033     10.26321        -0.004724      0.016352      0.978056
      6.92965      4.00083     10.26321        -0.000028     -0.007152      1.146291
      4.15779      4.00083     10.26321        -0.014006     -0.013327      1.123793
      5.52449      0.00526     12.73366         0.066884     -0.010513     -0.058906
      2.75649      0.00335     12.65894        -0.059368     -0.015402      0.011320
      6.91005      2.40765     12.66179         0.000799     -0.019490      0.016423
      4.14081      2.40309     12.66533         0.008632      0.055675      0.012212
      5.45012      0.01219     14.71592        -0.118086      0.003402      0.053340
      3.60294      4.79695     15.03253         0.107745     -0.003212      0.004282
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000000      0.000042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26643434 eV

  energy  without entropy=      -80.24099370  energy(sigma->0) =      -80.25371402
 d Force =-0.1895721E-03[-0.700E-03, 0.321E-03]  d Energy =-0.1708704E-03-0.187E-04
 d Force =-0.4187075E+01[-0.418E+01,-0.420E+01]  d Ewald  =-0.4187145E+01 0.697E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0388: real time      3.0394


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2996: real time      0.2997
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3338: real time      0.3338
     LOOP+:  cpu time    114.8774: real time    114.9012


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0895
    SETDIJ:  cpu time      2.9072: real time      2.9077
     EDDAV:  cpu time      2.2608: real time      2.2613
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3311: real time      0.3311
    MIXING:  cpu time      0.1004: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time      5.6897: real time      5.6907

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.9154712E-03  (-0.7727584E-01)
 number of electron     127.0000012 magnetization       1.1516563
 augmentation part       37.9341588 magnetization       0.5982665

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037547 electrons x Angstroem
 Tr[quadrupol]      -638.251050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.468031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20723E-01    rms(broyden)= 0.20674E-01
  rms(prec ) = 0.21171E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65440223
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.78213713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02217314
  PAW double counting   =     11054.98376317   -10748.81142724
  entropy T*S    EENTRO =        -0.02543177
  eigenvalues    EBANDS =      -442.64742701
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26551861 eV

  energy without entropy =      -80.24008684  energy(sigma->0) =      -80.25280273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9060: real time      2.9065
     EDDAV:  cpu time      2.3300: real time      2.3303
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3314: real time      0.3316
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.7708: real time      5.7718

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1238920E-02  (-0.1402681E-02)
 number of electron     127.0000012 magnetization       1.1516766
 augmentation part       37.9324620 magnetization       0.5982922

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036449 electrons x Angstroem
 Tr[quadrupol]      -638.256030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11782E-01    rms(broyden)= 0.11776E-01
  rms(prec ) = 0.12649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9504
  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66810151
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.76959819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01237393
  PAW double counting   =     11054.52498463   -10748.34983758
  entropy T*S    EENTRO =        -0.02541603
  eigenvalues    EBANDS =      -442.66793182
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26675753 eV

  energy without entropy =      -80.24134150  energy(sigma->0) =      -80.25404952


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9075: real time      2.9080
     EDDAV:  cpu time      2.3675: real time      2.3678
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3325
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.8225: real time      5.8236

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1003616E-03  (-0.5627688E-04)
 number of electron     127.0000012 magnetization       1.1519806
 augmentation part       37.9334062 magnetization       0.5955267

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040266 electrons x Angstroem
 Tr[quadrupol]      -638.249225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000269 eV
 added-field ion interaction         -0.501934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13354E-01    rms(broyden)= 0.13354E-01
  rms(prec ) = 0.17334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  1.1481  0.3441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62046428
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.66127696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01585000
  PAW double counting   =     11053.95040086   -10747.77606907
  entropy T*S    EENTRO =        -0.02528788
  eigenvalues    EBANDS =      -442.73150514
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26685789 eV

  energy without entropy =      -80.24157001  energy(sigma->0) =      -80.25421395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9070: real time      2.9076
     EDDAV:  cpu time      2.3015: real time      2.3018
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3568: real time      0.3569
    MIXING:  cpu time      0.1046: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.7807: real time      5.7817

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.9732079E-04  (-0.5723800E-04)
 number of electron     127.0000012 magnetization       1.1523879
 augmentation part       37.9344030 magnetization       0.5986090

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035610 electrons x Angstroem
 Tr[quadrupol]      -638.250872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000210 eV
 added-field ion interaction         -0.443887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98283E-02    rms(broyden)= 0.98280E-02
  rms(prec ) = 0.12843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  1.4821  0.5799  0.2107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67856962
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.63940780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01521141
  PAW double counting   =     11053.76886561   -10747.59404177
  entropy T*S    EENTRO =        -0.02558059
  eigenvalues    EBANDS =      -442.81094306
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26676057 eV

  energy without entropy =      -80.24117998  energy(sigma->0) =      -80.25397027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1207: real time      0.1209
    SETDIJ:  cpu time      2.9120: real time      2.9129
     EDDAV:  cpu time      2.3365: real time      2.3370
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3338: real time      0.3338
    MIXING:  cpu time      0.1053: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      5.8091: real time      5.8106

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.8675784E-04  (-0.2579457E-04)
 number of electron     127.0000012 magnetization       1.1523825
 augmentation part       37.9330878 magnetization       0.6002010

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037933 electrons x Angstroem
 Tr[quadrupol]      -638.254391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000238 eV
 added-field ion interaction         -0.472842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76737E-02    rms(broyden)= 0.76736E-02
  rms(prec ) = 0.83590E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8854
  2.2170  0.8135  0.3229  0.1882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64958593
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.75055446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01381126
  PAW double counting   =     11053.57772727   -10747.40013413
  entropy T*S    EENTRO =        -0.02529160
  eigenvalues    EBANDS =      -442.67238410
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26667381 eV

  energy without entropy =      -80.24138222  energy(sigma->0) =      -80.25402802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9041: real time      2.9046
     EDDAV:  cpu time      2.3747: real time      2.3752
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3308: real time      0.3308
    MIXING:  cpu time      0.1064: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.8291: real time      5.8303

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1076693E-04  (-0.8551207E-05)
 number of electron     127.0000012 magnetization       1.1526197
 augmentation part       37.9333373 magnetization       0.5976245

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037191 electrons x Angstroem
 Tr[quadrupol]      -638.253433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000229 eV
 added-field ion interaction         -0.463597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22617E-02    rms(broyden)= 0.22615E-02
  rms(prec ) = 0.24066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8590
  2.3355  0.8751  0.5600  0.1857  0.3385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65884044
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.70577473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01311121
  PAW double counting   =     11053.32158086   -10747.14257048
  entropy T*S    EENTRO =        -0.02547736
  eigenvalues    EBANDS =      -442.72693900
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26666305 eV

  energy without entropy =      -80.24118569  energy(sigma->0) =      -80.25392437


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9097: real time      2.9103
     EDDAV:  cpu time      2.4099: real time      2.4103
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3316
    MIXING:  cpu time      0.1076: real time      0.1076
    --------------------------------------------
      LOOP:  cpu time      5.8696: real time      5.8708

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.3941546E-05  (-0.1008679E-05)
 number of electron     127.0000012 magnetization       1.1526576
 augmentation part       37.9335122 magnetization       0.5988609

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037257 electrons x Angstroem
 Tr[quadrupol]      -638.253416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction         -0.464425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12794E-02    rms(broyden)= 0.12793E-02
  rms(prec ) = 0.13750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.3359  0.8378  0.7126  0.1861  0.3688  0.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65801225
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.70574575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01346861
  PAW double counting   =     11053.29361357   -10747.11465297
  entropy T*S    EENTRO =        -0.02538942
  eigenvalues    EBANDS =      -442.72653140
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26665911 eV

  energy without entropy =      -80.24126969  energy(sigma->0) =      -80.25396440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1101
    SETDIJ:  cpu time      2.9059: real time      2.9065
     EDDAV:  cpu time      2.1243: real time      2.1247
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1410: real time      5.1421

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.7483104E-06  (-0.2093746E-06)
 number of electron     127.0000012 magnetization       1.1526576
 augmentation part       37.9335122 magnetization       0.5988609

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037299 electrons x Angstroem
 Tr[quadrupol]      -638.253418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction         -0.464939 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65749773
  Ewald energy   TEWEN  =     28823.12259318
  -Hartree energ DENC   =    -38298.70555128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01359866
  PAW double counting   =     11053.30291019   -10747.12398065
  entropy T*S    EENTRO =        -0.02542826
  eigenvalues    EBANDS =      -442.72627226
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26665985 eV

  energy without entropy =      -80.24123160  energy(sigma->0) =      -80.25394572


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7397       2 -73.7466       3 -73.7467       4 -73.7703       5 -74.1239
       6 -73.9451       7 -74.1221       8 -74.1168       9 -74.6380      10 -73.6374
      11 -73.6359      12 -73.6253      13 -75.2061      14 -38.9880
 
 
 
 E-fermi :   0.0662     XC(G=0):  -5.6312     alpha+bet : -5.6948

 val. band max:        0.0444312150   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0672132702   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0227820552
 Fermi energy:         0.0662119641

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8621      1.00000
      2      -9.1778      1.00000
      3      -7.5894      1.00000
      4      -7.0780      1.00000
      5      -6.8145      1.00000
      6      -6.5944      1.00000
      7      -6.5793      1.00000
      8      -6.5014      1.00000
      9      -6.3595      1.00000
     10      -6.3567      1.00000
     11      -6.3038      1.00000
     12      -5.9190      1.00000
     13      -5.9149      1.00000
     14      -5.8504      1.00000
     15      -5.7787      1.00000
     16      -5.7642      1.00000
     17      -5.6819      1.00000
     18      -4.6669      1.00000
     19      -4.5498      1.00000
     20      -4.1376      1.00000
     21      -4.0044      1.00000
     22      -3.9698      1.00000
     23      -3.9085      1.00000
     24      -3.7663      1.00000
     25      -3.6402      1.00000
     26      -3.6394      1.00000
     27      -3.5211      1.00000
     28      -3.3258      1.00000
     29      -3.3210      1.00000
     30      -3.1989      1.00000
     31      -3.1971      1.00000
     32      -2.9858      1.00000
     33      -2.9318      1.00000
     34      -2.8639      1.00000
     35      -2.8533      1.00000
     36      -2.4271      1.00000
     37      -2.2660      1.00000
     38      -2.2266      1.00000
     39      -1.9211      1.00000
     40      -1.5538      1.00000
     41      -1.4504      1.00000
     42      -1.4146      1.00000
     43      -1.4036      1.00000
     44      -1.3645      1.00000
     45      -1.3462      1.00000
     46      -1.3081      1.00000
     47      -0.9361      1.00000
     48      -0.7741      1.00000
     49      -0.6890      1.00000
     50      -0.6246      1.00000
     51      -0.3754      1.00000
     52      -0.3394      1.00000
     53      -0.2644      1.00000
     54      -0.2067      1.00000
     55      -0.2015      1.00000
     56      -0.1171      1.00000
     57      -0.1070      1.00000
     58       0.0367      0.79814
     59       0.0672      0.48870
     60       0.0690      0.46817
     61       0.2082      0.00003
     62       0.2551      0.00000
     63       0.2587      0.00000
     64       0.3825      0.00000
     65       0.3830      0.00000
     66       0.3835      0.00000
     67       0.4693      0.00000
     68       0.9777      0.00000
     69       1.1406      0.00000
     70       1.2737      0.00000
     71       1.6165      0.00000
     72       2.7157      0.00000
     73       2.7444      0.00000
     74       2.7756      0.00000
     75       2.7835      0.00000
     76       2.8129      0.00000
     77       2.8503      0.00000
     78       5.2404      0.00000
     79       5.6579      0.00000
     80       5.8434      0.00000
     81       5.8728      0.00000
     82       5.9407      0.00000
     83       6.0608      0.00000
     84       6.0984      0.00000
     85       6.3699      0.00000
     86       6.4350      0.00000
     87       6.7970      0.00000
     88       6.8572      0.00000
     89       7.7431      0.00000
     90       7.9408      0.00000
     91       8.5202      0.00000
     92       9.1823      0.00000
     93       9.4376      0.00000
     94       9.8371      0.00000
     95      10.1609      0.00000
     96      10.6201      0.00000
     97      10.7846      0.00000
     98      10.9074      0.00000
     99      11.0236      0.00000
    100      11.0386      0.00000
    101      11.0894      0.00000
    102      11.1342      0.00000
    103      11.2229      0.00000
    104      11.5203      0.00000
    105      11.9597      0.00000
    106      12.0240      0.00000
    107      12.0906      0.00000
    108      12.1955      0.00000
    109      12.4077      0.00000
    110      12.4368      0.00000
    111      12.5236      0.00000
    112      12.7330      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8607      1.00000
      2      -7.4269      1.00000
      3      -7.3268      1.00000
      4      -6.7010      1.00000
      5      -6.0868      1.00000
      6      -6.0259      1.00000
      7      -5.7210      1.00000
      8      -5.6541      1.00000
      9      -5.5381      1.00000
     10      -5.5267      1.00000
     11      -5.3739      1.00000
     12      -5.3403      1.00000
     13      -5.0556      1.00000
     14      -5.0174      1.00000
     15      -4.8157      1.00000
     16      -4.7208      1.00000
     17      -4.6481      1.00000
     18      -4.6305      1.00000
     19      -4.4044      1.00000
     20      -4.3097      1.00000
     21      -4.2312      1.00000
     22      -4.1864      1.00000
     23      -4.1549      1.00000
     24      -4.1135      1.00000
     25      -3.9557      1.00000
     26      -3.7171      1.00000
     27      -3.6293      1.00000
     28      -3.5944      1.00000
     29      -3.5084      1.00000
     30      -3.3773      1.00000
     31      -3.3394      1.00000
     32      -3.3081      1.00000
     33      -3.1911      1.00000
     34      -3.0582      1.00000
     35      -3.0299      1.00000
     36      -2.9788      1.00000
     37      -2.9502      1.00000
     38      -2.9217      1.00000
     39      -2.8362      1.00000
     40      -2.6624      1.00000
     41      -2.6376      1.00000
     42      -2.5372      1.00000
     43      -2.4263      1.00000
     44      -2.1871      1.00000
     45      -2.1661      1.00000
     46      -2.0855      1.00000
     47      -1.8573      1.00000
     48      -1.8427      1.00000
     49      -1.7599      1.00000
     50      -1.7399      1.00000
     51      -1.6382      1.00000
     52      -1.5923      1.00000
     53      -1.5568      1.00000
     54      -1.4676      1.00000
     55      -1.4454      1.00000
     56      -1.3001      1.00000
     57      -0.9227      1.00000
     58      -0.8836      1.00000
     59      -0.8328      1.00000
     60      -0.7394      1.00000
     61      -0.5423      1.00000
     62      -0.4731      1.00000
     63      -0.2166      1.00000
     64      -0.1354      1.00000
     65      -0.0458      0.99923
     66       0.0371      0.79475
     67       0.1132      0.09181
     68       0.4754      0.00000
     69       1.5035      0.00000
     70       2.0367      0.00000
     71       2.1232      0.00000
     72       2.1826      0.00000
     73       3.0112      0.00000
     74       3.0156      0.00000
     75       4.5444      0.00000
     76       4.6897      0.00000
     77       4.8203      0.00000
     78       5.4529      0.00000
     79       6.3831      0.00000
     80       6.8280      0.00000
     81       7.2869      0.00000
     82       7.4065      0.00000
     83       7.4815      0.00000
     84       7.5603      0.00000
     85       7.7260      0.00000
     86       7.8523      0.00000
     87       7.9740      0.00000
     88       8.0030      0.00000
     89       8.2887      0.00000
     90       8.5771      0.00000
     91       9.1699      0.00000
     92       9.4129      0.00000
     93       9.4725      0.00000
     94       9.6091      0.00000
     95       9.7030      0.00000
     96       9.8405      0.00000
     97       9.9665      0.00000
     98      10.0606      0.00000
     99      10.4904      0.00000
    100      10.6392      0.00000
    101      10.8795      0.00000
    102      11.0128      0.00000
    103      11.4398      0.00000
    104      11.5389      0.00000
    105      11.8546      0.00000
    106      12.0925      0.00000
    107      12.2329      0.00000
    108      12.4990      0.00000
    109      12.5493      0.00000
    110      12.6738      0.00000
    111      12.7655      0.00000
    112      12.8428      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8607      1.00000
      2      -7.4243      1.00000
      3      -7.3339      1.00000
      4      -6.6840      1.00000
      5      -6.0763      1.00000
      6      -6.0597      1.00000
      7      -5.6904      1.00000
      8      -5.6256      1.00000
      9      -5.5313      1.00000
     10      -5.5141      1.00000
     11      -5.3793      1.00000
     12      -5.3298      1.00000
     13      -5.0652      1.00000
     14      -5.0178      1.00000
     15      -4.9147      1.00000
     16      -4.7437      1.00000
     17      -4.6505      1.00000
     18      -4.6156      1.00000
     19      -4.4378      1.00000
     20      -4.3265      1.00000
     21      -4.2170      1.00000
     22      -4.1817      1.00000
     23      -4.1420      1.00000
     24      -4.1022      1.00000
     25      -3.8700      1.00000
     26      -3.7223      1.00000
     27      -3.6273      1.00000
     28      -3.5978      1.00000
     29      -3.4927      1.00000
     30      -3.3783      1.00000
     31      -3.3605      1.00000
     32      -3.3146      1.00000
     33      -3.1960      1.00000
     34      -3.0581      1.00000
     35      -3.0236      1.00000
     36      -2.9879      1.00000
     37      -2.9505      1.00000
     38      -2.9125      1.00000
     39      -2.8141      1.00000
     40      -2.6731      1.00000
     41      -2.6293      1.00000
     42      -2.5370      1.00000
     43      -2.5133      1.00000
     44      -2.1857      1.00000
     45      -2.1659      1.00000
     46      -2.0666      1.00000
     47      -1.8595      1.00000
     48      -1.8438      1.00000
     49      -1.7503      1.00000
     50      -1.7389      1.00000
     51      -1.6403      1.00000
     52      -1.6009      1.00000
     53      -1.5320      1.00000
     54      -1.4692      1.00000
     55      -1.4662      1.00000
     56      -1.2985      1.00000
     57      -0.9217      1.00000
     58      -0.8688      1.00000
     59      -0.8285      1.00000
     60      -0.7448      1.00000
     61      -0.5358      1.00000
     62      -0.4620      1.00000
     63      -0.2245      1.00000
     64      -0.1439      1.00000
     65      -0.0514      0.99956
     66       0.0299      0.84763
     67       0.1286      0.03888
     68       0.4871      0.00000
     69       1.5076      0.00000
     70       2.0375      0.00000
     71       2.1232      0.00000
     72       2.1847      0.00000
     73       3.0085      0.00000
     74       3.0156      0.00000
     75       4.5172      0.00000
     76       4.7141      0.00000
     77       4.8171      0.00000
     78       5.4753      0.00000
     79       6.3936      0.00000
     80       6.8238      0.00000
     81       7.2925      0.00000
     82       7.4340      0.00000
     83       7.4982      0.00000
     84       7.5651      0.00000
     85       7.7111      0.00000
     86       7.8774      0.00000
     87       7.9713      0.00000
     88       7.9869      0.00000
     89       8.3054      0.00000
     90       8.5243      0.00000
     91       9.1158      0.00000
     92       9.3741      0.00000
     93       9.5146      0.00000
     94       9.6252      0.00000
     95       9.6889      0.00000
     96       9.8674      0.00000
     97       9.9732      0.00000
     98      10.0100      0.00000
     99      10.4595      0.00000
    100      10.6382      0.00000
    101      10.8782      0.00000
    102      11.0009      0.00000
    103      11.3571      0.00000
    104      11.6017      0.00000
    105      11.9060      0.00000
    106      12.1292      0.00000
    107      12.2833      0.00000
    108      12.4671      0.00000
    109      12.6496      0.00000
    110      12.6798      0.00000
    111      12.7325      0.00000
    112      12.8316      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8609      1.00000
      2      -7.4254      1.00000
      3      -7.3268      1.00000
      4      -6.6840      1.00000
      5      -6.0925      1.00000
      6      -6.0543      1.00000
      7      -5.7044      1.00000
      8      -5.6437      1.00000
      9      -5.5351      1.00000
     10      -5.5151      1.00000
     11      -5.3883      1.00000
     12      -5.3040      1.00000
     13      -5.0572      1.00000
     14      -5.0133      1.00000
     15      -4.8620      1.00000
     16      -4.7466      1.00000
     17      -4.6543      1.00000
     18      -4.6089      1.00000
     19      -4.4280      1.00000
     20      -4.2806      1.00000
     21      -4.2393      1.00000
     22      -4.1821      1.00000
     23      -4.1342      1.00000
     24      -4.0387      1.00000
     25      -3.9607      1.00000
     26      -3.7972      1.00000
     27      -3.6111      1.00000
     28      -3.5760      1.00000
     29      -3.4839      1.00000
     30      -3.3778      1.00000
     31      -3.3499      1.00000
     32      -3.3098      1.00000
     33      -3.1870      1.00000
     34      -3.0540      1.00000
     35      -3.0307      1.00000
     36      -3.0020      1.00000
     37      -2.9514      1.00000
     38      -2.9213      1.00000
     39      -2.8059      1.00000
     40      -2.6771      1.00000
     41      -2.6546      1.00000
     42      -2.5606      1.00000
     43      -2.5332      1.00000
     44      -2.2216      1.00000
     45      -2.1747      1.00000
     46      -2.1507      1.00000
     47      -1.8577      1.00000
     48      -1.8279      1.00000
     49      -1.7617      1.00000
     50      -1.7388      1.00000
     51      -1.6339      1.00000
     52      -1.5938      1.00000
     53      -1.4689      1.00000
     54      -1.4656      1.00000
     55      -1.4234      1.00000
     56      -1.0626      1.00000
     57      -1.0451      1.00000
     58      -0.9042      1.00000
     59      -0.8505      1.00000
     60      -0.8233      1.00000
     61      -0.5114      1.00000
     62      -0.3734      1.00000
     63      -0.2206      1.00000
     64      -0.1810      1.00000
     65      -0.0504      0.99951
     66       0.0444      0.73107
     67       0.1241      0.05075
     68       0.4784      0.00000
     69       1.5453      0.00000
     70       2.0283      0.00000
     71       2.1140      0.00000
     72       2.1390      0.00000
     73       2.9768      0.00000
     74       3.0252      0.00000
     75       4.5224      0.00000
     76       4.6397      0.00000
     77       4.8207      0.00000
     78       5.4426      0.00000
     79       6.4600      0.00000
     80       6.7400      0.00000
     81       7.4102      0.00000
     82       7.4347      0.00000
     83       7.4557      0.00000
     84       7.4900      0.00000
     85       7.6530      0.00000
     86       7.8531      0.00000
     87       7.9815      0.00000
     88       8.0080      0.00000
     89       8.3047      0.00000
     90       8.6623      0.00000
     91       9.1555      0.00000
     92       9.3531      0.00000
     93       9.5380      0.00000
     94       9.6694      0.00000
     95       9.7572      0.00000
     96       9.7775      0.00000
     97       9.9610      0.00000
     98      10.2104      0.00000
     99      10.4707      0.00000
    100      10.6835      0.00000
    101      10.9490      0.00000
    102      11.1081      0.00000
    103      11.4416      0.00000
    104      11.6580      0.00000
    105      11.8612      0.00000
    106      12.0668      0.00000
    107      12.3651      0.00000
    108      12.3985      0.00000
    109      12.5707      0.00000
    110      12.6601      0.00000
    111      12.7929      0.00000
    112      12.8530      0.00000
 Fermi energy:         0.0662119641

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8497      1.00000
      2      -9.1614      1.00000
      3      -7.5823      1.00000
      4      -7.0327      1.00000
      5      -6.7827      1.00000
      6      -6.5115      1.00000
      7      -6.4887      1.00000
      8      -6.4338      1.00000
      9      -6.3265      1.00000
     10      -6.3241      1.00000
     11      -6.2671      1.00000
     12      -5.9010      1.00000
     13      -5.8973      1.00000
     14      -5.8325      1.00000
     15      -5.7217      1.00000
     16      -5.7060      1.00000
     17      -5.6237      1.00000
     18      -4.6434      1.00000
     19      -4.5292      1.00000
     20      -4.1132      1.00000
     21      -3.9537      1.00000
     22      -3.9072      1.00000
     23      -3.8403      1.00000
     24      -3.6904      1.00000
     25      -3.5168      1.00000
     26      -3.5150      1.00000
     27      -3.4596      1.00000
     28      -3.2726      1.00000
     29      -3.2654      1.00000
     30      -3.1728      1.00000
     31      -3.1706      1.00000
     32      -2.9602      1.00000
     33      -2.8646      1.00000
     34      -2.7989      1.00000
     35      -2.7934      1.00000
     36      -2.3909      1.00000
     37      -2.2426      1.00000
     38      -2.2015      1.00000
     39      -1.8517      1.00000
     40      -1.5219      1.00000
     41      -1.4035      1.00000
     42      -1.3444      1.00000
     43      -1.3325      1.00000
     44      -1.3243      1.00000
     45      -1.2841      1.00000
     46      -1.2354      1.00000
     47      -0.8921      1.00000
     48      -0.7428      1.00000
     49      -0.6595      1.00000
     50      -0.5783      1.00000
     51      -0.3065      1.00000
     52      -0.2740      1.00000
     53      -0.2095      1.00000
     54      -0.1581      1.00000
     55      -0.1515      1.00000
     56      -0.0523      0.99960
     57      -0.0410      0.99878
     58       0.1954      0.00013
     59       0.2061      0.00004
     60       0.2109      0.00002
     61       0.2568      0.00000
     62       0.2909      0.00000
     63       0.2949      0.00000
     64       0.4264      0.00000
     65       0.4636      0.00000
     66       0.4669      0.00000
     67       0.4928      0.00000
     68       0.9954      0.00000
     69       1.1479      0.00000
     70       1.2838      0.00000
     71       1.6325      0.00000
     72       2.7479      0.00000
     73       2.7893      0.00000
     74       2.8125      0.00000
     75       2.8263      0.00000
     76       2.8692      0.00000
     77       2.8909      0.00000
     78       5.2851      0.00000
     79       5.6730      0.00000
     80       5.8710      0.00000
     81       5.9017      0.00000
     82       6.0008      0.00000
     83       6.0920      0.00000
     84       6.1234      0.00000
     85       6.4794      0.00000
     86       6.5168      0.00000
     87       6.8514      0.00000
     88       6.9091      0.00000
     89       7.7843      0.00000
     90       8.0132      0.00000
     91       8.5865      0.00000
     92       9.1997      0.00000
     93       9.4501      0.00000
     94       9.8545      0.00000
     95      10.1898      0.00000
     96      10.6411      0.00000
     97      10.8153      0.00000
     98      10.9414      0.00000
     99      11.0380      0.00000
    100      11.0465      0.00000
    101      11.0992      0.00000
    102      11.1476      0.00000
    103      11.2820      0.00000
    104      11.5482      0.00000
    105      12.0055      0.00000
    106      12.0824      0.00000
    107      12.1493      0.00000
    108      12.2834      0.00000
    109      12.4785      0.00000
    110      12.5289      0.00000
    111      12.6190      0.00000
    112      12.8118      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8483      1.00000
      2      -7.4070      1.00000
      3      -7.3043      1.00000
      4      -6.6895      1.00000
      5      -6.0663      1.00000
      6      -6.0013      1.00000
      7      -5.6706      1.00000
      8      -5.5870      1.00000
      9      -5.5005      1.00000
     10      -5.4808      1.00000
     11      -5.3286      1.00000
     12      -5.2935      1.00000
     13      -4.9699      1.00000
     14      -4.9122      1.00000
     15      -4.7614      1.00000
     16      -4.6764      1.00000
     17      -4.6087      1.00000
     18      -4.5922      1.00000
     19      -4.3698      1.00000
     20      -4.2803      1.00000
     21      -4.1587      1.00000
     22      -4.1237      1.00000
     23      -4.0933      1.00000
     24      -4.0624      1.00000
     25      -3.8896      1.00000
     26      -3.6643      1.00000
     27      -3.5974      1.00000
     28      -3.5462      1.00000
     29      -3.4685      1.00000
     30      -3.3278      1.00000
     31      -3.3092      1.00000
     32      -3.2572      1.00000
     33      -3.1641      1.00000
     34      -3.0164      1.00000
     35      -2.9948      1.00000
     36      -2.9361      1.00000
     37      -2.9135      1.00000
     38      -2.8860      1.00000
     39      -2.7879      1.00000
     40      -2.6180      1.00000
     41      -2.5695      1.00000
     42      -2.4570      1.00000
     43      -2.3955      1.00000
     44      -2.1064      1.00000
     45      -2.0577      1.00000
     46      -2.0037      1.00000
     47      -1.8172      1.00000
     48      -1.7946      1.00000
     49      -1.7212      1.00000
     50      -1.6868      1.00000
     51      -1.5996      1.00000
     52      -1.5363      1.00000
     53      -1.5230      1.00000
     54      -1.4164      1.00000
     55      -1.3816      1.00000
     56      -1.2385      1.00000
     57      -0.8644      1.00000
     58      -0.7954      1.00000
     59      -0.7855      1.00000
     60      -0.6795      1.00000
     61      -0.4956      1.00000
     62      -0.4112      1.00000
     63      -0.1629      1.00000
     64      -0.0802      0.99998
     65       0.0261      0.87149
     66       0.1612      0.00361
     67       0.2072      0.00003
     68       0.5290      0.00000
     69       1.5534      0.00000
     70       2.1108      0.00000
     71       2.1878      0.00000
     72       2.2337      0.00000
     73       3.0349      0.00000
     74       3.0526      0.00000
     75       4.5663      0.00000
     76       4.7210      0.00000
     77       4.8581      0.00000
     78       5.4877      0.00000
     79       6.4046      0.00000
     80       6.8655      0.00000
     81       7.3094      0.00000
     82       7.4458      0.00000
     83       7.5161      0.00000
     84       7.5988      0.00000
     85       7.8474      0.00000
     86       7.9770      0.00000
     87       8.0040      0.00000
     88       8.0386      0.00000
     89       8.3173      0.00000
     90       8.6181      0.00000
     91       9.2095      0.00000
     92       9.4615      0.00000
     93       9.5018      0.00000
     94       9.6674      0.00000
     95       9.7438      0.00000
     96       9.8960      0.00000
     97      10.0250      0.00000
     98      10.1050      0.00000
     99      10.5148      0.00000
    100      10.6764      0.00000
    101      11.0085      0.00000
    102      11.1474      0.00000
    103      11.4711      0.00000
    104      11.5689      0.00000
    105      11.9060      0.00000
    106      12.1383      0.00000
    107      12.2820      0.00000
    108      12.5550      0.00000
    109      12.6043      0.00000
    110      12.7349      0.00000
    111      12.8205      0.00000
    112      12.8805      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8483      1.00000
      2      -7.4047      1.00000
      3      -7.3116      1.00000
      4      -6.6727      1.00000
      5      -6.0567      1.00000
      6      -6.0335      1.00000
      7      -5.6367      1.00000
      8      -5.5637      1.00000
      9      -5.4933      1.00000
     10      -5.4688      1.00000
     11      -5.3341      1.00000
     12      -5.2832      1.00000
     13      -4.9858      1.00000
     14      -4.9117      1.00000
     15      -4.8559      1.00000
     16      -4.7009      1.00000
     17      -4.6128      1.00000
     18      -4.5773      1.00000
     19      -4.3847      1.00000
     20      -4.2972      1.00000
     21      -4.1447      1.00000
     22      -4.1240      1.00000
     23      -4.1094      1.00000
     24      -4.0188      1.00000
     25      -3.8096      1.00000
     26      -3.6764      1.00000
     27      -3.6012      1.00000
     28      -3.5431      1.00000
     29      -3.4551      1.00000
     30      -3.3323      1.00000
     31      -3.3234      1.00000
     32      -3.2597      1.00000
     33      -3.1694      1.00000
     34      -3.0168      1.00000
     35      -2.9884      1.00000
     36      -2.9462      1.00000
     37      -2.9134      1.00000
     38      -2.8762      1.00000
     39      -2.7645      1.00000
     40      -2.6277      1.00000
     41      -2.5660      1.00000
     42      -2.4818      1.00000
     43      -2.4581      1.00000
     44      -2.0976      1.00000
     45      -2.0545      1.00000
     46      -1.9917      1.00000
     47      -1.8145      1.00000
     48      -1.7974      1.00000
     49      -1.7223      1.00000
     50      -1.6768      1.00000
     51      -1.6020      1.00000
     52      -1.5462      1.00000
     53      -1.4976      1.00000
     54      -1.4189      1.00000
     55      -1.4000      1.00000
     56      -1.2366      1.00000
     57      -0.8641      1.00000
     58      -0.7823      1.00000
     59      -0.7788      1.00000
     60      -0.6854      1.00000
     61      -0.4882      1.00000
     62      -0.4000      1.00000
     63      -0.1730      1.00000
     64      -0.0868      0.99999
     65       0.0187      0.91067
     66       0.1568      0.00521
     67       0.2174      0.00001
     68       0.5410      0.00000
     69       1.5586      0.00000
     70       2.1117      0.00000
     71       2.1850      0.00000
     72       2.2366      0.00000
     73       3.0303      0.00000
     74       3.0538      0.00000
     75       4.5403      0.00000
     76       4.7462      0.00000
     77       4.8537      0.00000
     78       5.5075      0.00000
     79       6.4184      0.00000
     80       6.8596      0.00000
     81       7.3134      0.00000
     82       7.4734      0.00000
     83       7.5332      0.00000
     84       7.6040      0.00000
     85       7.8388      0.00000
     86       7.9971      0.00000
     87       8.0034      0.00000
     88       8.0229      0.00000
     89       8.3321      0.00000
     90       8.5614      0.00000
     91       9.1487      0.00000
     92       9.4265      0.00000
     93       9.5546      0.00000
     94       9.6739      0.00000
     95       9.7436      0.00000
     96       9.9201      0.00000
     97      10.0291      0.00000
     98      10.0490      0.00000
     99      10.4868      0.00000
    100      10.6674      0.00000
    101      11.0097      0.00000
    102      11.1371      0.00000
    103      11.3973      0.00000
    104      11.6355      0.00000
    105      11.9467      0.00000
    106      12.1725      0.00000
    107      12.3314      0.00000
    108      12.5199      0.00000
    109      12.7137      0.00000
    110      12.7385      0.00000
    111      12.7921      0.00000
    112      12.8641      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8485      1.00000
      2      -7.4058      1.00000
      3      -7.3048      1.00000
      4      -6.6724      1.00000
      5      -6.0740      1.00000
      6      -6.0290      1.00000
      7      -5.6543      1.00000
      8      -5.5804      1.00000
      9      -5.4948      1.00000
     10      -5.4714      1.00000
     11      -5.3435      1.00000
     12      -5.2570      1.00000
     13      -4.9709      1.00000
     14      -4.9083      1.00000
     15      -4.8062      1.00000
     16      -4.7047      1.00000
     17      -4.6134      1.00000
     18      -4.5713      1.00000
     19      -4.3858      1.00000
     20      -4.2277      1.00000
     21      -4.1846      1.00000
     22      -4.1153      1.00000
     23      -4.0964      1.00000
     24      -3.9704      1.00000
     25      -3.9095      1.00000
     26      -3.7400      1.00000
     27      -3.5822      1.00000
     28      -3.5194      1.00000
     29      -3.4502      1.00000
     30      -3.3257      1.00000
     31      -3.3212      1.00000
     32      -3.2560      1.00000
     33      -3.1605      1.00000
     34      -3.0114      1.00000
     35      -2.9920      1.00000
     36      -2.9598      1.00000
     37      -2.9144      1.00000
     38      -2.8860      1.00000
     39      -2.7565      1.00000
     40      -2.6401      1.00000
     41      -2.6064      1.00000
     42      -2.5125      1.00000
     43      -2.4536      1.00000
     44      -2.1630      1.00000
     45      -2.0714      1.00000
     46      -2.0252      1.00000
     47      -1.8055      1.00000
     48      -1.7935      1.00000
     49      -1.7126      1.00000
     50      -1.6934      1.00000
     51      -1.5969      1.00000
     52      -1.5373      1.00000
     53      -1.4136      1.00000
     54      -1.4100      1.00000
     55      -1.3830      1.00000
     56      -0.9988      1.00000
     57      -0.9835      1.00000
     58      -0.8393      1.00000
     59      -0.7750      1.00000
     60      -0.7699      1.00000
     61      -0.4586      1.00000
     62      -0.3240      1.00000
     63      -0.1659      1.00000
     64      -0.1220      1.00000
     65       0.0211      0.89915
     66       0.1633      0.00302
     67       0.2152      0.00001
     68       0.5320      0.00000
     69       1.5948      0.00000
     70       2.0907      0.00000
     71       2.1769      0.00000
     72       2.1982      0.00000
     73       2.9985      0.00000
     74       3.0629      0.00000
     75       4.5497      0.00000
     76       4.6630      0.00000
     77       4.8587      0.00000
     78       5.4786      0.00000
     79       6.4836      0.00000
     80       6.7738      0.00000
     81       7.4381      0.00000
     82       7.4559      0.00000
     83       7.4941      0.00000
     84       7.5251      0.00000
     85       7.7832      0.00000
     86       7.9969      0.00000
     87       8.0069      0.00000
     88       8.0340      0.00000
     89       8.3312      0.00000
     90       8.7042      0.00000
     91       9.2007      0.00000
     92       9.3975      0.00000
     93       9.5757      0.00000
     94       9.7401      0.00000
     95       9.7964      0.00000
     96       9.8391      0.00000
     97      10.0076      0.00000
     98      10.2466      0.00000
     99      10.5102      0.00000
    100      10.7110      0.00000
    101      11.0946      0.00000
    102      11.2380      0.00000
    103      11.4613      0.00000
    104      11.6905      0.00000
    105      11.9053      0.00000
    106      12.1127      0.00000
    107      12.4067      0.00000
    108      12.4577      0.00000
    109      12.6146      0.00000
    110      12.7259      0.00000
    111      12.8526      0.00000
    112      12.8845      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.004  -6.620   0.003
 -0.003   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.693  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.004  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.005   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.005  -6.503   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.005  -6.501   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.604   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.773   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.549   0.016  -0.065  -0.184  -0.007  -1.716  -0.011   0.044   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.016   4.616   0.070  -0.054  -0.213  -0.009  -2.684  -0.044   0.036   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.065   0.070   4.466   0.128  -0.037   0.047  -0.046  -2.923  -0.083   0.026   1.042  -0.175   0.003  -0.381  -0.000   0.000
 -0.184  -0.054   0.128   4.573   0.012   0.022   0.036  -0.081  -2.655  -0.006   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.007  -0.213  -0.037   0.012   2.551   0.004   0.028   0.024  -0.009  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.716  -0.009   0.047   0.022   0.004   2.474   0.006  -0.032   0.107  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.036   0.028   0.006   2.638   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.044  -0.044  -2.923  -0.081   0.024  -0.032   0.029   3.159   0.054  -0.017  -0.832   0.083  -0.002   0.419  -0.000   0.000
  0.007   0.036  -0.083  -2.655  -0.009   0.107  -0.025   0.054   2.618   0.004  -0.028   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.026  -0.006  -1.716  -0.003   0.093  -0.017   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.832  -0.028   0.001   2.418  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000  -0.000  -0.278   0.001   0.056   0.000  -0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.188   0.027   0.119   0.032   0.063  -0.119  -0.017  -0.073  -0.019  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.004   0.035   0.008  -0.018  -0.036  -0.002  -0.022  -0.005  -0.002  -0.001   0.001   0.001  -0.001   0.000
  0.119   0.004   0.189  -0.006   0.079  -0.080  -0.002  -0.110   0.004  -0.053   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.032   0.035  -0.006   0.095   0.026  -0.021  -0.023   0.004  -0.055  -0.018  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.008   0.079   0.026   0.115  -0.043  -0.004  -0.049  -0.016  -0.069   0.010  -0.003  -0.000  -0.003  -0.002   0.000
 -0.119  -0.018  -0.080  -0.021  -0.043   0.069   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.002  -0.023  -0.004   0.011   0.015   0.001   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073  -0.002  -0.110   0.004  -0.049   0.048   0.001   0.059  -0.003   0.032  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.055  -0.016   0.012   0.014  -0.003   0.028   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.053  -0.018  -0.069   0.029   0.002   0.032   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.002   0.022  -0.005   0.010  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.055        -0.161
    CHARGE:  cpu time      0.4047: real time      0.4048
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7256: real time      2.7259
    STRESS:  cpu time      4.5412: real time      4.5422
    FORCOR:  cpu time      0.0613: real time      0.0614
    FORHAR:  cpu time      0.0139: real time      0.0139
    MIXING:  cpu time      0.1172: real time      0.1172
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35569.36278 35489.50522-42235.75903    -0.18335    -0.40035    24.25115
  Hartree 37572.38012 37557.24024-36830.80190     0.03996    -0.08863     3.84762
  E(xc)    -562.82297  -563.19353  -568.86472     0.00164    -0.01024     0.11662
  Local  -75354.71989-75283.80910 76736.13207    -0.03624     0.24414   -21.56079
  n-local    19.34706    19.56668    19.33814     0.03425    -0.00322    -0.29375
  augment   623.17644   624.84616   665.79979    -0.04684     0.08854    -0.41740
  Kinetic  1843.11237  1866.01472  1953.00614     0.20106     0.20843    -5.93834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.04143   -18.70692     9.97317     0.01048     0.03867     0.00510
  in kB     -55.84239   -54.86140    29.24810     0.03073     0.11339     0.01496
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.663E-01 0.340E-01 0.187E+04   -.108E+00 -.540E-01 -.187E+04   0.266E-01 0.154E-01 -.118E+01   0.138E-02 0.615E-03 -.866E-02
   -.534E-01 -.174E-01 0.187E+04   0.108E+00 -.371E-01 -.187E+04   -.306E-01 0.342E-01 -.118E+01   -.129E-02 0.625E-03 -.859E-02
   -.414E-01 -.519E-01 0.187E+04   0.147E-01 0.108E+00 -.187E+04   0.173E-01 -.339E-01 -.125E+01   0.326E-04 -.138E-02 -.845E-02
   0.526E-01 0.317E-02 0.187E+04   -.160E-01 -.169E-01 -.187E+04   -.172E-01 0.965E-02 -.232E+01   -.159E-03 0.138E-03 -.970E-02
   0.219E+00 0.179E+01 0.117E+03   -.230E+00 -.218E+01 -.116E+03   0.111E-02 0.392E+00 0.916E+00   0.257E-03 0.138E-03 -.819E-02
   0.136E+00 -.426E+00 0.117E+03   -.122E+00 0.409E+00 -.117E+03   -.172E-01 0.328E-01 0.984E+00   -.185E-03 0.200E-04 -.788E-02
   -.185E+01 -.839E+00 0.117E+03   0.217E+01 0.105E+01 -.117E+03   -.323E+00 -.221E+00 0.790E+00   0.367E-04 -.163E-03 -.862E-02
   0.204E+01 -.671E+00 0.117E+03   -.234E+01 0.851E+00 -.116E+03   0.287E+00 -.192E+00 0.902E+00   0.124E-03 -.210E-04 -.792E-02
   -.315E+01 0.894E+00 -.148E+04   0.335E+01 -.885E+00 0.149E+04   -.164E+00 -.209E-01 -.233E+01   -.197E-01 0.135E-02 0.733E-02
   0.891E+00 -.110E+01 -.160E+04   -.102E+01 0.100E+01 0.160E+04   0.861E-01 0.808E-01 0.658E+00   -.452E-02 0.454E-02 -.213E-05
   -.154E+01 0.119E+01 -.160E+04   0.143E+01 -.118E+01 0.160E+04   0.121E+00 -.398E-01 0.102E+01   -.345E-02 -.308E-03 0.119E-02
   0.122E+01 -.626E+00 -.161E+04   -.119E+01 0.729E+00 0.161E+04   -.766E-02 -.529E-01 0.101E+01   -.570E-02 -.104E-03 0.151E-02
   0.471E+02 -.832E+00 -.139E+04   -.861E+02 0.150E+01 0.140E+04   0.389E+02 -.665E+00 -.112E+02   -.241E-01 -.126E-02 0.482E-02
   -.764E+02 0.118E+01 -.249E+03   0.840E+02 -.130E+01 0.252E+03   -.761E+01 0.119E+00 -.286E+01   -.287E-03 -.375E-04 0.886E-03
 -----------------------------------------------------------------------------------------------
   -.313E+02 0.538E+00 0.161E+02   -.284E-13 0.400E-14 -.995E-12   0.313E+02 -.542E+00 -.160E+02   -.575E-01 0.415E-02 -.523E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.014094     -0.004028     -0.944804
      4.15779      0.80017      8.00000         0.023138     -0.019720     -0.929709
      2.77186      3.20067      8.00000        -0.009251      0.021200     -0.992161
      5.54372      3.20067      8.00000         0.019308     -0.003906     -1.574473
      5.54372      1.60033     10.26321        -0.009543      0.000994      1.154749
      2.77186      1.60033     10.26321        -0.003546      0.015421      0.978256
      6.92965      4.00083     10.26321         0.000416     -0.007684      1.139278
      4.15779      4.00083     10.26321        -0.013284     -0.012730      1.128161
      5.53060      0.00471     12.73325         0.024115     -0.010593     -0.016260
      2.75963      0.00198     12.65883        -0.050343     -0.005277      0.011984
      6.91288      2.40733     12.66166         0.009126     -0.023165      0.017605
      4.14349      2.40239     12.66506         0.017247      0.049354      0.014279
      5.44138      0.01103     14.71787        -0.039238      0.002160      0.023469
      3.59426      4.79750     15.03863         0.045949     -0.002026     -0.010373
 -----------------------------------------------------------------------------------
    total drift:                               -0.000963      0.000105      0.000133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26665985 eV

  energy  without entropy=      -80.24123160  energy(sigma->0) =      -80.25394572
 d Force = 0.2246221E-03[-0.307E-04, 0.480E-03]  d Energy = 0.2255144E-03-0.892E-06
 d Force = 0.2869411E+01[ 0.287E+01, 0.287E+01]  d Ewald  = 0.2869434E+01-0.223E-04
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0471: real time      3.0475


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0034
    WAVPRE:  cpu time      0.3860: real time      0.3862
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3366: real time      0.3366
     LOOP+:  cpu time     60.4403: real time     60.4554


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1141
    SETDIJ:  cpu time      2.9123: real time      2.9128
     EDDAV:  cpu time      2.3178: real time      2.3186
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3398: real time      0.3400
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      5.8080: real time      5.8096

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8847394E-04  (-0.7711376E-02)
 number of electron     127.0000012 magnetization       1.1528342
 augmentation part       37.9332472 magnetization       0.5994671

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037229 electrons x Angstroem
 Tr[quadrupol]      -638.012741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction         -0.464131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52646E-02    rms(broyden)= 0.52494E-02
  rms(prec ) = 0.53834E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65830598
  Ewald energy   TEWEN  =     28822.45628943
  -Hartree energ DENC   =    -38298.06968921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00977333
  PAW double counting   =     11053.33560900   -10747.15651909
  entropy T*S    EENTRO =        -0.02541924
  eigenvalues    EBANDS =      -442.69307061
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26674758 eV

  energy without entropy =      -80.24132834  energy(sigma->0) =      -80.25403796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1213: real time      0.1214
    SETDIJ:  cpu time      2.9039: real time      2.9044
     EDDAV:  cpu time      2.4207: real time      2.4211
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3355: real time      0.3356
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.8855: real time      5.8865

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1130817E-03  (-0.1171983E-03)
 number of electron     127.0000012 magnetization       1.1529764
 augmentation part       37.9332066 magnetization       0.5983432

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037491 electrons x Angstroem
 Tr[quadrupol]      -638.012133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.467399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36929E-02    rms(broyden)= 0.36915E-02
  rms(prec ) = 0.39674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  0.7075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65503495
  Ewald energy   TEWEN  =     28822.45628943
  -Hartree energ DENC   =    -38298.05352781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00982048
  PAW double counting   =     11053.19916406   -10747.01868457
  entropy T*S    EENTRO =        -0.02541748
  eigenvalues    EBANDS =      -442.70751255
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26686066 eV

  energy without entropy =      -80.24144318  energy(sigma->0) =      -80.25415192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1100
    SETDIJ:  cpu time      2.9043: real time      2.9048
     EDDAV:  cpu time      2.3887: real time      2.3893
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.3657: real time      0.3657
    MIXING:  cpu time      0.1060: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.8756: real time      5.8768

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1071057E-04  (-0.5734805E-05)
 number of electron     127.0000012 magnetization       1.1528900
 augmentation part       37.9333639 magnetization       0.6002366

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036461 electrons x Angstroem
 Tr[quadrupol]      -638.012992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40411E-02    rms(broyden)= 0.40410E-02
  rms(prec ) = 0.52015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7544
  1.1660  0.3428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66788995
  Ewald energy   TEWEN  =     28822.45628943
  -Hartree energ DENC   =    -38298.05659326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00933480
  PAW double counting   =     11053.11224338   -10746.93156104
  entropy T*S    EENTRO =        -0.02543928
  eigenvalues    EBANDS =      -442.71700819
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26687137 eV

  energy without entropy =      -80.24143209  energy(sigma->0) =      -80.25415173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1147: real time      0.1148
    SETDIJ:  cpu time      2.9189: real time      2.9193
     EDDAV:  cpu time      2.4017: real time      2.4024
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3782: real time      0.3782
    MIXING:  cpu time      0.1050: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.9193: real time      5.9206

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.5996146E-05  (-0.5359583E-05)
 number of electron     127.0000012 magnetization       1.1527932
 augmentation part       37.9330965 magnetization       0.5991318

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037905 electrons x Angstroem
 Tr[quadrupol]      -638.012276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000238 eV
 added-field ion interaction         -0.472561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31606E-02    rms(broyden)= 0.31605E-02
  rms(prec ) = 0.41441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  1.5059  0.4306  0.2116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64986779
  Ewald energy   TEWEN  =     28822.45628943
  -Hartree energ DENC   =    -38298.05411997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00941278
  PAW double counting   =     11053.05305994   -10746.87211708
  entropy T*S    EENTRO =        -0.02536115
  eigenvalues    EBANDS =      -442.70186996
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26686538 eV

  energy without entropy =      -80.24150422  energy(sigma->0) =      -80.25418480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1147: real time      0.1148
    SETDIJ:  cpu time      2.9002: real time      2.9012
     EDDAV:  cpu time      2.3734: real time      2.3739
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3334
    MIXING:  cpu time      0.1053: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.8279: real time      5.8296

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.9327377E-05  (-0.2217604E-05)
 number of electron     127.0000012 magnetization       1.1528445
 augmentation part       37.9334706 magnetization       0.5983498

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037133 electrons x Angstroem
 Tr[quadrupol]      -638.011243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000228 eV
 added-field ion interaction         -0.462931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20658E-02    rms(broyden)= 0.20657E-02
  rms(prec ) = 0.22578E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9040
  2.2437  0.8585  0.3308  0.1828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65950716
  Ewald energy   TEWEN  =     28822.45628943
  -Hartree energ DENC   =    -38298.01550746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00951777
  PAW double counting   =     11052.96643337   -10746.78547778
  entropy T*S    EENTRO =        -0.02546211
  eigenvalues    EBANDS =      -442.75012928
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26685605 eV

  energy without entropy =      -80.24139394  energy(sigma->0) =      -80.25412499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      2.9012: real time      2.9019
     EDDAV:  cpu time      2.4061: real time      2.4065
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4191: real time      5.4203

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2824527E-06  (-0.6846086E-06)
 number of electron     127.0000012 magnetization       1.1528445
 augmentation part       37.9334706 magnetization       0.5983498

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037265 electrons x Angstroem
 Tr[quadrupol]      -638.011293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction         -0.464586 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65785057
  Ewald energy   TEWEN  =     28822.45628943
  -Hartree energ DENC   =    -38298.01986056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00972081
  PAW double counting   =     11052.93738054   -10746.75626144
  entropy T*S    EENTRO =        -0.02540068
  eigenvalues    EBANDS =      -442.74454783
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26685633 eV

  energy without entropy =      -80.24145565  energy(sigma->0) =      -80.25415599


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7391       2 -73.7475       3 -73.7470       4 -73.7710       5 -74.1239
       6 -73.9462       7 -74.1220       8 -74.1169       9 -74.6391      10 -73.6377
      11 -73.6365      12 -73.6249      13 -75.2070      14 -38.9752
 
 
 
 E-fermi :   0.0658     XC(G=0):  -5.6394     alpha+bet : -5.6948

 val. band max:        0.0441989074   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0667377904   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0225388830
 Fermi energy:         0.0657934133

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8573      1.00000
      2      -9.1778      1.00000
      3      -7.5893      1.00000
      4      -7.0784      1.00000
      5      -6.8130      1.00000
      6      -6.5947      1.00000
      7      -6.5795      1.00000
      8      -6.5009      1.00000
      9      -6.3598      1.00000
     10      -6.3570      1.00000
     11      -6.3035      1.00000
     12      -5.9195      1.00000
     13      -5.9153      1.00000
     14      -5.8506      1.00000
     15      -5.7788      1.00000
     16      -5.7643      1.00000
     17      -5.6819      1.00000
     18      -4.6687      1.00000
     19      -4.5506      1.00000
     20      -4.1377      1.00000
     21      -4.0043      1.00000
     22      -3.9702      1.00000
     23      -3.9095      1.00000
     24      -3.7666      1.00000
     25      -3.6404      1.00000
     26      -3.6395      1.00000
     27      -3.5208      1.00000
     28      -3.3261      1.00000
     29      -3.3212      1.00000
     30      -3.1993      1.00000
     31      -3.1974      1.00000
     32      -2.9859      1.00000
     33      -2.9319      1.00000
     34      -2.8638      1.00000
     35      -2.8531      1.00000
     36      -2.4274      1.00000
     37      -2.2658      1.00000
     38      -2.2268      1.00000
     39      -1.9221      1.00000
     40      -1.5540      1.00000
     41      -1.4507      1.00000
     42      -1.4152      1.00000
     43      -1.4033      1.00000
     44      -1.3653      1.00000
     45      -1.3462      1.00000
     46      -1.3076      1.00000
     47      -0.9360      1.00000
     48      -0.7741      1.00000
     49      -0.6891      1.00000
     50      -0.6252      1.00000
     51      -0.3758      1.00000
     52      -0.3396      1.00000
     53      -0.2650      1.00000
     54      -0.2072      1.00000
     55      -0.2015      1.00000
     56      -0.1180      1.00000
     57      -0.1070      1.00000
     58       0.0365      0.79626
     59       0.0667      0.48935
     60       0.0688      0.46624
     61       0.2081      0.00003
     62       0.2546      0.00000
     63       0.2584      0.00000
     64       0.3821      0.00000
     65       0.3828      0.00000
     66       0.3832      0.00000
     67       0.4692      0.00000
     68       0.9775      0.00000
     69       1.1402      0.00000
     70       1.2736      0.00000
     71       1.6157      0.00000
     72       2.7149      0.00000
     73       2.7436      0.00000
     74       2.7751      0.00000
     75       2.7834      0.00000
     76       2.8127      0.00000
     77       2.8500      0.00000
     78       5.2673      0.00000
     79       5.6721      0.00000
     80       5.8465      0.00000
     81       5.8721      0.00000
     82       5.9406      0.00000
     83       6.0629      0.00000
     84       6.0979      0.00000
     85       6.4237      0.00000
     86       6.4463      0.00000
     87       6.7989      0.00000
     88       6.8570      0.00000
     89       7.7483      0.00000
     90       7.9879      0.00000
     91       8.5446      0.00000
     92       9.1839      0.00000
     93       9.4370      0.00000
     94       9.8395      0.00000
     95      10.1622      0.00000
     96      10.6215      0.00000
     97      10.7941      0.00000
     98      10.9260      0.00000
     99      11.0298      0.00000
    100      11.0416      0.00000
    101      11.0938      0.00000
    102      11.1401      0.00000
    103      11.2483      0.00000
    104      11.5409      0.00000
    105      11.9863      0.00000
    106      12.0599      0.00000
    107      12.1278      0.00000
    108      12.2518      0.00000
    109      12.4537      0.00000
    110      12.4961      0.00000
    111      12.5788      0.00000
    112      12.7808      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8558      1.00000
      2      -7.4267      1.00000
      3      -7.3270      1.00000
      4      -6.6986      1.00000
      5      -6.0874      1.00000
      6      -6.0259      1.00000
      7      -5.7213      1.00000
      8      -5.6549      1.00000
      9      -5.5385      1.00000
     10      -5.5269      1.00000
     11      -5.3742      1.00000
     12      -5.3403      1.00000
     13      -5.0555      1.00000
     14      -5.0177      1.00000
     15      -4.8156      1.00000
     16      -4.7205      1.00000
     17      -4.6486      1.00000
     18      -4.6306      1.00000
     19      -4.4057      1.00000
     20      -4.3097      1.00000
     21      -4.2310      1.00000
     22      -4.1871      1.00000
     23      -4.1553      1.00000
     24      -4.1137      1.00000
     25      -3.9558      1.00000
     26      -3.7167      1.00000
     27      -3.6303      1.00000
     28      -3.5942      1.00000
     29      -3.5092      1.00000
     30      -3.3777      1.00000
     31      -3.3392      1.00000
     32      -3.3084      1.00000
     33      -3.1909      1.00000
     34      -3.0583      1.00000
     35      -3.0306      1.00000
     36      -2.9784      1.00000
     37      -2.9510      1.00000
     38      -2.9219      1.00000
     39      -2.8370      1.00000
     40      -2.6624      1.00000
     41      -2.6375      1.00000
     42      -2.5377      1.00000
     43      -2.4257      1.00000
     44      -2.1872      1.00000
     45      -2.1660      1.00000
     46      -2.0856      1.00000
     47      -1.8570      1.00000
     48      -1.8428      1.00000
     49      -1.7608      1.00000
     50      -1.7403      1.00000
     51      -1.6388      1.00000
     52      -1.5926      1.00000
     53      -1.5572      1.00000
     54      -1.4677      1.00000
     55      -1.4451      1.00000
     56      -1.3005      1.00000
     57      -0.9236      1.00000
     58      -0.8841      1.00000
     59      -0.8333      1.00000
     60      -0.7396      1.00000
     61      -0.5432      1.00000
     62      -0.4734      1.00000
     63      -0.2166      1.00000
     64      -0.1354      1.00000
     65      -0.0460      0.99922
     66       0.0369      0.79289
     67       0.1124      0.09371
     68       0.4746      0.00000
     69       1.5024      0.00000
     70       2.0361      0.00000
     71       2.1230      0.00000
     72       2.1819      0.00000
     73       3.0108      0.00000
     74       3.0157      0.00000
     75       4.5424      0.00000
     76       4.6888      0.00000
     77       4.8197      0.00000
     78       5.4538      0.00000
     79       6.3929      0.00000
     80       6.8492      0.00000
     81       7.3062      0.00000
     82       7.4051      0.00000
     83       7.4813      0.00000
     84       7.5865      0.00000
     85       7.7900      0.00000
     86       7.9157      0.00000
     87       7.9805      0.00000
     88       8.0079      0.00000
     89       8.2908      0.00000
     90       8.5859      0.00000
     91       9.1893      0.00000
     92       9.4328      0.00000
     93       9.4816      0.00000
     94       9.6360      0.00000
     95       9.7189      0.00000
     96       9.8703      0.00000
     97       9.9986      0.00000
     98      10.0844      0.00000
     99      10.5060      0.00000
    100      10.6603      0.00000
    101      10.9463      0.00000
    102      11.0834      0.00000
    103      11.4530      0.00000
    104      11.5551      0.00000
    105      11.8808      0.00000
    106      12.1094      0.00000
    107      12.2531      0.00000
    108      12.5203      0.00000
    109      12.5753      0.00000
    110      12.7021      0.00000
    111      12.7863      0.00000
    112      12.8525      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8559      1.00000
      2      -7.4240      1.00000
      3      -7.3338      1.00000
      4      -6.6818      1.00000
      5      -6.0768      1.00000
      6      -6.0597      1.00000
      7      -5.6905      1.00000
      8      -5.6253      1.00000
      9      -5.5314      1.00000
     10      -5.5143      1.00000
     11      -5.3792      1.00000
     12      -5.3297      1.00000
     13      -5.0655      1.00000
     14      -5.0180      1.00000
     15      -4.9156      1.00000
     16      -4.7439      1.00000
     17      -4.6511      1.00000
     18      -4.6154      1.00000
     19      -4.4388      1.00000
     20      -4.3267      1.00000
     21      -4.2174      1.00000
     22      -4.1819      1.00000
     23      -4.1417      1.00000
     24      -4.1023      1.00000
     25      -3.8697      1.00000
     26      -3.7239      1.00000
     27      -3.6273      1.00000
     28      -3.5988      1.00000
     29      -3.4950      1.00000
     30      -3.3782      1.00000
     31      -3.3611      1.00000
     32      -3.3153      1.00000
     33      -3.1962      1.00000
     34      -3.0586      1.00000
     35      -3.0232      1.00000
     36      -2.9885      1.00000
     37      -2.9504      1.00000
     38      -2.9123      1.00000
     39      -2.8142      1.00000
     40      -2.6735      1.00000
     41      -2.6293      1.00000
     42      -2.5367      1.00000
     43      -2.5137      1.00000
     44      -2.1858      1.00000
     45      -2.1661      1.00000
     46      -2.0665      1.00000
     47      -1.8603      1.00000
     48      -1.8438      1.00000
     49      -1.7507      1.00000
     50      -1.7392      1.00000
     51      -1.6404      1.00000
     52      -1.6013      1.00000
     53      -1.5323      1.00000
     54      -1.4695      1.00000
     55      -1.4666      1.00000
     56      -1.2987      1.00000
     57      -0.9219      1.00000
     58      -0.8692      1.00000
     59      -0.8285      1.00000
     60      -0.7455      1.00000
     61      -0.5354      1.00000
     62      -0.4623      1.00000
     63      -0.2253      1.00000
     64      -0.1443      1.00000
     65      -0.0523      0.99958
     66       0.0291      0.85045
     67       0.1286      0.03789
     68       0.4881      0.00000
     69       1.5067      0.00000
     70       2.0373      0.00000
     71       2.1229      0.00000
     72       2.1848      0.00000
     73       3.0080      0.00000
     74       3.0154      0.00000
     75       4.5159      0.00000
     76       4.7140      0.00000
     77       4.8164      0.00000
     78       5.4757      0.00000
     79       6.4038      0.00000
     80       6.8446      0.00000
     81       7.3096      0.00000
     82       7.4365      0.00000
     83       7.4984      0.00000
     84       7.5904      0.00000
     85       7.7800      0.00000
     86       7.9403      0.00000
     87       7.9788      0.00000
     88       7.9878      0.00000
     89       8.3059      0.00000
     90       8.5324      0.00000
     91       9.1275      0.00000
     92       9.3947      0.00000
     93       9.5317      0.00000
     94       9.6472      0.00000
     95       9.7100      0.00000
     96       9.8968      0.00000
     97      10.0017      0.00000
     98      10.0300      0.00000
     99      10.4767      0.00000
    100      10.6553      0.00000
    101      10.9459      0.00000
    102      11.0743      0.00000
    103      11.3785      0.00000
    104      11.6201      0.00000
    105      11.9212      0.00000
    106      12.1461      0.00000
    107      12.3044      0.00000
    108      12.4889      0.00000
    109      12.6773      0.00000
    110      12.7046      0.00000
    111      12.7593      0.00000
    112      12.8409      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8561      1.00000
      2      -7.4251      1.00000
      3      -7.3267      1.00000
      4      -6.6815      1.00000
      5      -6.0934      1.00000
      6      -6.0545      1.00000
      7      -5.7044      1.00000
      8      -5.6438      1.00000
      9      -5.5357      1.00000
     10      -5.5153      1.00000
     11      -5.3883      1.00000
     12      -5.3038      1.00000
     13      -5.0574      1.00000
     14      -5.0135      1.00000
     15      -4.8619      1.00000
     16      -4.7468      1.00000
     17      -4.6551      1.00000
     18      -4.6084      1.00000
     19      -4.4294      1.00000
     20      -4.2814      1.00000
     21      -4.2395      1.00000
     22      -4.1823      1.00000
     23      -4.1343      1.00000
     24      -4.0391      1.00000
     25      -3.9609      1.00000
     26      -3.7977      1.00000
     27      -3.6123      1.00000
     28      -3.5765      1.00000
     29      -3.4845      1.00000
     30      -3.3778      1.00000
     31      -3.3503      1.00000
     32      -3.3102      1.00000
     33      -3.1869      1.00000
     34      -3.0543      1.00000
     35      -3.0307      1.00000
     36      -3.0021      1.00000
     37      -2.9515      1.00000
     38      -2.9213      1.00000
     39      -2.8065      1.00000
     40      -2.6773      1.00000
     41      -2.6545      1.00000
     42      -2.5608      1.00000
     43      -2.5331      1.00000
     44      -2.2218      1.00000
     45      -2.1749      1.00000
     46      -2.1510      1.00000
     47      -1.8582      1.00000
     48      -1.8281      1.00000
     49      -1.7625      1.00000
     50      -1.7392      1.00000
     51      -1.6339      1.00000
     52      -1.5941      1.00000
     53      -1.4694      1.00000
     54      -1.4657      1.00000
     55      -1.4238      1.00000
     56      -1.0628      1.00000
     57      -1.0455      1.00000
     58      -0.9045      1.00000
     59      -0.8513      1.00000
     60      -0.8233      1.00000
     61      -0.5118      1.00000
     62      -0.3734      1.00000
     63      -0.2209      1.00000
     64      -0.1815      1.00000
     65      -0.0511      0.99953
     66       0.0442      0.72933
     67       0.1238      0.05030
     68       0.4783      0.00000
     69       1.5448      0.00000
     70       2.0278      0.00000
     71       2.1139      0.00000
     72       2.1382      0.00000
     73       2.9765      0.00000
     74       3.0251      0.00000
     75       4.5205      0.00000
     76       4.6394      0.00000
     77       4.8202      0.00000
     78       5.4430      0.00000
     79       6.4690      0.00000
     80       6.7589      0.00000
     81       7.4212      0.00000
     82       7.4520      0.00000
     83       7.4666      0.00000
     84       7.4923      0.00000
     85       7.7226      0.00000
     86       7.9270      0.00000
     87       7.9827      0.00000
     88       8.0082      0.00000
     89       8.3056      0.00000
     90       8.6701      0.00000
     91       9.1804      0.00000
     92       9.3685      0.00000
     93       9.5499      0.00000
     94       9.6980      0.00000
     95       9.7809      0.00000
     96       9.8088      0.00000
     97       9.9853      0.00000
     98      10.2311      0.00000
     99      10.4946      0.00000
    100      10.6985      0.00000
    101      11.0266      0.00000
    102      11.1767      0.00000
    103      11.4481      0.00000
    104      11.6750      0.00000
    105      11.8830      0.00000
    106      12.0867      0.00000
    107      12.3774      0.00000
    108      12.4252      0.00000
    109      12.5881      0.00000
    110      12.6898      0.00000
    111      12.8183      0.00000
    112      12.8597      0.00000
 Fermi energy:         0.0657934133

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8449      1.00000
      2      -9.1614      1.00000
      3      -7.5822      1.00000
      4      -7.0332      1.00000
      5      -6.7809      1.00000
      6      -6.5116      1.00000
      7      -6.4889      1.00000
      8      -6.4337      1.00000
      9      -6.3268      1.00000
     10      -6.3244      1.00000
     11      -6.2668      1.00000
     12      -5.9014      1.00000
     13      -5.8977      1.00000
     14      -5.8327      1.00000
     15      -5.7219      1.00000
     16      -5.7062      1.00000
     17      -5.6236      1.00000
     18      -4.6452      1.00000
     19      -4.5300      1.00000
     20      -4.1133      1.00000
     21      -3.9535      1.00000
     22      -3.9075      1.00000
     23      -3.8414      1.00000
     24      -3.6907      1.00000
     25      -3.5171      1.00000
     26      -3.5152      1.00000
     27      -3.4594      1.00000
     28      -3.2728      1.00000
     29      -3.2656      1.00000
     30      -3.1731      1.00000
     31      -3.1709      1.00000
     32      -2.9602      1.00000
     33      -2.8647      1.00000
     34      -2.7987      1.00000
     35      -2.7934      1.00000
     36      -2.3912      1.00000
     37      -2.2425      1.00000
     38      -2.2017      1.00000
     39      -1.8526      1.00000
     40      -1.5220      1.00000
     41      -1.4038      1.00000
     42      -1.3451      1.00000
     43      -1.3321      1.00000
     44      -1.3244      1.00000
     45      -1.2848      1.00000
     46      -1.2350      1.00000
     47      -0.8920      1.00000
     48      -0.7428      1.00000
     49      -0.6595      1.00000
     50      -0.5788      1.00000
     51      -0.3069      1.00000
     52      -0.2743      1.00000
     53      -0.2101      1.00000
     54      -0.1587      1.00000
     55      -0.1515      1.00000
     56      -0.0534      0.99962
     57      -0.0410      0.99874
     58       0.1954      0.00012
     59       0.2054      0.00004
     60       0.2107      0.00002
     61       0.2568      0.00000
     62       0.2904      0.00000
     63       0.2945      0.00000
     64       0.4262      0.00000
     65       0.4630      0.00000
     66       0.4665      0.00000
     67       0.4926      0.00000
     68       0.9953      0.00000
     69       1.1476      0.00000
     70       1.2838      0.00000
     71       1.6318      0.00000
     72       2.7472      0.00000
     73       2.7882      0.00000
     74       2.8127      0.00000
     75       2.8259      0.00000
     76       2.8690      0.00000
     77       2.8905      0.00000
     78       5.2520      0.00000
     79       5.6540      0.00000
     80       5.8681      0.00000
     81       5.9010      0.00000
     82       6.0003      0.00000
     83       6.0889      0.00000
     84       6.1230      0.00000
     85       6.3875      0.00000
     86       6.4852      0.00000
     87       6.8443      0.00000
     88       6.9082      0.00000
     89       7.7761      0.00000
     90       7.9506      0.00000
     91       8.5421      0.00000
     92       9.1930      0.00000
     93       9.4493      0.00000
     94       9.8509      0.00000
     95      10.1855      0.00000
     96      10.6399      0.00000
     97      10.8013      0.00000
     98      10.9222      0.00000
     99      11.0270      0.00000
    100      11.0408      0.00000
    101      11.0917      0.00000
    102      11.1395      0.00000
    103      11.2359      0.00000
    104      11.5425      0.00000
    105      11.9684      0.00000
    106      12.0269      0.00000
    107      12.0964      0.00000
    108      12.2108      0.00000
    109      12.4079      0.00000
    110      12.4480      0.00000
    111      12.5314      0.00000
    112      12.7254      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8435      1.00000
      2      -7.4068      1.00000
      3      -7.3045      1.00000
      4      -6.6871      1.00000
      5      -6.0669      1.00000
      6      -6.0012      1.00000
      7      -5.6708      1.00000
      8      -5.5878      1.00000
      9      -5.5007      1.00000
     10      -5.4809      1.00000
     11      -5.3288      1.00000
     12      -5.2935      1.00000
     13      -4.9698      1.00000
     14      -4.9126      1.00000
     15      -4.7613      1.00000
     16      -4.6759      1.00000
     17      -4.6094      1.00000
     18      -4.5922      1.00000
     19      -4.3712      1.00000
     20      -4.2802      1.00000
     21      -4.1586      1.00000
     22      -4.1246      1.00000
     23      -4.0937      1.00000
     24      -4.0622      1.00000
     25      -3.8897      1.00000
     26      -3.6638      1.00000
     27      -3.5984      1.00000
     28      -3.5459      1.00000
     29      -3.4695      1.00000
     30      -3.3282      1.00000
     31      -3.3093      1.00000
     32      -3.2572      1.00000
     33      -3.1640      1.00000
     34      -3.0166      1.00000
     35      -2.9956      1.00000
     36      -2.9357      1.00000
     37      -2.9143      1.00000
     38      -2.8863      1.00000
     39      -2.7887      1.00000
     40      -2.6179      1.00000
     41      -2.5694      1.00000
     42      -2.4576      1.00000
     43      -2.3949      1.00000
     44      -2.1065      1.00000
     45      -2.0577      1.00000
     46      -2.0041      1.00000
     47      -1.8167      1.00000
     48      -1.7952      1.00000
     49      -1.7217      1.00000
     50      -1.6877      1.00000
     51      -1.6001      1.00000
     52      -1.5364      1.00000
     53      -1.5235      1.00000
     54      -1.4165      1.00000
     55      -1.3814      1.00000
     56      -1.2390      1.00000
     57      -0.8653      1.00000
     58      -0.7958      1.00000
     59      -0.7860      1.00000
     60      -0.6797      1.00000
     61      -0.4965      1.00000
     62      -0.4115      1.00000
     63      -0.1628      1.00000
     64      -0.0802      0.99998
     65       0.0258      0.87088
     66       0.1609      0.00357
     67       0.2067      0.00003
     68       0.5280      0.00000
     69       1.5524      0.00000
     70       2.1101      0.00000
     71       2.1879      0.00000
     72       2.2330      0.00000
     73       3.0348      0.00000
     74       3.0525      0.00000
     75       4.5643      0.00000
     76       4.7201      0.00000
     77       4.8576      0.00000
     78       5.4880      0.00000
     79       6.3977      0.00000
     80       6.8344      0.00000
     81       7.2746      0.00000
     82       7.4437      0.00000
     83       7.5151      0.00000
     84       7.5849      0.00000
     85       7.7548      0.00000
     86       7.8520      0.00000
     87       7.9883      0.00000
     88       8.0268      0.00000
     89       8.3121      0.00000
     90       8.6014      0.00000
     91       9.1807      0.00000
     92       9.4285      0.00000
     93       9.4892      0.00000
     94       9.6197      0.00000
     95       9.7199      0.00000
     96       9.8553      0.00000
     97       9.9821      0.00000
     98      10.0731      0.00000
     99      10.5060      0.00000
    100      10.6347      0.00000
    101      10.8970      0.00000
    102      11.0253      0.00000
    103      11.4492      0.00000
    104      11.5485      0.00000
    105      11.8663      0.00000
    106      12.1107      0.00000
    107      12.2506      0.00000
    108      12.5106      0.00000
    109      12.5671      0.00000
    110      12.6889      0.00000
    111      12.7804      0.00000
    112      12.8582      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8435      1.00000
      2      -7.4044      1.00000
      3      -7.3115      1.00000
      4      -6.6705      1.00000
      5      -6.0572      1.00000
      6      -6.0334      1.00000
      7      -5.6368      1.00000
      8      -5.5634      1.00000
      9      -5.4935      1.00000
     10      -5.4689      1.00000
     11      -5.3340      1.00000
     12      -5.2830      1.00000
     13      -4.9861      1.00000
     14      -4.9119      1.00000
     15      -4.8567      1.00000
     16      -4.7011      1.00000
     17      -4.6134      1.00000
     18      -4.5771      1.00000
     19      -4.3858      1.00000
     20      -4.2974      1.00000
     21      -4.1452      1.00000
     22      -4.1239      1.00000
     23      -4.1094      1.00000
     24      -4.0190      1.00000
     25      -3.8092      1.00000
     26      -3.6780      1.00000
     27      -3.6013      1.00000
     28      -3.5440      1.00000
     29      -3.4572      1.00000
     30      -3.3326      1.00000
     31      -3.3235      1.00000
     32      -3.2605      1.00000
     33      -3.1696      1.00000
     34      -3.0173      1.00000
     35      -2.9881      1.00000
     36      -2.9468      1.00000
     37      -2.9134      1.00000
     38      -2.8760      1.00000
     39      -2.7646      1.00000
     40      -2.6281      1.00000
     41      -2.5662      1.00000
     42      -2.4821      1.00000
     43      -2.4577      1.00000
     44      -2.0978      1.00000
     45      -2.0547      1.00000
     46      -1.9916      1.00000
     47      -1.8152      1.00000
     48      -1.7976      1.00000
     49      -1.7230      1.00000
     50      -1.6768      1.00000
     51      -1.6022      1.00000
     52      -1.5467      1.00000
     53      -1.4977      1.00000
     54      -1.4192      1.00000
     55      -1.4004      1.00000
     56      -1.2369      1.00000
     57      -0.8643      1.00000
     58      -0.7825      1.00000
     59      -0.7792      1.00000
     60      -0.6860      1.00000
     61      -0.4878      1.00000
     62      -0.4004      1.00000
     63      -0.1739      1.00000
     64      -0.0872      0.99999
     65       0.0177      0.91297
     66       0.1559      0.00539
     67       0.2173      0.00001
     68       0.5420      0.00000
     69       1.5578      0.00000
     70       2.1114      0.00000
     71       2.1848      0.00000
     72       2.2367      0.00000
     73       3.0298      0.00000
     74       3.0536      0.00000
     75       4.5390      0.00000
     76       4.7460      0.00000
     77       4.8531      0.00000
     78       5.5074      0.00000
     79       6.4109      0.00000
     80       6.8291      0.00000
     81       7.2826      0.00000
     82       7.4733      0.00000
     83       7.5327      0.00000
     84       7.5832      0.00000
     85       7.7416      0.00000
     86       7.8788      0.00000
     87       7.9859      0.00000
     88       8.0084      0.00000
     89       8.3283      0.00000
     90       8.5489      0.00000
     91       9.1294      0.00000
     92       9.3884      0.00000
     93       9.5306      0.00000
     94       9.6384      0.00000
     95       9.7010      0.00000
     96       9.8804      0.00000
     97       9.9880      0.00000
     98      10.0198      0.00000
     99      10.4733      0.00000
    100      10.6389      0.00000
    101      10.9084      0.00000
    102      11.0050      0.00000
    103      11.3566      0.00000
    104      11.6140      0.00000
    105      11.9239      0.00000
    106      12.1475      0.00000
    107      12.2962      0.00000
    108      12.4816      0.00000
    109      12.6638      0.00000
    110      12.6955      0.00000
    111      12.7470      0.00000
    112      12.8526      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8437      1.00000
      2      -7.4055      1.00000
      3      -7.3047      1.00000
      4      -6.6699      1.00000
      5      -6.0750      1.00000
      6      -6.0291      1.00000
      7      -5.6543      1.00000
      8      -5.5806      1.00000
      9      -5.4954      1.00000
     10      -5.4715      1.00000
     11      -5.3434      1.00000
     12      -5.2568      1.00000
     13      -4.9710      1.00000
     14      -4.9085      1.00000
     15      -4.8062      1.00000
     16      -4.7048      1.00000
     17      -4.6142      1.00000
     18      -4.5707      1.00000
     19      -4.3874      1.00000
     20      -4.2284      1.00000
     21      -4.1847      1.00000
     22      -4.1154      1.00000
     23      -4.0967      1.00000
     24      -3.9706      1.00000
     25      -3.9098      1.00000
     26      -3.7405      1.00000
     27      -3.5832      1.00000
     28      -3.5199      1.00000
     29      -3.4509      1.00000
     30      -3.3256      1.00000
     31      -3.3216      1.00000
     32      -3.2563      1.00000
     33      -3.1605      1.00000
     34      -3.0116      1.00000
     35      -2.9920      1.00000
     36      -2.9598      1.00000
     37      -2.9145      1.00000
     38      -2.8861      1.00000
     39      -2.7571      1.00000
     40      -2.6402      1.00000
     41      -2.6062      1.00000
     42      -2.5127      1.00000
     43      -2.4535      1.00000
     44      -2.1632      1.00000
     45      -2.0715      1.00000
     46      -2.0255      1.00000
     47      -1.8058      1.00000
     48      -1.7939      1.00000
     49      -1.7133      1.00000
     50      -1.6939      1.00000
     51      -1.5970      1.00000
     52      -1.5376      1.00000
     53      -1.4138      1.00000
     54      -1.4106      1.00000
     55      -1.3832      1.00000
     56      -0.9992      1.00000
     57      -0.9838      1.00000
     58      -0.8396      1.00000
     59      -0.7750      1.00000
     60      -0.7708      1.00000
     61      -0.4590      1.00000
     62      -0.3241      1.00000
     63      -0.1663      1.00000
     64      -0.1225      1.00000
     65       0.0203      0.90083
     66       0.1629      0.00302
     67       0.2150      0.00001
     68       0.5319      0.00000
     69       1.5944      0.00000
     70       2.0900      0.00000
     71       2.1768      0.00000
     72       2.1975      0.00000
     73       2.9982      0.00000
     74       3.0629      0.00000
     75       4.5477      0.00000
     76       4.6626      0.00000
     77       4.8584      0.00000
     78       5.4786      0.00000
     79       6.4736      0.00000
     80       6.7496      0.00000
     81       7.4113      0.00000
     82       7.4382      0.00000
     83       7.4891      0.00000
     84       7.5225      0.00000
     85       7.6850      0.00000
     86       7.8623      0.00000
     87       7.9985      0.00000
     88       8.0319      0.00000
     89       8.3275      0.00000
     90       8.6889      0.00000
     91       9.1611      0.00000
     92       9.3692      0.00000
     93       9.5571      0.00000
     94       9.6846      0.00000
     95       9.7685      0.00000
     96       9.7933      0.00000
     97       9.9738      0.00000
     98      10.2206      0.00000
     99      10.4874      0.00000
    100      10.6899      0.00000
    101      10.9562      0.00000
    102      11.1151      0.00000
    103      11.4516      0.00000
    104      11.6755      0.00000
    105      11.8749      0.00000
    106      12.0850      0.00000
    107      12.3806      0.00000
    108      12.4100      0.00000
    109      12.5898      0.00000
    110      12.6741      0.00000
    111      12.8056      0.00000
    112      12.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.004  -6.619   0.003
 -0.003   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.518   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.693  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.004  -6.619   0.003  -0.002  -0.012   0.004  -6.705   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.620   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.005   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.005  -6.503   0.003   0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005   0.000   0.005  -6.501   0.005  -0.005   0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.853   0.005   0.001
  0.005  -6.605   0.003   0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005   0.000   0.005  -6.604   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.773   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.549   0.016  -0.065  -0.183  -0.007  -1.716  -0.011   0.044   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.016   4.616   0.070  -0.055  -0.213  -0.009  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.065   0.070   4.464   0.128  -0.036   0.047  -0.046  -2.922  -0.083   0.025   1.041  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.128   4.573   0.011   0.022   0.037  -0.081  -2.655  -0.006   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.007  -0.213  -0.036   0.011   2.550   0.004   0.028   0.024  -0.008  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.716  -0.009   0.047   0.022   0.004   2.474   0.006  -0.032   0.107  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.037   0.028   0.006   2.638   0.029  -0.025   0.094  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.044  -0.044  -2.922  -0.081   0.024  -0.032   0.029   3.159   0.053  -0.017  -0.832   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.083  -2.655  -0.008   0.107  -0.025   0.053   2.618   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.025  -0.006  -1.716  -0.003   0.094  -0.017   0.004   2.474   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.041   0.051  -0.001   0.005  -0.015  -0.832  -0.027   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.188   0.027   0.119   0.032   0.063  -0.119  -0.017  -0.073  -0.019  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.004   0.035   0.008  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.001   0.001   0.001  -0.001   0.000
  0.119   0.004   0.190  -0.006   0.080  -0.080  -0.003  -0.111   0.004  -0.054   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.032   0.035  -0.006   0.095   0.026  -0.021  -0.022   0.004  -0.055  -0.018  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.008   0.080   0.026   0.115  -0.043  -0.005  -0.049  -0.016  -0.069   0.011  -0.003  -0.000  -0.003  -0.002   0.000
 -0.119  -0.018  -0.080  -0.021  -0.043   0.069   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.016   0.002   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073  -0.003  -0.111   0.004  -0.049   0.048   0.002   0.059  -0.003   0.032  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.055  -0.016   0.012   0.014  -0.003   0.028   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.054  -0.018  -0.069   0.029   0.002   0.032   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.015  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.004        -0.209
    CHARGE:  cpu time      0.3893: real time      0.3894
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7389: real time      2.7394
    STRESS:  cpu time      4.4900: real time      4.4905
    FORCOR:  cpu time      0.0705: real time      0.0705
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1068: real time      0.1068
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35568.82666 35488.98720-42235.37119    -0.12581    -0.35569    24.31094
  Hartree 37571.67847 37556.53750-36830.18598     0.06704    -0.05386     3.83419
  E(xc)    -562.81744  -563.18893  -568.86193     0.00205    -0.01033     0.11753
  Local  -75353.46991-75282.56720 76735.08417    -0.11888     0.16106   -21.59180
  n-local    19.35586    19.56410    19.33870     0.03847    -0.00236    -0.28242
  augment   623.16961   624.84291   665.81008    -0.05392     0.08985    -0.43572
  Kinetic  1843.05225  1865.99180  1953.03797     0.19907     0.21148    -5.97123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.08185   -18.70995     9.97449     0.00801     0.04016    -0.01852
  in kB     -55.96092   -54.87026    29.25197     0.02348     0.11777    -0.05432
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.693E-01 0.331E-01 0.187E+04   -.107E+00 -.510E-01 -.187E+04   0.267E-01 0.156E-01 -.118E+01   -.280E-02 -.167E-02 -.872E-02
   -.556E-01 -.152E-01 0.187E+04   0.107E+00 -.369E-01 -.187E+04   -.307E-01 0.341E-01 -.118E+01   0.286E-02 -.198E-02 -.653E-02
   -.381E-01 -.546E-01 0.187E+04   0.123E-01 0.106E+00 -.187E+04   0.169E-01 -.338E-01 -.125E+01   -.242E-03 0.345E-02 -.733E-02
   0.518E-01 0.400E-02 0.187E+04   -.135E-01 -.176E-01 -.187E+04   -.187E-01 0.954E-02 -.232E+01   0.278E-03 0.170E-03 -.341E-02
   0.267E+00 0.176E+01 0.117E+03   -.279E+00 -.215E+01 -.116E+03   0.225E-03 0.392E+00 0.918E+00   0.431E-03 -.143E-03 -.178E-01
   0.835E-01 -.431E+00 0.117E+03   -.688E-01 0.413E+00 -.117E+03   -.175E-01 0.336E-01 0.986E+00   -.383E-03 0.206E-04 -.180E-01
   -.179E+01 -.842E+00 0.117E+03   0.212E+01 0.106E+01 -.117E+03   -.326E+00 -.223E+00 0.791E+00   -.160E-03 -.298E-03 -.168E-01
   0.204E+01 -.649E+00 0.117E+03   -.234E+01 0.826E+00 -.116E+03   0.284E+00 -.191E+00 0.902E+00   -.235E-03 0.474E-03 -.196E-01
   -.251E+01 0.813E+00 -.148E+04   0.269E+01 -.804E+00 0.149E+04   -.164E+00 -.160E-01 -.233E+01   0.429E-02 0.137E-02 -.607E-02
   0.222E+00 -.116E+01 -.160E+04   -.369E+00 0.108E+01 0.160E+04   0.103E+00 0.811E-01 0.654E+00   0.926E-02 -.314E-02 -.928E-02
   -.153E+01 0.909E+00 -.160E+04   0.142E+01 -.896E+00 0.160E+04   0.115E+00 -.304E-01 0.102E+01   -.925E-03 0.415E-02 -.115E-01
   0.124E+01 -.132E+00 -.161E+04   -.122E+01 0.241E+00 0.161E+04   -.165E-01 -.693E-01 0.101E+01   0.334E-02 -.545E-02 -.928E-02
   0.470E+02 -.894E+00 -.139E+04   -.859E+02 0.159E+01 0.140E+04   0.389E+02 -.696E+00 -.113E+02   0.790E-02 0.119E-02 0.507E-02
   -.764E+02 0.123E+01 -.249E+03   0.840E+02 -.136E+01 0.252E+03   -.760E+01 0.124E+00 -.283E+01   -.670E-03 -.302E-04 0.417E-03
 -----------------------------------------------------------------------------------------------
   -.313E+02 0.571E+00 0.162E+02   -.142E-13 -.200E-14 -.102E-11   0.313E+02 -.569E+00 -.161E+02   0.229E-01 -.189E-02 -.129E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013993     -0.004036     -0.944807
      4.15779      0.80017      8.00000         0.023362     -0.019882     -0.929969
      2.77186      3.20067      8.00000        -0.009172      0.021080     -0.992898
      5.54372      3.20067      8.00000         0.019978     -0.003932     -1.574633
      5.54372      1.60033     10.26321        -0.010673      0.001570      1.155580
      2.77186      1.60033     10.26321        -0.003176      0.015754      0.980426
      6.92965      4.00083     10.26321        -0.000409     -0.007771      1.142821
      4.15779      4.00083     10.26321        -0.013452     -0.013191      1.125386
      5.52902      0.00469     12.73307         0.024554     -0.006079     -0.017642
      2.75761      0.00234     12.65910        -0.034256     -0.004591      0.010886
      6.91211      2.40698     12.66204         0.004524     -0.013328      0.015469
      4.14293      2.40358     12.66543         0.009831      0.034303      0.012277
      5.44354      0.01146     14.71767        -0.004794      0.001521      0.038733
      3.59805      4.79728     15.03639         0.007675     -0.001420     -0.021629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000210      0.000007      0.000341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26685633 eV

  energy  without entropy=      -80.24145565  energy(sigma->0) =      -80.25415599
 d Force = 0.1914180E-03[ 0.143E-03, 0.240E-03]  d Energy = 0.1964769E-03-0.506E-05
 d Force = 0.6663032E+00[ 0.666E+00, 0.666E+00]  d Ewald  = 0.6663037E+00-0.516E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0567: real time      3.0570


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000196  1 .order   -0.000191   -0.000240   -0.000143
  (g-gl).g = 0.355E-03      g.g   = 0.343E-03  gl.gl    = 0.511E-03
 g(Force)  = 0.343E-03   g(Stress)= 0.000E+00 ortho     = 0.220E-04
 gamma     =   0.69554
 trial     =   0.67001
 opt step  =   1.28510  (harmonic =   1.65315) maximal distance =0.00727421
 next E    =   -80.266926   (d E  =  -0.00027)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3126: real time      0.3128
    FEWALD:  cpu time      0.0114: real time      0.0114
    ORTHCH:  cpu time      0.3344: real time      0.3344
     LOOP+:  cpu time     49.3191: real time     49.3307


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.9273: real time      2.9276
     EDDAV:  cpu time      2.3093: real time      2.3100
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3492: real time      0.3498
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.8044: real time      5.8060

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1082662E-06  (-0.6499841E-02)
 number of electron     127.0000012 magnetization       1.1526605
 augmentation part       37.9331096 magnetization       0.5994044

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037295 electrons x Angstroem
 Tr[quadrupol]      -637.790014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction         -0.465018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49042E-02    rms(broyden)= 0.48905E-02
  rms(prec ) = 0.50074E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65741818
  Ewald energy   TEWEN  =     28821.84489031
  -Hartree energ DENC   =    -38297.42801850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00622095
  PAW double counting   =     11052.93489746   -10746.75373407
  entropy T*S    EENTRO =        -0.02542790
  eigenvalues    EBANDS =      -442.72107520
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26685594 eV

  energy without entropy =      -80.24142804  energy(sigma->0) =      -80.25414199


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1161: real time      0.1162
    SETDIJ:  cpu time      2.9103: real time      2.9112
     EDDAV:  cpu time      2.3925: real time      2.3930
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3366: real time      0.3367
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.8596: real time      5.8611

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.9094287E-04  (-0.1009040E-03)
 number of electron     127.0000012 magnetization       1.1525759
 augmentation part       37.9330078 magnetization       0.5990462

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037519 electrons x Angstroem
 Tr[quadrupol]      -637.789498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.467801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31657E-02    rms(broyden)= 0.31643E-02
  rms(prec ) = 0.33722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8832
  0.8832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65463292
  Ewald energy   TEWEN  =     28821.84489031
  -Hartree energ DENC   =    -38297.41789379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00624395
  PAW double counting   =     11052.80506112   -10746.62267858
  entropy T*S    EENTRO =        -0.02539615
  eigenvalues    EBANDS =      -442.72977949
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26694688 eV

  energy without entropy =      -80.24155073  energy(sigma->0) =      -80.25424881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1128
    SETDIJ:  cpu time      2.9067: real time      2.9078
     EDDAV:  cpu time      2.4087: real time      2.4092
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3526: real time      0.3528
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.8849: real time      5.8868

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.9875243E-05  (-0.4467979E-05)
 number of electron     127.0000012 magnetization       1.1524818
 augmentation part       37.9332224 magnetization       0.5994633

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036617 electrons x Angstroem
 Tr[quadrupol]      -637.789517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000222 eV
 added-field ion interaction         -0.456565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35746E-02    rms(broyden)= 0.35745E-02
  rms(prec ) = 0.47264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  1.1865  0.3586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66587920
  Ewald energy   TEWEN  =     28821.84489031
  -Hartree energ DENC   =    -38297.40181580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00576799
  PAW double counting   =     11052.69269957   -10746.51012698
  entropy T*S    EENTRO =        -0.02547403
  eigenvalues    EBANDS =      -442.75674985
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26695676 eV

  energy without entropy =      -80.24148272  energy(sigma->0) =      -80.25421974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0987
    SETDIJ:  cpu time      2.9035: real time      2.9040
     EDDAV:  cpu time      2.3174: real time      2.3178
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3320: real time      0.3321
    MIXING:  cpu time      0.1043: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.7566: real time      5.7575

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.8118310E-05  (-0.4383603E-05)
 number of electron     127.0000012 magnetization       1.1523113
 augmentation part       37.9329509 magnetization       0.5989607

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037959 electrons x Angstroem
 Tr[quadrupol]      -637.788899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000239 eV
 added-field ion interaction         -0.473293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27051E-02    rms(broyden)= 0.27050E-02
  rms(prec ) = 0.35724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  1.6589  0.5839  0.1933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64913542
  Ewald energy   TEWEN  =     28821.84489031
  -Hartree energ DENC   =    -38297.40324844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00587259
  PAW double counting   =     11052.65113535   -10746.46836541
  entropy T*S    EENTRO =        -0.02537088
  eigenvalues    EBANDS =      -442.73897040
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26694864 eV

  energy without entropy =      -80.24157776  energy(sigma->0) =      -80.25426320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1124
    SETDIJ:  cpu time      2.9055: real time      2.9059
     EDDAV:  cpu time      2.3249: real time      2.3254
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3343: real time      0.3343
    MIXING:  cpu time      0.1057: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.7833: real time      5.7845

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.9038027E-05  (-0.1714411E-05)
 number of electron     127.0000012 magnetization       1.1522153
 augmentation part       37.9332774 magnetization       0.5986298

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037394 electrons x Angstroem
 Tr[quadrupol]      -637.787605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000232 eV
 added-field ion interaction         -0.466246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17311E-02    rms(broyden)= 0.17311E-02
  rms(prec ) = 0.18608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9441
  2.3250  0.9001  0.3687  0.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65618884
  Ewald energy   TEWEN  =     28821.84489031
  -Hartree energ DENC   =    -38297.36426993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00606179
  PAW double counting   =     11052.55928931   -10746.37656319
  entropy T*S    EENTRO =        -0.02542699
  eigenvalues    EBANDS =      -442.78508257
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26693960 eV

  energy without entropy =      -80.24151261  energy(sigma->0) =      -80.25422611


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9029: real time      2.9033
     EDDAV:  cpu time      2.4109: real time      2.4116
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4268: real time      5.4280

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.2443994E-06  (-0.5412026E-06)
 number of electron     127.0000012 magnetization       1.1522153
 augmentation part       37.9332774 magnetization       0.5986298

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037470 electrons x Angstroem
 Tr[quadrupol]      -637.787494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.467196 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65523776
  Ewald energy   TEWEN  =     28821.84489031
  -Hartree energ DENC   =    -38297.36614759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00614887
  PAW double counting   =     11052.53866917   -10746.35581904
  entropy T*S    EENTRO =        -0.02540742
  eigenvalues    EBANDS =      -442.78248426
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26693936 eV

  energy without entropy =      -80.24153194  energy(sigma->0) =      -80.25423565


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7396       2 -73.7479       3 -73.7475       4 -73.7715       5 -74.1244
       6 -73.9463       7 -74.1224       8 -74.1176       9 -74.6397      10 -73.6379
      11 -73.6366      12 -73.6251      13 -75.2079      14 -38.9659
 
 
 
 E-fermi :   0.0653     XC(G=0):  -5.6199     alpha+bet : -5.6948

 val. band max:        0.0439091861   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0662486219   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0223394357
 Fermi energy:         0.0652790249

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8536      1.00000
      2      -9.1780      1.00000
      3      -7.5894      1.00000
      4      -7.0789      1.00000
      5      -6.8117      1.00000
      6      -6.5950      1.00000
      7      -6.5798      1.00000
      8      -6.5008      1.00000
      9      -6.3602      1.00000
     10      -6.3574      1.00000
     11      -6.3034      1.00000
     12      -5.9200      1.00000
     13      -5.9158      1.00000
     14      -5.8509      1.00000
     15      -5.7791      1.00000
     16      -5.7645      1.00000
     17      -5.6821      1.00000
     18      -4.6704      1.00000
     19      -4.5514      1.00000
     20      -4.1380      1.00000
     21      -4.0044      1.00000
     22      -3.9707      1.00000
     23      -3.9107      1.00000
     24      -3.7670      1.00000
     25      -3.6408      1.00000
     26      -3.6399      1.00000
     27      -3.5207      1.00000
     28      -3.3264      1.00000
     29      -3.3215      1.00000
     30      -3.1996      1.00000
     31      -3.1978      1.00000
     32      -2.9862      1.00000
     33      -2.9320      1.00000
     34      -2.8638      1.00000
     35      -2.8533      1.00000
     36      -2.4279      1.00000
     37      -2.2659      1.00000
     38      -2.2271      1.00000
     39      -1.9231      1.00000
     40      -1.5542      1.00000
     41      -1.4511      1.00000
     42      -1.4159      1.00000
     43      -1.4031      1.00000
     44      -1.3661      1.00000
     45      -1.3464      1.00000
     46      -1.3074      1.00000
     47      -0.9361      1.00000
     48      -0.7742      1.00000
     49      -0.6892      1.00000
     50      -0.6258      1.00000
     51      -0.3763      1.00000
     52      -0.3400      1.00000
     53      -0.2657      1.00000
     54      -0.2078      1.00000
     55      -0.2019      1.00000
     56      -0.1188      1.00000
     57      -0.1071      1.00000
     58       0.0360      0.79640
     59       0.0662      0.48906
     60       0.0685      0.46375
     61       0.2080      0.00003
     62       0.2542      0.00000
     63       0.2581      0.00000
     64       0.3817      0.00000
     65       0.3823      0.00000
     66       0.3827      0.00000
     67       0.4689      0.00000
     68       0.9771      0.00000
     69       1.1398      0.00000
     70       1.2734      0.00000
     71       1.6149      0.00000
     72       2.7140      0.00000
     73       2.7429      0.00000
     74       2.7744      0.00000
     75       2.7831      0.00000
     76       2.8123      0.00000
     77       2.8497      0.00000
     78       5.2918      0.00000
     79       5.6753      0.00000
     80       5.8515      0.00000
     81       5.8714      0.00000
     82       5.9404      0.00000
     83       6.0656      0.00000
     84       6.0973      0.00000
     85       6.4298      0.00000
     86       6.5201      0.00000
     87       6.8009      0.00000
     88       6.8565      0.00000
     89       7.7556      0.00000
     90       8.0282      0.00000
     91       8.5786      0.00000
     92       9.1864      0.00000
     93       9.4362      0.00000
     94       9.8419      0.00000
     95      10.1637      0.00000
     96      10.6223      0.00000
     97      10.8014      0.00000
     98      10.9429      0.00000
     99      11.0332      0.00000
    100      11.0422      0.00000
    101      11.0952      0.00000
    102      11.1467      0.00000
    103      11.2841      0.00000
    104      11.5643      0.00000
    105      12.0091      0.00000
    106      12.0934      0.00000
    107      12.1633      0.00000
    108      12.3057      0.00000
    109      12.4863      0.00000
    110      12.5490      0.00000
    111      12.6380      0.00000
    112      12.8142      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8521      1.00000
      2      -7.4269      1.00000
      3      -7.3274      1.00000
      4      -6.6965      1.00000
      5      -6.0882      1.00000
      6      -6.0260      1.00000
      7      -5.7219      1.00000
      8      -5.6558      1.00000
      9      -5.5389      1.00000
     10      -5.5272      1.00000
     11      -5.3745      1.00000
     12      -5.3405      1.00000
     13      -5.0558      1.00000
     14      -5.0181      1.00000
     15      -4.8155      1.00000
     16      -4.7204      1.00000
     17      -4.6492      1.00000
     18      -4.6307      1.00000
     19      -4.4069      1.00000
     20      -4.3096      1.00000
     21      -4.2311      1.00000
     22      -4.1878      1.00000
     23      -4.1559      1.00000
     24      -4.1141      1.00000
     25      -3.9560      1.00000
     26      -3.7165      1.00000
     27      -3.6313      1.00000
     28      -3.5942      1.00000
     29      -3.5100      1.00000
     30      -3.3783      1.00000
     31      -3.3393      1.00000
     32      -3.3088      1.00000
     33      -3.1908      1.00000
     34      -3.0586      1.00000
     35      -3.0316      1.00000
     36      -2.9784      1.00000
     37      -2.9518      1.00000
     38      -2.9223      1.00000
     39      -2.8378      1.00000
     40      -2.6625      1.00000
     41      -2.6376      1.00000
     42      -2.5383      1.00000
     43      -2.4252      1.00000
     44      -2.1876      1.00000
     45      -2.1661      1.00000
     46      -2.0859      1.00000
     47      -1.8569      1.00000
     48      -1.8431      1.00000
     49      -1.7615      1.00000
     50      -1.7407      1.00000
     51      -1.6394      1.00000
     52      -1.5931      1.00000
     53      -1.5577      1.00000
     54      -1.4681      1.00000
     55      -1.4450      1.00000
     56      -1.3011      1.00000
     57      -0.9245      1.00000
     58      -0.8846      1.00000
     59      -0.8340      1.00000
     60      -0.7399      1.00000
     61      -0.5442      1.00000
     62      -0.4737      1.00000
     63      -0.2169      1.00000
     64      -0.1356      1.00000
     65      -0.0464      0.99921
     66       0.0367      0.79030
     67       0.1113      0.09661
     68       0.4738      0.00000
     69       1.5013      0.00000
     70       2.0357      0.00000
     71       2.1226      0.00000
     72       2.1811      0.00000
     73       3.0103      0.00000
     74       3.0156      0.00000
     75       4.5404      0.00000
     76       4.6878      0.00000
     77       4.8189      0.00000
     78       5.4544      0.00000
     79       6.4024      0.00000
     80       6.8652      0.00000
     81       7.3089      0.00000
     82       7.4036      0.00000
     83       7.4810      0.00000
     84       7.6166      0.00000
     85       7.8633      0.00000
     86       7.9781      0.00000
     87       7.9889      0.00000
     88       8.0227      0.00000
     89       8.2916      0.00000
     90       8.5974      0.00000
     91       9.2030      0.00000
     92       9.4503      0.00000
     93       9.4926      0.00000
     94       9.6659      0.00000
     95       9.7333      0.00000
     96       9.9032      0.00000
     97      10.0415      0.00000
     98      10.1119      0.00000
     99      10.5229      0.00000
    100      10.6642      0.00000
    101      11.0303      0.00000
    102      11.1626      0.00000
    103      11.4647      0.00000
    104      11.5656      0.00000
    105      11.9040      0.00000
    106      12.1270      0.00000
    107      12.2723      0.00000
    108      12.5459      0.00000
    109      12.6126      0.00000
    110      12.7404      0.00000
    111      12.8037      0.00000
    112      12.8661      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8522      1.00000
      2      -7.4241      1.00000
      3      -7.3338      1.00000
      4      -6.6800      1.00000
      5      -6.0774      1.00000
      6      -6.0599      1.00000
      7      -5.6907      1.00000
      8      -5.6251      1.00000
      9      -5.5318      1.00000
     10      -5.5145      1.00000
     11      -5.3791      1.00000
     12      -5.3296      1.00000
     13      -5.0659      1.00000
     14      -5.0182      1.00000
     15      -4.9165      1.00000
     16      -4.7443      1.00000
     17      -4.6519      1.00000
     18      -4.6154      1.00000
     19      -4.4399      1.00000
     20      -4.3270      1.00000
     21      -4.2179      1.00000
     22      -4.1824      1.00000
     23      -4.1415      1.00000
     24      -4.1025      1.00000
     25      -3.8696      1.00000
     26      -3.7255      1.00000
     27      -3.6273      1.00000
     28      -3.5997      1.00000
     29      -3.4973      1.00000
     30      -3.3782      1.00000
     31      -3.3618      1.00000
     32      -3.3161      1.00000
     33      -3.1967      1.00000
     34      -3.0592      1.00000
     35      -3.0229      1.00000
     36      -2.9893      1.00000
     37      -2.9507      1.00000
     38      -2.9124      1.00000
     39      -2.8144      1.00000
     40      -2.6740      1.00000
     41      -2.6297      1.00000
     42      -2.5364      1.00000
     43      -2.5142      1.00000
     44      -2.1861      1.00000
     45      -2.1665      1.00000
     46      -2.0665      1.00000
     47      -1.8613      1.00000
     48      -1.8439      1.00000
     49      -1.7514      1.00000
     50      -1.7396      1.00000
     51      -1.6406      1.00000
     52      -1.6018      1.00000
     53      -1.5327      1.00000
     54      -1.4698      1.00000
     55      -1.4672      1.00000
     56      -1.2990      1.00000
     57      -0.9223      1.00000
     58      -0.8698      1.00000
     59      -0.8286      1.00000
     60      -0.7461      1.00000
     61      -0.5352      1.00000
     62      -0.4629      1.00000
     63      -0.2262      1.00000
     64      -0.1448      1.00000
     65      -0.0529      0.99959
     66       0.0282      0.85304
     67       0.1283      0.03734
     68       0.4888      0.00000
     69       1.5058      0.00000
     70       2.0369      0.00000
     71       2.1225      0.00000
     72       2.1846      0.00000
     73       3.0074      0.00000
     74       3.0150      0.00000
     75       4.5146      0.00000
     76       4.7137      0.00000
     77       4.8157      0.00000
     78       5.4758      0.00000
     79       6.4136      0.00000
     80       6.8606      0.00000
     81       7.3105      0.00000
     82       7.4386      0.00000
     83       7.4984      0.00000
     84       7.6201      0.00000
     85       7.8558      0.00000
     86       7.9839      0.00000
     87       7.9880      0.00000
     88       8.0182      0.00000
     89       8.3055      0.00000
     90       8.5440      0.00000
     91       9.1347      0.00000
     92       9.4155      0.00000
     93       9.5451      0.00000
     94       9.6683      0.00000
     95       9.7355      0.00000
     96       9.9276      0.00000
     97      10.0365      0.00000
     98      10.0586      0.00000
     99      10.4942      0.00000
    100      10.6603      0.00000
    101      11.0385      0.00000
    102      11.1490      0.00000
    103      11.3887      0.00000
    104      11.6344      0.00000
    105      11.9403      0.00000
    106      12.1621      0.00000
    107      12.3252      0.00000
    108      12.5161      0.00000
    109      12.7148      0.00000
    110      12.7423      0.00000
    111      12.7812      0.00000
    112      12.8508      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8524      1.00000
      2      -7.4252      1.00000
      3      -7.3268      1.00000
      4      -6.6794      1.00000
      5      -6.0943      1.00000
      6      -6.0549      1.00000
      7      -5.7047      1.00000
      8      -5.6440      1.00000
      9      -5.5363      1.00000
     10      -5.5156      1.00000
     11      -5.3883      1.00000
     12      -5.3038      1.00000
     13      -5.0577      1.00000
     14      -5.0139      1.00000
     15      -4.8618      1.00000
     16      -4.7472      1.00000
     17      -4.6560      1.00000
     18      -4.6080      1.00000
     19      -4.4309      1.00000
     20      -4.2822      1.00000
     21      -4.2398      1.00000
     22      -4.1825      1.00000
     23      -4.1346      1.00000
     24      -4.0395      1.00000
     25      -3.9612      1.00000
     26      -3.7984      1.00000
     27      -3.6134      1.00000
     28      -3.5770      1.00000
     29      -3.4852      1.00000
     30      -3.3780      1.00000
     31      -3.3508      1.00000
     32      -3.3107      1.00000
     33      -3.1870      1.00000
     34      -3.0546      1.00000
     35      -3.0309      1.00000
     36      -3.0024      1.00000
     37      -2.9518      1.00000
     38      -2.9215      1.00000
     39      -2.8071      1.00000
     40      -2.6775      1.00000
     41      -2.6545      1.00000
     42      -2.5611      1.00000
     43      -2.5330      1.00000
     44      -2.2221      1.00000
     45      -2.1753      1.00000
     46      -2.1513      1.00000
     47      -1.8589      1.00000
     48      -1.8283      1.00000
     49      -1.7631      1.00000
     50      -1.7396      1.00000
     51      -1.6341      1.00000
     52      -1.5947      1.00000
     53      -1.4701      1.00000
     54      -1.4660      1.00000
     55      -1.4242      1.00000
     56      -1.0631      1.00000
     57      -1.0460      1.00000
     58      -0.9051      1.00000
     59      -0.8519      1.00000
     60      -0.8235      1.00000
     61      -0.5124      1.00000
     62      -0.3736      1.00000
     63      -0.2215      1.00000
     64      -0.1822      1.00000
     65      -0.0517      0.99953
     66       0.0439      0.72722
     67       0.1233      0.05044
     68       0.4782      0.00000
     69       1.5443      0.00000
     70       2.0273      0.00000
     71       2.1136      0.00000
     72       2.1372      0.00000
     73       2.9761      0.00000
     74       3.0249      0.00000
     75       4.5186      0.00000
     76       4.6389      0.00000
     77       4.8196      0.00000
     78       5.4433      0.00000
     79       6.4762      0.00000
     80       6.7752      0.00000
     81       7.4226      0.00000
     82       7.4585      0.00000
     83       7.4771      0.00000
     84       7.4941      0.00000
     85       7.8096      0.00000
     86       7.9814      0.00000
     87       8.0054      0.00000
     88       8.0163      0.00000
     89       8.3055      0.00000
     90       8.6820      0.00000
     91       9.1940      0.00000
     92       9.3830      0.00000
     93       9.5648      0.00000
     94       9.7355      0.00000
     95       9.7887      0.00000
     96       9.8614      0.00000
     97      10.0149      0.00000
     98      10.2490      0.00000
     99      10.5220      0.00000
    100      10.7086      0.00000
    101      11.1094      0.00000
    102      11.2480      0.00000
    103      11.4517      0.00000
    104      11.6963      0.00000
    105      11.9052      0.00000
    106      12.1057      0.00000
    107      12.3920      0.00000
    108      12.4566      0.00000
    109      12.6132      0.00000
    110      12.7295      0.00000
    111      12.8398      0.00000
    112      12.8668      0.00000
 Fermi energy:         0.0652790249

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8412      1.00000
      2      -9.1616      1.00000
      3      -7.5822      1.00000
      4      -7.0338      1.00000
      5      -6.7794      1.00000
      6      -6.5119      1.00000
      7      -6.4893      1.00000
      8      -6.4338      1.00000
      9      -6.3272      1.00000
     10      -6.3247      1.00000
     11      -6.2668      1.00000
     12      -5.9019      1.00000
     13      -5.8982      1.00000
     14      -5.8330      1.00000
     15      -5.7222      1.00000
     16      -5.7064      1.00000
     17      -5.6239      1.00000
     18      -4.6469      1.00000
     19      -4.5307      1.00000
     20      -4.1136      1.00000
     21      -3.9536      1.00000
     22      -3.9080      1.00000
     23      -3.8427      1.00000
     24      -3.6912      1.00000
     25      -3.5176      1.00000
     26      -3.5157      1.00000
     27      -3.4593      1.00000
     28      -3.2732      1.00000
     29      -3.2660      1.00000
     30      -3.1736      1.00000
     31      -3.1713      1.00000
     32      -2.9604      1.00000
     33      -2.8649      1.00000
     34      -2.7989      1.00000
     35      -2.7935      1.00000
     36      -2.3917      1.00000
     37      -2.2426      1.00000
     38      -2.2020      1.00000
     39      -1.8537      1.00000
     40      -1.5222      1.00000
     41      -1.4042      1.00000
     42      -1.3460      1.00000
     43      -1.3320      1.00000
     44      -1.3247      1.00000
     45      -1.2856      1.00000
     46      -1.2349      1.00000
     47      -0.8921      1.00000
     48      -0.7430      1.00000
     49      -0.6597      1.00000
     50      -0.5795      1.00000
     51      -0.3075      1.00000
     52      -0.2748      1.00000
     53      -0.2109      1.00000
     54      -0.1594      1.00000
     55      -0.1517      1.00000
     56      -0.0544      0.99964
     57      -0.0412      0.99870
     58       0.1948      0.00012
     59       0.2048      0.00004
     60       0.2104      0.00002
     61       0.2567      0.00000
     62       0.2899      0.00000
     63       0.2941      0.00000
     64       0.4258      0.00000
     65       0.4624      0.00000
     66       0.4660      0.00000
     67       0.4923      0.00000
     68       0.9950      0.00000
     69       1.1472      0.00000
     70       1.2837      0.00000
     71       1.6309      0.00000
     72       2.7463      0.00000
     73       2.7871      0.00000
     74       2.8128      0.00000
     75       2.8253      0.00000
     76       2.8686      0.00000
     77       2.8900      0.00000
     78       5.2581      0.00000
     79       5.6536      0.00000
     80       5.8696      0.00000
     81       5.9003      0.00000
     82       5.9999      0.00000
     83       6.0894      0.00000
     84       6.1225      0.00000
     85       6.4018      0.00000
     86       6.4855      0.00000
     87       6.8429      0.00000
     88       6.9076      0.00000
     89       7.7783      0.00000
     90       7.9575      0.00000
     91       8.5506      0.00000
     92       9.1920      0.00000
     93       9.4485      0.00000
     94       9.8512      0.00000
     95      10.1851      0.00000
     96      10.6399      0.00000
     97      10.8028      0.00000
     98      10.9260      0.00000
     99      11.0276      0.00000
    100      11.0406      0.00000
    101      11.0920      0.00000
    102      11.1412      0.00000
    103      11.2441      0.00000
    104      11.5519      0.00000
    105      11.9734      0.00000
    106      12.0331      0.00000
    107      12.1037      0.00000
    108      12.2226      0.00000
    109      12.4144      0.00000
    110      12.4623      0.00000
    111      12.5425      0.00000
    112      12.7218      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8398      1.00000
      2      -7.4068      1.00000
      3      -7.3049      1.00000
      4      -6.6850      1.00000
      5      -6.0677      1.00000
      6      -6.0013      1.00000
      7      -5.6713      1.00000
      8      -5.5886      1.00000
      9      -5.5010      1.00000
     10      -5.4813      1.00000
     11      -5.3292      1.00000
     12      -5.2937      1.00000
     13      -4.9701      1.00000
     14      -4.9131      1.00000
     15      -4.7614      1.00000
     16      -4.6758      1.00000
     17      -4.6101      1.00000
     18      -4.5924      1.00000
     19      -4.3725      1.00000
     20      -4.2801      1.00000
     21      -4.1588      1.00000
     22      -4.1257      1.00000
     23      -4.0943      1.00000
     24      -4.0623      1.00000
     25      -3.8900      1.00000
     26      -3.6635      1.00000
     27      -3.5993      1.00000
     28      -3.5458      1.00000
     29      -3.4706      1.00000
     30      -3.3288      1.00000
     31      -3.3096      1.00000
     32      -3.2572      1.00000
     33      -3.1640      1.00000
     34      -3.0170      1.00000
     35      -2.9965      1.00000
     36      -2.9356      1.00000
     37      -2.9151      1.00000
     38      -2.8867      1.00000
     39      -2.7895      1.00000
     40      -2.6181      1.00000
     41      -2.5694      1.00000
     42      -2.4583      1.00000
     43      -2.3944      1.00000
     44      -2.1069      1.00000
     45      -2.0579      1.00000
     46      -2.0045      1.00000
     47      -1.8163      1.00000
     48      -1.7958      1.00000
     49      -1.7222      1.00000
     50      -1.6884      1.00000
     51      -1.6006      1.00000
     52      -1.5369      1.00000
     53      -1.5242      1.00000
     54      -1.4168      1.00000
     55      -1.3814      1.00000
     56      -1.2396      1.00000
     57      -0.8663      1.00000
     58      -0.7963      1.00000
     59      -0.7868      1.00000
     60      -0.6800      1.00000
     61      -0.4975      1.00000
     62      -0.4119      1.00000
     63      -0.1632      1.00000
     64      -0.0805      0.99998
     65       0.0254      0.87048
     66       0.1606      0.00350
     67       0.2057      0.00004
     68       0.5272      0.00000
     69       1.5513      0.00000
     70       2.1096      0.00000
     71       2.1875      0.00000
     72       2.2322      0.00000
     73       3.0344      0.00000
     74       3.0523      0.00000
     75       4.5622      0.00000
     76       4.7191      0.00000
     77       4.8569      0.00000
     78       5.4883      0.00000
     79       6.4008      0.00000
     80       6.8379      0.00000
     81       7.2717      0.00000
     82       7.4421      0.00000
     83       7.5146      0.00000
     84       7.5948      0.00000
     85       7.7755      0.00000
     86       7.8614      0.00000
     87       7.9878      0.00000
     88       8.0276      0.00000
     89       8.3113      0.00000
     90       8.6033      0.00000
     91       9.1822      0.00000
     92       9.4309      0.00000
     93       9.4924      0.00000
     94       9.6260      0.00000
     95       9.7236      0.00000
     96       9.8638      0.00000
     97       9.9940      0.00000
     98      10.0786      0.00000
     99      10.5114      0.00000
    100      10.6319      0.00000
    101      10.9133      0.00000
    102      11.0414      0.00000
    103      11.4507      0.00000
    104      11.5502      0.00000
    105      11.8704      0.00000
    106      12.1137      0.00000
    107      12.2544      0.00000
    108      12.5166      0.00000
    109      12.5770      0.00000
    110      12.6986      0.00000
    111      12.7828      0.00000
    112      12.8584      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8398      1.00000
      2      -7.4044      1.00000
      3      -7.3115      1.00000
      4      -6.6687      1.00000
      5      -6.0578      1.00000
      6      -6.0335      1.00000
      7      -5.6370      1.00000
      8      -5.5633      1.00000
      9      -5.4939      1.00000
     10      -5.4691      1.00000
     11      -5.3340      1.00000
     12      -5.2830      1.00000
     13      -4.9866      1.00000
     14      -4.9121      1.00000
     15      -4.8576      1.00000
     16      -4.7015      1.00000
     17      -4.6142      1.00000
     18      -4.5771      1.00000
     19      -4.3868      1.00000
     20      -4.2978      1.00000
     21      -4.1458      1.00000
     22      -4.1239      1.00000
     23      -4.1095      1.00000
     24      -4.0192      1.00000
     25      -3.8090      1.00000
     26      -3.6797      1.00000
     27      -3.6013      1.00000
     28      -3.5449      1.00000
     29      -3.4593      1.00000
     30      -3.3330      1.00000
     31      -3.3238      1.00000
     32      -3.2614      1.00000
     33      -3.1700      1.00000
     34      -3.0179      1.00000
     35      -2.9878      1.00000
     36      -2.9476      1.00000
     37      -2.9137      1.00000
     38      -2.8761      1.00000
     39      -2.7649      1.00000
     40      -2.6287      1.00000
     41      -2.5668      1.00000
     42      -2.4824      1.00000
     43      -2.4575      1.00000
     44      -2.0982      1.00000
     45      -2.0551      1.00000
     46      -1.9916      1.00000
     47      -1.8160      1.00000
     48      -1.7981      1.00000
     49      -1.7238      1.00000
     50      -1.6770      1.00000
     51      -1.6025      1.00000
     52      -1.5474      1.00000
     53      -1.4979      1.00000
     54      -1.4196      1.00000
     55      -1.4010      1.00000
     56      -1.2373      1.00000
     57      -0.8647      1.00000
     58      -0.7828      1.00000
     59      -0.7797      1.00000
     60      -0.6867      1.00000
     61      -0.4877      1.00000
     62      -0.4010      1.00000
     63      -0.1749      1.00000
     64      -0.0878      0.99999
     65       0.0169      0.91422
     66       0.1550      0.00557
     67       0.2168      0.00001
     68       0.5428      0.00000
     69       1.5569      0.00000
     70       2.1110      0.00000
     71       2.1842      0.00000
     72       2.2366      0.00000
     73       3.0293      0.00000
     74       3.0532      0.00000
     75       4.5376      0.00000
     76       4.7458      0.00000
     77       4.8523      0.00000
     78       5.5073      0.00000
     79       6.4141      0.00000
     80       6.8324      0.00000
     81       7.2795      0.00000
     82       7.4744      0.00000
     83       7.5325      0.00000
     84       7.5920      0.00000
     85       7.7626      0.00000
     86       7.8886      0.00000
     87       7.9853      0.00000
     88       8.0077      0.00000
     89       8.3272      0.00000
     90       8.5519      0.00000
     91       9.1289      0.00000
     92       9.3915      0.00000
     93       9.5330      0.00000
     94       9.6429      0.00000
     95       9.7058      0.00000
     96       9.8884      0.00000
     97       9.9987      0.00000
     98      10.0233      0.00000
     99      10.4784      0.00000
    100      10.6379      0.00000
    101      10.9306      0.00000
    102      11.0176      0.00000
    103      11.3549      0.00000
    104      11.6173      0.00000
    105      11.9283      0.00000
    106      12.1505      0.00000
    107      12.3004      0.00000
    108      12.4882      0.00000
    109      12.6727      0.00000
    110      12.7053      0.00000
    111      12.7494      0.00000
    112      12.8551      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8400      1.00000
      2      -7.4055      1.00000
      3      -7.3048      1.00000
      4      -6.6678      1.00000
      5      -6.0759      1.00000
      6      -6.0294      1.00000
      7      -5.6545      1.00000
      8      -5.5809      1.00000
      9      -5.4961      1.00000
     10      -5.4718      1.00000
     11      -5.3435      1.00000
     12      -5.2568      1.00000
     13      -4.9714      1.00000
     14      -4.9089      1.00000
     15      -4.8062      1.00000
     16      -4.7051      1.00000
     17      -4.6151      1.00000
     18      -4.5703      1.00000
     19      -4.3890      1.00000
     20      -4.2292      1.00000
     21      -4.1850      1.00000
     22      -4.1157      1.00000
     23      -4.0972      1.00000
     24      -3.9709      1.00000
     25      -3.9101      1.00000
     26      -3.7412      1.00000
     27      -3.5841      1.00000
     28      -3.5204      1.00000
     29      -3.4517      1.00000
     30      -3.3257      1.00000
     31      -3.3222      1.00000
     32      -3.2568      1.00000
     33      -3.1606      1.00000
     34      -3.0120      1.00000
     35      -2.9922      1.00000
     36      -2.9601      1.00000
     37      -2.9148      1.00000
     38      -2.8862      1.00000
     39      -2.7578      1.00000
     40      -2.6404      1.00000
     41      -2.6063      1.00000
     42      -2.5131      1.00000
     43      -2.4535      1.00000
     44      -2.1636      1.00000
     45      -2.0720      1.00000
     46      -2.0259      1.00000
     47      -1.8064      1.00000
     48      -1.7943      1.00000
     49      -1.7140      1.00000
     50      -1.6943      1.00000
     51      -1.5973      1.00000
     52      -1.5381      1.00000
     53      -1.4143      1.00000
     54      -1.4113      1.00000
     55      -1.3835      1.00000
     56      -0.9995      1.00000
     57      -0.9843      1.00000
     58      -0.8402      1.00000
     59      -0.7753      1.00000
     60      -0.7716      1.00000
     61      -0.4595      1.00000
     62      -0.3243      1.00000
     63      -0.1669      1.00000
     64      -0.1232      1.00000
     65       0.0195      0.90214
     66       0.1624      0.00301
     67       0.2145      0.00001
     68       0.5316      0.00000
     69       1.5938      0.00000
     70       2.0893      0.00000
     71       2.1764      0.00000
     72       2.1967      0.00000
     73       2.9977      0.00000
     74       3.0627      0.00000
     75       4.5458      0.00000
     76       4.6621      0.00000
     77       4.8578      0.00000
     78       5.4785      0.00000
     79       6.4754      0.00000
     80       6.7540      0.00000
     81       7.4091      0.00000
     82       7.4403      0.00000
     83       7.4902      0.00000
     84       7.5219      0.00000
     85       7.7067      0.00000
     86       7.8785      0.00000
     87       7.9978      0.00000
     88       8.0316      0.00000
     89       8.3266      0.00000
     90       8.6915      0.00000
     91       9.1602      0.00000
     92       9.3708      0.00000
     93       9.5609      0.00000
     94       9.6945      0.00000
     95       9.7779      0.00000
     96       9.7972      0.00000
     97       9.9815      0.00000
     98      10.2251      0.00000
     99      10.4946      0.00000
    100      10.6913      0.00000
    101      10.9709      0.00000
    102      11.1268      0.00000
    103      11.4518      0.00000
    104      11.6825      0.00000
    105      11.8791      0.00000
    106      12.0892      0.00000
    107      12.3839      0.00000
    108      12.4151      0.00000
    109      12.5966      0.00000
    110      12.6837      0.00000
    111      12.8077      0.00000
    112      12.8726      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.694   0.005  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.004  -6.620   0.003
 -0.003   0.003  -6.503   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.693  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.004  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.005   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.005  -6.503   0.003  -0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005  -0.000   0.005  -6.501   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003  -0.000  -0.012   0.005  -6.691   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005  -0.000   0.005  -6.604   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.773   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.549   0.016  -0.065  -0.183  -0.006  -1.716  -0.011   0.044   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.016   4.615   0.070  -0.055  -0.213  -0.009  -2.683  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.065   0.070   4.465   0.128  -0.036   0.046  -0.046  -2.923  -0.083   0.025   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.128   4.573   0.011   0.021   0.037  -0.081  -2.655  -0.006   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.036   0.011   2.550   0.004   0.028   0.023  -0.008  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.716  -0.009   0.046   0.021   0.004   2.475   0.006  -0.032   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.683  -0.046   0.037   0.028   0.006   2.638   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.044  -0.044  -2.923  -0.081   0.023  -0.032   0.029   3.159   0.053  -0.016  -0.832   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.083  -2.655  -0.008   0.108  -0.025   0.053   2.618   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.025  -0.006  -1.716  -0.003   0.093  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.832  -0.027   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.057  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.000   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.189   0.027   0.120   0.031   0.063  -0.119  -0.017  -0.074  -0.019  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.005   0.035   0.008  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.001   0.001   0.001  -0.001   0.000
  0.120   0.005   0.190  -0.006   0.080  -0.081  -0.003  -0.111   0.004  -0.054   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.006   0.095   0.026  -0.021  -0.022   0.004  -0.055  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.008   0.080   0.026   0.115  -0.043  -0.005  -0.049  -0.016  -0.069   0.011  -0.003  -0.000  -0.003  -0.002   0.000
 -0.119  -0.018  -0.081  -0.021  -0.043   0.070   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.016   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.049   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.055  -0.016   0.012   0.014  -0.003   0.028   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.054  -0.017  -0.069   0.029   0.003   0.033   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.001   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.125        -0.166
    CHARGE:  cpu time      0.4176: real time      0.4176
    FORLOC:  cpu time      0.0135: real time      0.0135
    FORNL :  cpu time      2.7439: real time      2.7449
    STRESS:  cpu time      4.4970: real time      4.4976
    FORCOR:  cpu time      0.0611: real time      0.0611
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1061: real time      0.1061
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35568.33331 35488.51325-42235.01529    -0.07275    -0.31417    24.36552
  Hartree 37571.05802 37555.91629-36829.64911     0.08748    -0.02194     3.81968
  E(xc)    -562.81266  -563.18482  -568.85934     0.00247    -0.01044     0.11864
  Local  -75352.34846-75281.45672 76734.14979    -0.18914     0.08394   -21.61215
  n-local    19.36464    19.56241    19.34063     0.04166    -0.00148    -0.27437
  augment   623.16237   624.83928   665.81668    -0.05979     0.09106    -0.45244
  Kinetic  1842.99654  1865.97145  1953.06262     0.19835     0.21421    -6.00272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12358   -18.71620     9.96864     0.00826     0.04119    -0.03785
  in kB     -56.08331   -54.88859    29.23482     0.02424     0.12081    -0.11100
  external pressure =      -27.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.667E-01 0.290E-01 0.187E+04   -.106E+00 -.483E-01 -.187E+04   0.265E-01 0.156E-01 -.118E+01   -.971E-03 -.377E-03 -.699E-02
   -.521E-01 -.155E-01 0.187E+04   0.105E+00 -.366E-01 -.187E+04   -.307E-01 0.340E-01 -.118E+01   0.956E-03 -.194E-02 -.490E-02
   -.341E-01 -.510E-01 0.187E+04   0.100E-01 0.104E+00 -.187E+04   0.165E-01 -.335E-01 -.125E+01   -.136E-02 0.171E-02 -.531E-02
   0.503E-01 0.439E-02 0.187E+04   -.111E-01 -.184E-01 -.187E+04   -.199E-01 0.944E-02 -.232E+01   0.136E-02 0.581E-03 -.371E-02
   0.312E+00 0.174E+01 0.117E+03   -.323E+00 -.213E+01 -.116E+03   -.354E-03 0.393E+00 0.920E+00   -.138E-03 -.297E-03 -.194E-01
   0.349E-01 -.435E+00 0.117E+03   -.201E-01 0.417E+00 -.117E+03   -.178E-01 0.342E-01 0.988E+00   0.198E-03 -.243E-04 -.196E-01
   -.174E+01 -.846E+00 0.117E+03   0.207E+01 0.106E+01 -.117E+03   -.329E+00 -.225E+00 0.791E+00   -.264E-04 0.141E-03 -.188E-01
   0.204E+01 -.627E+00 0.117E+03   -.233E+01 0.803E+00 -.117E+03   0.282E+00 -.190E+00 0.903E+00   -.309E-03 0.225E-03 -.205E-01
   -.190E+01 0.739E+00 -.148E+04   0.208E+01 -.730E+00 0.149E+04   -.165E+00 -.115E-01 -.233E+01   0.355E-02 0.688E-03 -.740E-02
   -.380E+00 -.124E+01 -.160E+04   0.232E+00 0.115E+01 0.160E+04   0.119E+00 0.812E-01 0.651E+00   0.893E-02 -.179E-02 -.120E-01
   -.151E+01 0.651E+00 -.160E+04   0.140E+01 -.637E+00 0.160E+04   0.111E+00 -.216E-01 0.102E+01   0.654E-03 0.371E-02 -.137E-01
   0.127E+01 0.318E+00 -.161E+04   -.125E+01 -.207E+00 0.161E+04   -.238E-01 -.849E-01 0.101E+01   0.178E-02 -.553E-02 -.116E-01
   0.469E+02 -.950E+00 -.139E+04   -.857E+02 0.167E+01 0.140E+04   0.388E+02 -.724E+00 -.114E+02   0.737E-02 0.106E-02 0.358E-02
   -.763E+02 0.128E+01 -.249E+03   0.839E+02 -.140E+01 0.251E+03   -.758E+01 0.128E+00 -.281E+01   -.676E-03 0.362E-04 0.226E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.596E+00 0.163E+02   -.142E-13 -.155E-14 0.171E-12   0.312E+02 -.594E+00 -.162E+02   0.213E-01 -.181E-02 -.140E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013779     -0.004058     -0.945589
      4.15779      0.80017      8.00000         0.023663     -0.020014     -0.929361
      2.77186      3.20067      8.00000        -0.008955      0.020950     -0.993485
      5.54372      3.20067      8.00000         0.020700     -0.003948     -1.574499
      5.54372      1.60033     10.26321        -0.011612      0.002108      1.156490
      2.77186      1.60033     10.26321        -0.002743      0.016062      0.982367
      6.92965      4.00083     10.26321        -0.001013     -0.007815      1.146103
      4.15779      4.00083     10.26321        -0.013457     -0.013627      1.123011
      5.52758      0.00467     12.73291         0.023613     -0.001948     -0.018809
      2.75575      0.00266     12.65935        -0.019415     -0.003981      0.009792
      6.91141      2.40667     12.66240         0.000316     -0.004303      0.012843
      4.14241      2.40467     12.66576         0.003026      0.020492      0.010850
      5.44552      0.01185     14.71749         0.027233      0.000926      0.052626
      3.60153      4.79707     15.03434        -0.027576     -0.000844     -0.032339
 -----------------------------------------------------------------------------------
    total drift:                               -0.000669     -0.000072      0.000716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26693936 eV

  energy  without entropy=      -80.24153194  energy(sigma->0) =      -80.25423565
 d Force = 0.9149802E-04[ 0.519E-04, 0.131E-03]  d Energy = 0.8302666E-04 0.847E-05
 d Force = 0.6113987E+00[ 0.611E+00, 0.612E+00]  d Ewald  = 0.6113991E+00-0.403E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0366: real time      3.0371


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3261: real time      0.3262
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3452: real time      0.3452
     LOOP+:  cpu time     49.1850: real time     49.1979


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.8985: real time      2.8988
     EDDAV:  cpu time      2.2751: real time      2.2757
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3522: real time      0.3522
    MIXING:  cpu time      0.1015: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time      5.7400: real time      5.7410

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4083430E-03  (-0.2599538E-01)
 number of electron     127.0000012 magnetization       1.1517653
 augmentation part       37.9326429 magnetization       0.5996078

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037528 electrons x Angstroem
 Tr[quadrupol]      -637.345609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.468038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96987E-02    rms(broyden)= 0.96707E-02
  rms(prec ) = 0.99011E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65439554
  Ewald energy   TEWEN  =     28820.62296650
  -Hartree energ DENC   =    -38296.18134489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99912105
  PAW double counting   =     11052.53520798   -10746.35231244
  entropy T*S    EENTRO =        -0.02542875
  eigenvalues    EBANDS =      -442.73710908
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26653126 eV

  energy without entropy =      -80.24110251  energy(sigma->0) =      -80.25381689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1202: real time      0.1202
    SETDIJ:  cpu time      2.9025: real time      2.9032
     EDDAV:  cpu time      2.3310: real time      2.3313
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3338
    MIXING:  cpu time      0.0928: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time      5.7808: real time      5.7821

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3604913E-03  (-0.3992322E-03)
 number of electron     127.0000012 magnetization       1.1515989
 augmentation part       37.9325357 magnetization       0.5986350

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037906 electrons x Angstroem
 Tr[quadrupol]      -637.344361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000238 eV
 added-field ion interaction         -0.472743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62042E-02    rms(broyden)= 0.62013E-02
  rms(prec ) = 0.65484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9048
  0.9048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64968608
  Ewald energy   TEWEN  =     28820.62296650
  -Hartree energ DENC   =    -38296.15526416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99913866
  PAW double counting   =     11052.28909838   -10746.10387170
  entropy T*S    EENTRO =        -0.02539221
  eigenvalues    EBANDS =      -442.76122614
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26689175 eV

  energy without entropy =      -80.24149954  energy(sigma->0) =      -80.25419565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9073: real time      2.9080
     EDDAV:  cpu time      2.3324: real time      2.3333
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3353: real time      0.3355
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.7903: real time      5.7921

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2610141E-04  (-0.1531807E-04)
 number of electron     127.0000012 magnetization       1.1513406
 augmentation part       37.9328413 magnetization       0.5999791

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036463 electrons x Angstroem
 Tr[quadrupol]      -637.344438

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63724E-02    rms(broyden)= 0.63722E-02
  rms(prec ) = 0.81936E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  1.2450  0.3984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66769173
  Ewald energy   TEWEN  =     28820.62296650
  -Hartree energ DENC   =    -38296.13093756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99818503
  PAW double counting   =     11052.05944105   -10745.87373143
  entropy T*S    EENTRO =        -0.02548588
  eigenvalues    EBANDS =      -442.80302013
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26691785 eV

  energy without entropy =      -80.24143197  energy(sigma->0) =      -80.25417491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.9308: real time      2.9312
     EDDAV:  cpu time      2.3424: real time      2.3429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3361: real time      0.3361
    MIXING:  cpu time      0.1072: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time      5.8301: real time      5.8312

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8885945E-05  (-0.1606626E-04)
 number of electron     127.0000012 magnetization       1.1509532
 augmentation part       37.9323818 magnetization       0.5984378

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039029 electrons x Angstroem
 Tr[quadrupol]      -637.342827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000252 eV
 added-field ion interaction         -0.486755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55703E-02    rms(broyden)= 0.55702E-02
  rms(prec ) = 0.75766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  1.6497  0.5879  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63565913
  Ewald energy   TEWEN  =     28820.62296650
  -Hartree energ DENC   =    -38296.12395948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99845039
  PAW double counting   =     11051.96669780   -10745.78061401
  entropy T*S    EENTRO =        -0.02531614
  eigenvalues    EBANDS =      -442.77876600
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26690897 eV

  energy without entropy =      -80.24159283  energy(sigma->0) =      -80.25425090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1134: real time      0.1135
    SETDIJ:  cpu time      2.9181: real time      2.9185
     EDDAV:  cpu time      2.3040: real time      2.3044
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3346: real time      0.3346
    MIXING:  cpu time      0.1054: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.7763: real time      5.7773

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3973694E-04  (-0.7495953E-05)
 number of electron     127.0000012 magnetization       1.1507768
 augmentation part       37.9330763 magnetization       0.5975289

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037684 electrons x Angstroem
 Tr[quadrupol]      -637.340247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000235 eV
 added-field ion interaction         -0.469983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38426E-02    rms(broyden)= 0.38425E-02
  rms(prec ) = 0.41818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9361
  2.3131  0.8968  0.3530  0.1816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65244820
  Ewald energy   TEWEN  =     28820.62296650
  -Hartree energ DENC   =    -38296.04496878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99879083
  PAW double counting   =     11051.79225542   -10745.60623211
  entropy T*S    EENTRO =        -0.02546350
  eigenvalues    EBANDS =      -442.87463863
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26686923 eV

  energy without entropy =      -80.24140573  energy(sigma->0) =      -80.25413748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.9083: real time      2.9090
     EDDAV:  cpu time      2.3633: real time      2.3641
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3375: real time      0.3375
    MIXING:  cpu time      0.1065: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time      5.8278: real time      5.8294

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4854519E-07  (-0.2203944E-05)
 number of electron     127.0000012 magnetization       1.1506247
 augmentation part       37.9329046 magnetization       0.5987465

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037958 electrons x Angstroem
 Tr[quadrupol]      -637.340083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000239 eV
 added-field ion interaction         -0.473397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10935E-02    rms(broyden)= 0.10935E-02
  rms(prec ) = 0.11858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8570
  2.3718  0.9052  0.4810  0.1871  0.3400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64903137
  Ewald energy   TEWEN  =     28820.62296650
  -Hartree energ DENC   =    -38296.05330862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99896537
  PAW double counting   =     11051.75861065   -10745.57232511
  entropy T*S    EENTRO =        -0.02538918
  eigenvalues    EBANDS =      -442.86339309
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26686928 eV

  energy without entropy =      -80.24148009  energy(sigma->0) =      -80.25417469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9165: real time      2.9173
     EDDAV:  cpu time      2.0121: real time      2.0125
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0400: real time      5.0413

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.4643007E-06  (-0.2457544E-06)
 number of electron     127.0000012 magnetization       1.1506247
 augmentation part       37.9329046 magnetization       0.5987465

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038066 electrons x Angstroem
 Tr[quadrupol]      -637.339755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000240 eV
 added-field ion interaction         -0.474745 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64768204
  Ewald energy   TEWEN  =     28820.62296650
  -Hartree energ DENC   =    -38296.04918102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99891050
  PAW double counting   =     11051.75178179   -10745.56541592
  entropy T*S    EENTRO =        -0.02542274
  eigenvalues    EBANDS =      -442.86616279
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26686881 eV

  energy without entropy =      -80.24144607  energy(sigma->0) =      -80.25415744


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7406       2 -73.7493       3 -73.7487       4 -73.7728       5 -74.1256
       6 -73.9471       7 -74.1240       8 -74.1189       9 -74.6408      10 -73.6382
      11 -73.6369      12 -73.6250      13 -75.2099      14 -38.9464
 
 
 
 E-fermi :   0.0641     XC(G=0):  -5.6117     alpha+bet : -5.6949

 val. band max:        0.0431993385   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0651026700   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0219033315
 Fermi energy:         0.0640893373

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8458      1.00000
      2      -9.1786      1.00000
      3      -7.5897      1.00000
      4      -7.0802      1.00000
      5      -6.8091      1.00000
      6      -6.5960      1.00000
      7      -6.5805      1.00000
      8      -6.5006      1.00000
      9      -6.3610      1.00000
     10      -6.3583      1.00000
     11      -6.3032      1.00000
     12      -5.9210      1.00000
     13      -5.9166      1.00000
     14      -5.8514      1.00000
     15      -5.7797      1.00000
     16      -5.7651      1.00000
     17      -5.6827      1.00000
     18      -4.6737      1.00000
     19      -4.5528      1.00000
     20      -4.1386      1.00000
     21      -4.0046      1.00000
     22      -3.9718      1.00000
     23      -3.9131      1.00000
     24      -3.7679      1.00000
     25      -3.6418      1.00000
     26      -3.6408      1.00000
     27      -3.5205      1.00000
     28      -3.3273      1.00000
     29      -3.3223      1.00000
     30      -3.2003      1.00000
     31      -3.1984      1.00000
     32      -2.9867      1.00000
     33      -2.9324      1.00000
     34      -2.8640      1.00000
     35      -2.8537      1.00000
     36      -2.4289      1.00000
     37      -2.2661      1.00000
     38      -2.2278      1.00000
     39      -1.9252      1.00000
     40      -1.5546      1.00000
     41      -1.4519      1.00000
     42      -1.4174      1.00000
     43      -1.4030      1.00000
     44      -1.3679      1.00000
     45      -1.3468      1.00000
     46      -1.3069      1.00000
     47      -0.9363      1.00000
     48      -0.7744      1.00000
     49      -0.6894      1.00000
     50      -0.6271      1.00000
     51      -0.3775      1.00000
     52      -0.3409      1.00000
     53      -0.2674      1.00000
     54      -0.2091      1.00000
     55      -0.2025      1.00000
     56      -0.1206      1.00000
     57      -0.1073      1.00000
     58       0.0347      0.79702
     59       0.0651      0.48857
     60       0.0677      0.45961
     61       0.2076      0.00002
     62       0.2536      0.00000
     63       0.2577      0.00000
     64       0.3805      0.00000
     65       0.3812      0.00000
     66       0.3816      0.00000
     67       0.4686      0.00000
     68       0.9763      0.00000
     69       1.1388      0.00000
     70       1.2729      0.00000
     71       1.6133      0.00000
     72       2.7119      0.00000
     73       2.7414      0.00000
     74       2.7730      0.00000
     75       2.7825      0.00000
     76       2.8116      0.00000
     77       2.8488      0.00000
     78       5.3038      0.00000
     79       5.6796      0.00000
     80       5.8533      0.00000
     81       5.8701      0.00000
     82       5.9396      0.00000
     83       6.0654      0.00000
     84       6.0959      0.00000
     85       6.4289      0.00000
     86       6.5504      0.00000
     87       6.8008      0.00000
     88       6.8553      0.00000
     89       7.7589      0.00000
     90       8.0514      0.00000
     91       8.5900      0.00000
     92       9.1839      0.00000
     93       9.4345      0.00000
     94       9.8426      0.00000
     95      10.1621      0.00000
     96      10.6221      0.00000
     97      10.8060      0.00000
     98      10.9565      0.00000
     99      11.0338      0.00000
    100      11.0420      0.00000
    101      11.0956      0.00000
    102      11.1497      0.00000
    103      11.2935      0.00000
    104      11.5807      0.00000
    105      12.0186      0.00000
    106      12.1097      0.00000
    107      12.1806      0.00000
    108      12.3300      0.00000
    109      12.5032      0.00000
    110      12.5722      0.00000
    111      12.6674      0.00000
    112      12.8218      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8444      1.00000
      2      -7.4272      1.00000
      3      -7.3283      1.00000
      4      -6.6922      1.00000
      5      -6.0897      1.00000
      6      -6.0262      1.00000
      7      -5.7231      1.00000
      8      -5.6576      1.00000
      9      -5.5399      1.00000
     10      -5.5281      1.00000
     11      -5.3753      1.00000
     12      -5.3409      1.00000
     13      -5.0565      1.00000
     14      -5.0190      1.00000
     15      -4.8155      1.00000
     16      -4.7205      1.00000
     17      -4.6505      1.00000
     18      -4.6312      1.00000
     19      -4.4094      1.00000
     20      -4.3095      1.00000
     21      -4.2314      1.00000
     22      -4.1894      1.00000
     23      -4.1573      1.00000
     24      -4.1148      1.00000
     25      -3.9565      1.00000
     26      -3.7163      1.00000
     27      -3.6333      1.00000
     28      -3.5941      1.00000
     29      -3.5115      1.00000
     30      -3.3796      1.00000
     31      -3.3393      1.00000
     32      -3.3096      1.00000
     33      -3.1905      1.00000
     34      -3.0594      1.00000
     35      -3.0335      1.00000
     36      -2.9784      1.00000
     37      -2.9535      1.00000
     38      -2.9230      1.00000
     39      -2.8394      1.00000
     40      -2.6628      1.00000
     41      -2.6381      1.00000
     42      -2.5395      1.00000
     43      -2.4241      1.00000
     44      -2.1884      1.00000
     45      -2.1665      1.00000
     46      -2.0864      1.00000
     47      -1.8569      1.00000
     48      -1.8436      1.00000
     49      -1.7629      1.00000
     50      -1.7415      1.00000
     51      -1.6405      1.00000
     52      -1.5943      1.00000
     53      -1.5584      1.00000
     54      -1.4689      1.00000
     55      -1.4449      1.00000
     56      -1.3022      1.00000
     57      -0.9263      1.00000
     58      -0.8856      1.00000
     59      -0.8353      1.00000
     60      -0.7406      1.00000
     61      -0.5461      1.00000
     62      -0.4744      1.00000
     63      -0.2175      1.00000
     64      -0.1360      1.00000
     65      -0.0471      0.99917
     66       0.0362      0.78499
     67       0.1089      0.10253
     68       0.4722      0.00000
     69       1.4990      0.00000
     70       2.0347      0.00000
     71       2.1216      0.00000
     72       2.1793      0.00000
     73       3.0092      0.00000
     74       3.0154      0.00000
     75       4.5363      0.00000
     76       4.6858      0.00000
     77       4.8172      0.00000
     78       5.4548      0.00000
     79       6.4081      0.00000
     80       6.8732      0.00000
     81       7.3128      0.00000
     82       7.4000      0.00000
     83       7.4796      0.00000
     84       7.6344      0.00000
     85       7.8842      0.00000
     86       7.9900      0.00000
     87       8.0059      0.00000
     88       8.0374      0.00000
     89       8.2917      0.00000
     90       8.6017      0.00000
     91       9.2091      0.00000
     92       9.4615      0.00000
     93       9.4975      0.00000
     94       9.6795      0.00000
     95       9.7431      0.00000
     96       9.9169      0.00000
     97      10.0561      0.00000
     98      10.1259      0.00000
     99      10.5330      0.00000
    100      10.6659      0.00000
    101      11.0627      0.00000
    102      11.1955      0.00000
    103      11.4707      0.00000
    104      11.5736      0.00000
    105      11.9164      0.00000
    106      12.1348      0.00000
    107      12.2842      0.00000
    108      12.5535      0.00000
    109      12.6279      0.00000
    110      12.7546      0.00000
    111      12.8116      0.00000
    112      12.8742      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8444      1.00000
      2      -7.4242      1.00000
      3      -7.3341      1.00000
      4      -6.6761      1.00000
      5      -6.0786      1.00000
      6      -6.0603      1.00000
      7      -5.6913      1.00000
      8      -5.6250      1.00000
      9      -5.5327      1.00000
     10      -5.5153      1.00000
     11      -5.3792      1.00000
     12      -5.3297      1.00000
     13      -5.0670      1.00000
     14      -5.0190      1.00000
     15      -4.9184      1.00000
     16      -4.7451      1.00000
     17      -4.6535      1.00000
     18      -4.6155      1.00000
     19      -4.4419      1.00000
     20      -4.3275      1.00000
     21      -4.2189      1.00000
     22      -4.1833      1.00000
     23      -4.1411      1.00000
     24      -4.1029      1.00000
     25      -3.8696      1.00000
     26      -3.7287      1.00000
     27      -3.6272      1.00000
     28      -3.6017      1.00000
     29      -3.5018      1.00000
     30      -3.3784      1.00000
     31      -3.3633      1.00000
     32      -3.3176      1.00000
     33      -3.1977      1.00000
     34      -3.0605      1.00000
     35      -3.0223      1.00000
     36      -2.9910      1.00000
     37      -2.9512      1.00000
     38      -2.9125      1.00000
     39      -2.8149      1.00000
     40      -2.6750      1.00000
     41      -2.6305      1.00000
     42      -2.5361      1.00000
     43      -2.5150      1.00000
     44      -2.1869      1.00000
     45      -2.1675      1.00000
     46      -2.0665      1.00000
     47      -1.8632      1.00000
     48      -1.8442      1.00000
     49      -1.7526      1.00000
     50      -1.7402      1.00000
     51      -1.6410      1.00000
     52      -1.6028      1.00000
     53      -1.5333      1.00000
     54      -1.4707      1.00000
     55      -1.4685      1.00000
     56      -1.2996      1.00000
     57      -0.9232      1.00000
     58      -0.8709      1.00000
     59      -0.8287      1.00000
     60      -0.7475      1.00000
     61      -0.5349      1.00000
     62      -0.4641      1.00000
     63      -0.2282      1.00000
     64      -0.1460      1.00000
     65      -0.0544      0.99960
     66       0.0261      0.85848
     67       0.1277      0.03597
     68       0.4903      0.00000
     69       1.5040      0.00000
     70       2.0360      0.00000
     71       2.1216      0.00000
     72       2.1843      0.00000
     73       3.0063      0.00000
     74       3.0142      0.00000
     75       4.5116      0.00000
     76       4.7131      0.00000
     77       4.8140      0.00000
     78       5.4754      0.00000
     79       6.4192      0.00000
     80       6.8683      0.00000
     81       7.3140      0.00000
     82       7.4404      0.00000
     83       7.4978      0.00000
     84       7.6375      0.00000
     85       7.8777      0.00000
     86       7.9829      0.00000
     87       7.9997      0.00000
     88       8.0473      0.00000
     89       8.3038      0.00000
     90       8.5490      0.00000
     91       9.1370      0.00000
     92       9.4253      0.00000
     93       9.5527      0.00000
     94       9.6779      0.00000
     95       9.7472      0.00000
     96       9.9400      0.00000
     97      10.0449      0.00000
     98      10.0733      0.00000
     99      10.5047      0.00000
    100      10.6654      0.00000
    101      11.0745      0.00000
    102      11.1808      0.00000
    103      11.3951      0.00000
    104      11.6431      0.00000
    105      11.9479      0.00000
    106      12.1737      0.00000
    107      12.3339      0.00000
    108      12.5277      0.00000
    109      12.7277      0.00000
    110      12.7545      0.00000
    111      12.7944      0.00000
    112      12.8583      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8446      1.00000
      2      -7.4254      1.00000
      3      -7.3270      1.00000
      4      -6.6749      1.00000
      5      -6.0963      1.00000
      6      -6.0555      1.00000
      7      -5.7053      1.00000
      8      -5.6446      1.00000
      9      -5.5379      1.00000
     10      -5.5165      1.00000
     11      -5.3885      1.00000
     12      -5.3039      1.00000
     13      -5.0587      1.00000
     14      -5.0148      1.00000
     15      -4.8616      1.00000
     16      -4.7480      1.00000
     17      -4.6578      1.00000
     18      -4.6074      1.00000
     19      -4.4337      1.00000
     20      -4.2839      1.00000
     21      -4.2406      1.00000
     22      -4.1830      1.00000
     23      -4.1350      1.00000
     24      -4.0404      1.00000
     25      -3.9617      1.00000
     26      -3.7999      1.00000
     27      -3.6156      1.00000
     28      -3.5782      1.00000
     29      -3.4866      1.00000
     30      -3.3784      1.00000
     31      -3.3518      1.00000
     32      -3.3117      1.00000
     33      -3.1873      1.00000
     34      -3.0555      1.00000
     35      -3.0312      1.00000
     36      -3.0033      1.00000
     37      -2.9524      1.00000
     38      -2.9219      1.00000
     39      -2.8084      1.00000
     40      -2.6781      1.00000
     41      -2.6547      1.00000
     42      -2.5617      1.00000
     43      -2.5330      1.00000
     44      -2.2229      1.00000
     45      -2.1764      1.00000
     46      -2.1520      1.00000
     47      -1.8603      1.00000
     48      -1.8288      1.00000
     49      -1.7644      1.00000
     50      -1.7403      1.00000
     51      -1.6345      1.00000
     52      -1.5958      1.00000
     53      -1.4716      1.00000
     54      -1.4667      1.00000
     55      -1.4249      1.00000
     56      -1.0638      1.00000
     57      -1.0470      1.00000
     58      -0.9063      1.00000
     59      -0.8533      1.00000
     60      -0.8239      1.00000
     61      -0.5137      1.00000
     62      -0.3738      1.00000
     63      -0.2227      1.00000
     64      -0.1837      1.00000
     65      -0.0530      0.99954
     66       0.0432      0.72269
     67       0.1220      0.05069
     68       0.4778      0.00000
     69       1.5431      0.00000
     70       2.0262      0.00000
     71       2.1128      0.00000
     72       2.1354      0.00000
     73       2.9752      0.00000
     74       3.0245      0.00000
     75       4.5146      0.00000
     76       4.6378      0.00000
     77       4.8183      0.00000
     78       5.4431      0.00000
     79       6.4796      0.00000
     80       6.7835      0.00000
     81       7.4243      0.00000
     82       7.4641      0.00000
     83       7.4835      0.00000
     84       7.4978      0.00000
     85       7.8440      0.00000
     86       7.9815      0.00000
     87       8.0074      0.00000
     88       8.0484      0.00000
     89       8.3045      0.00000
     90       8.6860      0.00000
     91       9.2046      0.00000
     92       9.3911      0.00000
     93       9.5682      0.00000
     94       9.7501      0.00000
     95       9.7928      0.00000
     96       9.8864      0.00000
     97      10.0243      0.00000
     98      10.2596      0.00000
     99      10.5339      0.00000
    100      10.7156      0.00000
    101      11.1437      0.00000
    102      11.2781      0.00000
    103      11.4534      0.00000
    104      11.7084      0.00000
    105      11.9141      0.00000
    106      12.1191      0.00000
    107      12.3941      0.00000
    108      12.4697      0.00000
    109      12.6223      0.00000
    110      12.7433      0.00000
    111      12.8506      0.00000
    112      12.8740      0.00000
 Fermi energy:         0.0640893373

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8335      1.00000
      2      -9.1621      1.00000
      3      -7.5824      1.00000
      4      -7.0351      1.00000
      5      -6.7763      1.00000
      6      -6.5127      1.00000
      7      -6.4902      1.00000
      8      -6.4342      1.00000
      9      -6.3280      1.00000
     10      -6.3256      1.00000
     11      -6.2667      1.00000
     12      -5.9029      1.00000
     13      -5.8991      1.00000
     14      -5.8336      1.00000
     15      -5.7230      1.00000
     16      -5.7072      1.00000
     17      -5.6245      1.00000
     18      -4.6503      1.00000
     19      -4.5322      1.00000
     20      -4.1142      1.00000
     21      -3.9538      1.00000
     22      -3.9093      1.00000
     23      -3.8452      1.00000
     24      -3.6921      1.00000
     25      -3.5188      1.00000
     26      -3.5167      1.00000
     27      -3.4592      1.00000
     28      -3.2741      1.00000
     29      -3.2667      1.00000
     30      -3.1744      1.00000
     31      -3.1721      1.00000
     32      -2.9609      1.00000
     33      -2.8655      1.00000
     34      -2.7994      1.00000
     35      -2.7939      1.00000
     36      -2.3927      1.00000
     37      -2.2427      1.00000
     38      -2.2027      1.00000
     39      -1.8560      1.00000
     40      -1.5226      1.00000
     41      -1.4051      1.00000
     42      -1.3478      1.00000
     43      -1.3319      1.00000
     44      -1.3251      1.00000
     45      -1.2873      1.00000
     46      -1.2346      1.00000
     47      -0.8925      1.00000
     48      -0.7434      1.00000
     49      -0.6600      1.00000
     50      -0.5808      1.00000
     51      -0.3089      1.00000
     52      -0.2758      1.00000
     53      -0.2127      1.00000
     54      -0.1608      1.00000
     55      -0.1522      1.00000
     56      -0.0565      0.99968
     57      -0.0416      0.99861
     58       0.1934      0.00013
     59       0.2035      0.00004
     60       0.2095      0.00002
     61       0.2563      0.00000
     62       0.2890      0.00000
     63       0.2934      0.00000
     64       0.4248      0.00000
     65       0.4610      0.00000
     66       0.4648      0.00000
     67       0.4917      0.00000
     68       0.9943      0.00000
     69       1.1463      0.00000
     70       1.2833      0.00000
     71       1.6293      0.00000
     72       2.7444      0.00000
     73       2.7848      0.00000
     74       2.8131      0.00000
     75       2.8240      0.00000
     76       2.8677      0.00000
     77       2.8890      0.00000
     78       5.2603      0.00000
     79       5.6529      0.00000
     80       5.8696      0.00000
     81       5.8987      0.00000
     82       5.9987      0.00000
     83       6.0882      0.00000
     84       6.1212      0.00000
     85       6.4030      0.00000
     86       6.4843      0.00000
     87       6.8401      0.00000
     88       6.9063      0.00000
     89       7.7795      0.00000
     90       7.9589      0.00000
     91       8.5512      0.00000
     92       9.1879      0.00000
     93       9.4467      0.00000
     94       9.8508      0.00000
     95      10.1827      0.00000
     96      10.6391      0.00000
     97      10.8041      0.00000
     98      10.9306      0.00000
     99      11.0263      0.00000
    100      11.0393      0.00000
    101      11.0913      0.00000
    102      11.1412      0.00000
    103      11.2430      0.00000
    104      11.5614      0.00000
    105      11.9734      0.00000
    106      12.0341      0.00000
    107      12.1055      0.00000
    108      12.2261      0.00000
    109      12.4145      0.00000
    110      12.4657      0.00000
    111      12.5450      0.00000
    112      12.7161      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8320      1.00000
      2      -7.4070      1.00000
      3      -7.3057      1.00000
      4      -6.6807      1.00000
      5      -6.0692      1.00000
      6      -6.0014      1.00000
      7      -5.6724      1.00000
      8      -5.5905      1.00000
      9      -5.5019      1.00000
     10      -5.4822      1.00000
     11      -5.3299      1.00000
     12      -5.2942      1.00000
     13      -4.9710      1.00000
     14      -4.9144      1.00000
     15      -4.7615      1.00000
     16      -4.6757      1.00000
     17      -4.6116      1.00000
     18      -4.5929      1.00000
     19      -4.3752      1.00000
     20      -4.2800      1.00000
     21      -4.1593      1.00000
     22      -4.1280      1.00000
     23      -4.0956      1.00000
     24      -4.0625      1.00000
     25      -3.8905      1.00000
     26      -3.6631      1.00000
     27      -3.6012      1.00000
     28      -3.5455      1.00000
     29      -3.4727      1.00000
     30      -3.3301      1.00000
     31      -3.3103      1.00000
     32      -3.2574      1.00000
     33      -3.1639      1.00000
     34      -3.0179      1.00000
     35      -2.9984      1.00000
     36      -2.9356      1.00000
     37      -2.9169      1.00000
     38      -2.8875      1.00000
     39      -2.7913      1.00000
     40      -2.6184      1.00000
     41      -2.5698      1.00000
     42      -2.4597      1.00000
     43      -2.3933      1.00000
     44      -2.1078      1.00000
     45      -2.0586      1.00000
     46      -2.0055      1.00000
     47      -1.8156      1.00000
     48      -1.7972      1.00000
     49      -1.7233      1.00000
     50      -1.6900      1.00000
     51      -1.6016      1.00000
     52      -1.5380      1.00000
     53      -1.5253      1.00000
     54      -1.4177      1.00000
     55      -1.3814      1.00000
     56      -1.2408      1.00000
     57      -0.8683      1.00000
     58      -0.7974      1.00000
     59      -0.7884      1.00000
     60      -0.6808      1.00000
     61      -0.4995      1.00000
     62      -0.4127      1.00000
     63      -0.1638      1.00000
     64      -0.0811      0.99998
     65       0.0245      0.86887
     66       0.1599      0.00336
     67       0.2036      0.00004
     68       0.5253      0.00000
     69       1.5489      0.00000
     70       2.1084      0.00000
     71       2.1866      0.00000
     72       2.2304      0.00000
     73       3.0337      0.00000
     74       3.0518      0.00000
     75       4.5581      0.00000
     76       4.7172      0.00000
     77       4.8553      0.00000
     78       5.4886      0.00000
     79       6.4031      0.00000
     80       6.8384      0.00000
     81       7.2676      0.00000
     82       7.4385      0.00000
     83       7.5131      0.00000
     84       7.6021      0.00000
     85       7.7806      0.00000
     86       7.8610      0.00000
     87       7.9856      0.00000
     88       8.0282      0.00000
     89       8.3098      0.00000
     90       8.6028      0.00000
     91       9.1809      0.00000
     92       9.4335      0.00000
     93       9.4933      0.00000
     94       9.6281      0.00000
     95       9.7263      0.00000
     96       9.8648      0.00000
     97       9.9952      0.00000
     98      10.0809      0.00000
     99      10.5151      0.00000
    100      10.6261      0.00000
    101      10.9149      0.00000
    102      11.0438      0.00000
    103      11.4502      0.00000
    104      11.5503      0.00000
    105      11.8709      0.00000
    106      12.1138      0.00000
    107      12.2581      0.00000
    108      12.5159      0.00000
    109      12.5800      0.00000
    110      12.7004      0.00000
    111      12.7842      0.00000
    112      12.8567      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8320      1.00000
      2      -7.4045      1.00000
      3      -7.3117      1.00000
      4      -6.6648      1.00000
      5      -6.0591      1.00000
      6      -6.0338      1.00000
      7      -5.6376      1.00000
      8      -5.5632      1.00000
      9      -5.4950      1.00000
     10      -5.4698      1.00000
     11      -5.3342      1.00000
     12      -5.2832      1.00000
     13      -4.9877      1.00000
     14      -4.9130      1.00000
     15      -4.8595      1.00000
     16      -4.7024      1.00000
     17      -4.6159      1.00000
     18      -4.5772      1.00000
     19      -4.3889      1.00000
     20      -4.2984      1.00000
     21      -4.1472      1.00000
     22      -4.1240      1.00000
     23      -4.1098      1.00000
     24      -4.0199      1.00000
     25      -3.8088      1.00000
     26      -3.6830      1.00000
     27      -3.6013      1.00000
     28      -3.5470      1.00000
     29      -3.4635      1.00000
     30      -3.3340      1.00000
     31      -3.3245      1.00000
     32      -3.2632      1.00000
     33      -3.1709      1.00000
     34      -3.0192      1.00000
     35      -2.9873      1.00000
     36      -2.9493      1.00000
     37      -2.9143      1.00000
     38      -2.8762      1.00000
     39      -2.7655      1.00000
     40      -2.6299      1.00000
     41      -2.5679      1.00000
     42      -2.4831      1.00000
     43      -2.4573      1.00000
     44      -2.0991      1.00000
     45      -2.0561      1.00000
     46      -1.9918      1.00000
     47      -1.8177      1.00000
     48      -1.7990      1.00000
     49      -1.7255      1.00000
     50      -1.6773      1.00000
     51      -1.6029      1.00000
     52      -1.5486      1.00000
     53      -1.4983      1.00000
     54      -1.4207      1.00000
     55      -1.4024      1.00000
     56      -1.2381      1.00000
     57      -0.8656      1.00000
     58      -0.7836      1.00000
     59      -0.7807      1.00000
     60      -0.6882      1.00000
     61      -0.4874      1.00000
     62      -0.4023      1.00000
     63      -0.1770      1.00000
     64      -0.0890      0.99999
     65       0.0151      0.91694
     66       0.1529      0.00600
     67       0.2159      0.00001
     68       0.5443      0.00000
     69       1.5550      0.00000
     70       2.1100      0.00000
     71       2.1831      0.00000
     72       2.2363      0.00000
     73       3.0283      0.00000
     74       3.0523      0.00000
     75       4.5347      0.00000
     76       4.7452      0.00000
     77       4.8506      0.00000
     78       5.5067      0.00000
     79       6.4162      0.00000
     80       6.8326      0.00000
     81       7.2757      0.00000
     82       7.4757      0.00000
     83       7.5318      0.00000
     84       7.5978      0.00000
     85       7.7677      0.00000
     86       7.8882      0.00000
     87       7.9830      0.00000
     88       8.0055      0.00000
     89       8.3248      0.00000
     90       8.5529      0.00000
     91       9.1260      0.00000
     92       9.3920      0.00000
     93       9.5342      0.00000
     94       9.6438      0.00000
     95       9.7061      0.00000
     96       9.8896      0.00000
     97       9.9983      0.00000
     98      10.0224      0.00000
     99      10.4819      0.00000
    100      10.6358      0.00000
    101      10.9372      0.00000
    102      11.0182      0.00000
    103      11.3506      0.00000
    104      11.6182      0.00000
    105      11.9287      0.00000
    106      12.1540      0.00000
    107      12.3014      0.00000
    108      12.4899      0.00000
    109      12.6730      0.00000
    110      12.7060      0.00000
    111      12.7518      0.00000
    112      12.8572      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8322      1.00000
      2      -7.4056      1.00000
      3      -7.3050      1.00000
      4      -6.6633      1.00000
      5      -6.0779      1.00000
      6      -6.0301      1.00000
      7      -5.6551      1.00000
      8      -5.5816      1.00000
      9      -5.4977      1.00000
     10      -5.4725      1.00000
     11      -5.3439      1.00000
     12      -5.2569      1.00000
     13      -4.9724      1.00000
     14      -4.9099      1.00000
     15      -4.8063      1.00000
     16      -4.7060      1.00000
     17      -4.6170      1.00000
     18      -4.5696      1.00000
     19      -4.3922      1.00000
     20      -4.2309      1.00000
     21      -4.1857      1.00000
     22      -4.1161      1.00000
     23      -4.0982      1.00000
     24      -3.9717      1.00000
     25      -3.9107      1.00000
     26      -3.7426      1.00000
     27      -3.5860      1.00000
     28      -3.5217      1.00000
     29      -3.4532      1.00000
     30      -3.3262      1.00000
     31      -3.3232      1.00000
     32      -3.2578      1.00000
     33      -3.1611      1.00000
     34      -3.0129      1.00000
     35      -2.9926      1.00000
     36      -2.9609      1.00000
     37      -2.9155      1.00000
     38      -2.8866      1.00000
     39      -2.7593      1.00000
     40      -2.6408      1.00000
     41      -2.6064      1.00000
     42      -2.5139      1.00000
     43      -2.4537      1.00000
     44      -2.1645      1.00000
     45      -2.0731      1.00000
     46      -2.0267      1.00000
     47      -1.8078      1.00000
     48      -1.7950      1.00000
     49      -1.7153      1.00000
     50      -1.6951      1.00000
     51      -1.5977      1.00000
     52      -1.5393      1.00000
     53      -1.4155      1.00000
     54      -1.4125      1.00000
     55      -1.3842      1.00000
     56      -1.0004      1.00000
     57      -0.9853      1.00000
     58      -0.8414      1.00000
     59      -0.7758      1.00000
     60      -0.7732      1.00000
     61      -0.4607      1.00000
     62      -0.3248      1.00000
     63      -0.1683      1.00000
     64      -0.1247      1.00000
     65       0.0179      0.90447
     66       0.1613      0.00299
     67       0.2132      0.00001
     68       0.5312      0.00000
     69       1.5926      0.00000
     70       2.0879      0.00000
     71       2.1755      0.00000
     72       2.1950      0.00000
     73       2.9969      0.00000
     74       3.0622      0.00000
     75       4.5418      0.00000
     76       4.6611      0.00000
     77       4.8565      0.00000
     78       5.4781      0.00000
     79       6.4757      0.00000
     80       6.7556      0.00000
     81       7.4064      0.00000
     82       7.4421      0.00000
     83       7.4908      0.00000
     84       7.5206      0.00000
     85       7.7141      0.00000
     86       7.8804      0.00000
     87       7.9965      0.00000
     88       8.0304      0.00000
     89       8.3250      0.00000
     90       8.6915      0.00000
     91       9.1596      0.00000
     92       9.3712      0.00000
     93       9.5595      0.00000
     94       9.6966      0.00000
     95       9.7804      0.00000
     96       9.7982      0.00000
     97       9.9810      0.00000
     98      10.2282      0.00000
     99      10.4970      0.00000
    100      10.6910      0.00000
    101      10.9716      0.00000
    102      11.1275      0.00000
    103      11.4504      0.00000
    104      11.6864      0.00000
    105      11.8776      0.00000
    106      12.0935      0.00000
    107      12.3822      0.00000
    108      12.4154      0.00000
    109      12.5973      0.00000
    110      12.6844      0.00000
    111      12.8098      0.00000
    112      12.8730      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.004  -6.620   0.003
 -0.003   0.003  -6.504   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.693  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.006  -0.001  -6.872   0.004  -0.003
  0.004  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.692
 -0.006  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.005   0.001  -0.005   0.001  -6.772   0.005   0.001
  0.005  -6.503   0.003  -0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005  -0.000   0.005  -6.502   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.772   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003  -0.000  -0.012   0.005  -6.692   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005  -0.000   0.005  -6.604   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.551   0.016  -0.064  -0.183  -0.006  -1.717  -0.011   0.043   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.016   4.615   0.070  -0.055  -0.213  -0.008  -2.683  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.467   0.127  -0.035   0.046  -0.046  -2.924  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.575   0.011   0.021   0.037  -0.081  -2.656  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.035   0.011   2.551   0.004   0.028   0.023  -0.008  -1.717  -0.001  -0.000  -0.058  -0.001   0.001   0.003
 -1.717  -0.008   0.046   0.021   0.004   2.476   0.006  -0.031   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.683  -0.046   0.037   0.028   0.006   2.638   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.043  -0.044  -2.924  -0.081   0.023  -0.031   0.029   3.160   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.082  -2.656  -0.008   0.108  -0.025   0.053   2.619   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.024  -0.005  -1.717  -0.003   0.093  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.833  -0.027   0.001   2.418  -0.504   0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.021  -0.000  -0.000   0.004   0.083   0.008  -0.000  -0.504   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.058  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.001   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.189   0.027   0.120   0.031   0.063  -0.120  -0.017  -0.074  -0.019  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.005   0.035   0.009  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.120   0.005   0.191  -0.007   0.082  -0.081  -0.003  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.007   0.093   0.025  -0.020  -0.022   0.004  -0.054  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.009   0.082   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.003   0.000
 -0.120  -0.018  -0.081  -0.020  -0.043   0.070   0.011   0.048   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.050   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.054  -0.015   0.011   0.014  -0.003   0.027   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.055  -0.017  -0.070   0.029   0.003   0.033   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.185        -0.088
    CHARGE:  cpu time      0.4211: real time      0.4213
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7378: real time      2.7382
    STRESS:  cpu time      4.4765: real time      4.4775
    FORCOR:  cpu time      0.0705: real time      0.0705
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1163: real time      0.1163
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35567.34332 35487.57002-42234.30399     0.03405    -0.22972    24.47377
  Hartree 37569.88848 37554.74798-36828.64553     0.13004     0.04240     3.79049
  E(xc)    -562.80311  -563.17670  -568.85368     0.00337    -0.01065     0.12078
  Local  -75350.17822-75279.31774 76732.36290    -0.33062    -0.07171   -21.65293
  n-local    19.38356    19.56027    19.34533     0.04845     0.00032    -0.25739
  augment   623.14939   624.83359   665.82765    -0.07224     0.09346    -0.48617
  Kinetic  1842.88955  1865.93488  1953.10619     0.19521     0.21936    -6.06539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.20436   -18.72504     9.96154     0.00825     0.04347    -0.07685
  in kB     -56.32021   -54.91451    29.21399     0.02419     0.12747    -0.22537
  external pressure =      -27.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.622E-01 0.220E-01 0.187E+04   -.104E+00 -.428E-01 -.187E+04   0.263E-01 0.158E-01 -.118E+01   0.188E-02 0.921E-03 0.270E-02
   -.458E-01 -.192E-01 0.187E+04   0.103E+00 -.360E-01 -.187E+04   -.309E-01 0.336E-01 -.118E+01   -.196E-02 0.125E-02 0.179E-02
   -.301E-01 -.435E-01 0.187E+04   0.561E-02 0.992E-01 -.187E+04   0.155E-01 -.329E-01 -.125E+01   0.265E-03 -.220E-02 0.214E-02
   0.510E-01 0.649E-02 0.187E+04   -.653E-02 -.198E-01 -.187E+04   -.222E-01 0.930E-02 -.232E+01   -.244E-03 0.944E-05 0.796E-04
   0.401E+00 0.169E+01 0.117E+03   -.412E+00 -.208E+01 -.116E+03   -.157E-02 0.393E+00 0.923E+00   -.106E-02 0.493E-03 0.617E-02
   -.619E-01 -.443E+00 0.117E+03   0.773E-01 0.424E+00 -.117E+03   -.185E-01 0.356E-01 0.991E+00   0.111E-02 0.117E-03 0.649E-02
   -.164E+01 -.851E+00 0.117E+03   0.197E+01 0.107E+01 -.117E+03   -.335E+00 -.228E+00 0.792E+00   -.586E-03 0.200E-03 0.614E-02
   0.203E+01 -.583E+00 0.117E+03   -.232E+01 0.758E+00 -.117E+03   0.277E+00 -.188E+00 0.904E+00   0.266E-03 -.752E-03 0.515E-02
   -.683E+00 0.589E+00 -.148E+04   0.863E+00 -.582E+00 0.148E+04   -.167E+00 -.237E-02 -.233E+01   0.941E-02 0.153E-02 0.989E-02
   -.159E+01 -.138E+01 -.160E+04   0.143E+01 0.130E+01 0.160E+04   0.152E+00 0.815E-01 0.644E+00   0.121E-01 0.901E-03 0.344E-02
   -.149E+01 0.136E+00 -.160E+04   0.137E+01 -.120E+00 0.160E+04   0.101E+00 -.385E-02 0.102E+01   0.457E-02 0.211E-02 0.138E-02
   0.133E+01 0.122E+01 -.161E+04   -.130E+01 -.110E+01 0.161E+04   -.391E-01 -.116E+00 0.100E+01   0.296E-03 -.975E-02 0.114E-02
   0.467E+02 -.106E+01 -.139E+04   -.854E+02 0.184E+01 0.140E+04   0.387E+02 -.779E+00 -.116E+02   0.130E-01 0.169E-02 -.277E-02
   -.763E+02 0.136E+01 -.248E+03   0.837E+02 -.150E+01 0.251E+03   -.755E+01 0.137E+00 -.275E+01   -.607E-03 0.128E-03 -.853E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.648E+00 0.163E+02   -.142E-13 -.178E-14 -.114E-11   0.311E+02 -.644E+00 -.163E+02   0.385E-01 -.334E-02 0.429E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013341     -0.004083     -0.946669
      4.15779      0.80017      8.00000         0.024109     -0.020287     -0.928503
      2.77186      3.20067      8.00000        -0.008630      0.020593     -0.994542
      5.54372      3.20067      8.00000         0.022075     -0.004010     -1.574330
      5.54372      1.60033     10.26321        -0.013578      0.003207      1.158399
      2.77186      1.60033     10.26321        -0.001942      0.016669      0.986357
      6.92965      4.00083     10.26321        -0.002337     -0.007922      1.152866
      4.15779      4.00083     10.26321        -0.013539     -0.014538      1.118341
      5.52469      0.00463     12.73258         0.022046      0.006303     -0.020645
      2.75203      0.00332     12.65984         0.010061     -0.002658      0.007369
      6.91000      2.40604     12.66311        -0.008225      0.013692      0.007681
      4.14138      2.40686     12.66644        -0.010816     -0.007103      0.007506
      5.44949      0.01264     14.71713         0.092580     -0.000296      0.079376
      3.60850      4.79666     15.03022        -0.098461      0.000434     -0.053207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000652      0.000029      0.001041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26686881 eV

  energy  without entropy=      -80.24144607  energy(sigma->0) =      -80.25415744
 d Force =-0.5424079E-04[-0.212E-03, 0.104E-03]  d Energy =-0.7054455E-04 0.163E-04
 d Force = 0.1221920E+01[ 0.122E+01, 0.122E+01]  d Ewald  = 0.1221924E+01-0.339E-05
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0411: real time      3.0414


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2964: real time      0.2964
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3346: real time      0.3347
     LOOP+:  cpu time     54.3662: real time     54.3794


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1125
    SETDIJ:  cpu time      2.9189: real time      2.9193
     EDDAV:  cpu time      2.2753: real time      2.2758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3332
    MIXING:  cpu time      0.1017: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time      5.7422: real time      5.7433

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.8181771E-04  (-0.1171943E-01)
 number of electron     127.0000012 magnetization       1.1504971
 augmentation part       37.9330863 magnetization       0.5976317

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038133 electrons x Angstroem
 Tr[quadrupol]      -637.635983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000241 eV
 added-field ion interaction         -0.475501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64172E-02    rms(broyden)= 0.63982E-02
  rms(prec ) = 0.65605E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64692457
  Ewald energy   TEWEN  =     28821.44341367
  -Hartree energ DENC   =    -38296.84005672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00357224
  PAW double counting   =     11051.74190393   -10745.55551938
  entropy T*S    EENTRO =        -0.02539737
  eigenvalues    EBANDS =      -442.89960122
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26678746 eV

  energy without entropy =      -80.24139009  energy(sigma->0) =      -80.25408878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1151: real time      0.1153
    SETDIJ:  cpu time      2.9048: real time      2.9053
     EDDAV:  cpu time      2.3805: real time      2.3808
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3360: real time      0.3360
    MIXING:  cpu time      0.1035: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      5.8407: real time      5.8419

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1764707E-03  (-0.1790242E-03)
 number of electron     127.0000012 magnetization       1.1504342
 augmentation part       37.9332402 magnetization       0.5980096

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037748 electrons x Angstroem
 Tr[quadrupol]      -637.636036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000236 eV
 added-field ion interaction         -0.470704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43430E-02    rms(broyden)= 0.43411E-02
  rms(prec ) = 0.47462E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8711
  0.8711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65172681
  Ewald energy   TEWEN  =     28821.44341367
  -Hartree energ DENC   =    -38296.84009646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00347829
  PAW double counting   =     11051.92927463   -10745.74462493
  entropy T*S    EENTRO =        -0.02543913
  eigenvalues    EBANDS =      -442.90266963
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26696393 eV

  energy without entropy =      -80.24152480  energy(sigma->0) =      -80.25424436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.9043: real time      2.9046
     EDDAV:  cpu time      2.3738: real time      2.3744
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3329
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.8278: real time      5.8289

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.3764976E-04  (-0.1003530E-04)
 number of electron     127.0000012 magnetization       1.1504521
 augmentation part       37.9328345 magnetization       0.5972386

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039444 electrons x Angstroem
 Tr[quadrupol]      -637.635515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000258 eV
 added-field ion interaction         -0.491853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56813E-02    rms(broyden)= 0.56811E-02
  rms(prec ) = 0.78150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  1.1422  0.2848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63055606
  Ewald energy   TEWEN  =     28821.44341367
  -Hartree energ DENC   =    -38296.85979923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00416385
  PAW double counting   =     11052.05475378   -10745.87033888
  entropy T*S    EENTRO =        -0.02531793
  eigenvalues    EBANDS =      -442.86240573
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26700158 eV

  energy without entropy =      -80.24168365  energy(sigma->0) =      -80.25434261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.9009: real time      2.9014
     EDDAV:  cpu time      2.3459: real time      2.3469
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3527: real time      0.3527
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.8147: real time      5.8163

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3493511E-04  (-0.8517311E-05)
 number of electron     127.0000012 magnetization       1.1505009
 augmentation part       37.9332380 magnetization       0.5977520

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037601 electrons x Angstroem
 Tr[quadrupol]      -637.635879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000234 eV
 added-field ion interaction         -0.468868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31203E-02    rms(broyden)= 0.31202E-02
  rms(prec ) = 0.38588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  1.6754  0.6119  0.1834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65356487
  Ewald energy   TEWEN  =     28821.44341367
  -Hartree energ DENC   =    -38296.84878639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00408757
  PAW double counting   =     11052.10399149   -10745.91991172
  entropy T*S    EENTRO =        -0.02545804
  eigenvalues    EBANDS =      -442.89584092
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26696664 eV

  energy without entropy =      -80.24150860  energy(sigma->0) =      -80.25423762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1197: real time      0.1198
    SETDIJ:  cpu time      2.9015: real time      2.9021
     EDDAV:  cpu time      2.3740: real time      2.3743
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3344: real time      0.3346
    MIXING:  cpu time      0.1054: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.8359: real time      5.8370

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2805391E-06  (-0.2879919E-05)
 number of electron     127.0000012 magnetization       1.1504209
 augmentation part       37.9328158 magnetization       0.5983346

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038104 electrons x Angstroem
 Tr[quadrupol]      -637.637327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000240 eV
 added-field ion interaction         -0.475140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24789E-02    rms(broyden)= 0.24789E-02
  rms(prec ) = 0.26187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9353
  2.3091  0.8978  0.3504  0.1837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64728578
  Ewald energy   TEWEN  =     28821.44341367
  -Hartree energ DENC   =    -38296.89403383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00364607
  PAW double counting   =     11052.23346988   -10746.04936370
  entropy T*S    EENTRO =        -0.02538718
  eigenvalues    EBANDS =      -442.84397045
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26696693 eV

  energy without entropy =      -80.24157975  energy(sigma->0) =      -80.25427334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1121
    SETDIJ:  cpu time      2.9050: real time      2.9056
     EDDAV:  cpu time      2.3966: real time      2.3969
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4144: real time      5.4154

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.6246191E-06  (-0.9305501E-06)
 number of electron     127.0000012 magnetization       1.1504209
 augmentation part       37.9328158 magnetization       0.5983346

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038186 electrons x Angstroem
 Tr[quadrupol]      -637.636748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000241 eV
 added-field ion interaction         -0.476168 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64625759
  Ewald energy   TEWEN  =     28821.44341367
  -Hartree energ DENC   =    -38296.87945902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00354252
  PAW double counting   =     11052.24901169   -10746.06507874
  entropy T*S    EENTRO =        -0.02541956
  eigenvalues    EBANDS =      -442.85720727
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26696630 eV

  energy without entropy =      -80.24154674  energy(sigma->0) =      -80.25425652


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7408       2 -73.7489       3 -73.7486       4 -73.7724       5 -74.1254
       6 -73.9466       7 -74.1239       8 -74.1185       9 -74.6396      10 -73.6378
      11 -73.6364      12 -73.6250      13 -75.2096      14 -38.9616
 
 
 
 E-fermi :   0.0645     XC(G=0):  -5.6253     alpha+bet : -5.6949

 val. band max:        0.0433089004   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0655419381   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0222330377
 Fermi energy:         0.0644989426

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8523      1.00000
      2      -9.1786      1.00000
      3      -7.5898      1.00000
      4      -7.0797      1.00000
      5      -6.8114      1.00000
      6      -6.5957      1.00000
      7      -6.5804      1.00000
      8      -6.5012      1.00000
      9      -6.3608      1.00000
     10      -6.3580      1.00000
     11      -6.3038      1.00000
     12      -5.9205      1.00000
     13      -5.9162      1.00000
     14      -5.8512      1.00000
     15      -5.7797      1.00000
     16      -5.7651      1.00000
     17      -5.6828      1.00000
     18      -4.6718      1.00000
     19      -4.5520      1.00000
     20      -4.1384      1.00000
     21      -4.0049      1.00000
     22      -3.9715      1.00000
     23      -3.9119      1.00000
     24      -3.7676      1.00000
     25      -3.6415      1.00000
     26      -3.6406      1.00000
     27      -3.5211      1.00000
     28      -3.3271      1.00000
     29      -3.3222      1.00000
     30      -3.2000      1.00000
     31      -3.1981      1.00000
     32      -2.9867      1.00000
     33      -2.9325      1.00000
     34      -2.8642      1.00000
     35      -2.8539      1.00000
     36      -2.4287      1.00000
     37      -2.2663      1.00000
     38      -2.2277      1.00000
     39      -1.9242      1.00000
     40      -1.5545      1.00000
     41      -1.4516      1.00000
     42      -1.4168      1.00000
     43      -1.4035      1.00000
     44      -1.3671      1.00000
     45      -1.3467      1.00000
     46      -1.3076      1.00000
     47      -0.9366      1.00000
     48      -0.7744      1.00000
     49      -0.6895      1.00000
     50      -0.6265      1.00000
     51      -0.3771      1.00000
     52      -0.3407      1.00000
     53      -0.2667      1.00000
     54      -0.2085      1.00000
     55      -0.2024      1.00000
     56      -0.1197      1.00000
     57      -0.1074      1.00000
     58       0.0351      0.79751
     59       0.0655      0.48823
     60       0.0678      0.46225
     61       0.2075      0.00003
     62       0.2542      0.00000
     63       0.2581      0.00000
     64       0.3808      0.00000
     65       0.3813      0.00000
     66       0.3818      0.00000
     67       0.4689      0.00000
     68       0.9765      0.00000
     69       1.1391      0.00000
     70       1.2729      0.00000
     71       1.6141      0.00000
     72       2.7130      0.00000
     73       2.7421      0.00000
     74       2.7736      0.00000
     75       2.7825      0.00000
     76       2.8118      0.00000
     77       2.8490      0.00000
     78       5.2666      0.00000
     79       5.6566      0.00000
     80       5.8471      0.00000
     81       5.8706      0.00000
     82       5.9392      0.00000
     83       6.0626      0.00000
     84       6.0965      0.00000
     85       6.4248      0.00000
     86       6.4634      0.00000
     87       6.7962      0.00000
     88       6.8554      0.00000
     89       7.7513      0.00000
     90       7.9787      0.00000
     91       8.5508      0.00000
     92       9.1802      0.00000
     93       9.4349      0.00000
     94       9.8383      0.00000
     95      10.1597      0.00000
     96      10.6194      0.00000
     97      10.7927      0.00000
     98      10.9237      0.00000
     99      11.0246      0.00000
    100      11.0357      0.00000
    101      11.0881      0.00000
    102      11.1398      0.00000
    103      11.2563      0.00000
    104      11.5490      0.00000
    105      11.9830      0.00000
    106      12.0585      0.00000
    107      12.1282      0.00000
    108      12.2539      0.00000
    109      12.4451      0.00000
    110      12.4999      0.00000
    111      12.5841      0.00000
    112      12.7797      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8508      1.00000
      2      -7.4274      1.00000
      3      -7.3281      1.00000
      4      -6.6957      1.00000
      5      -6.0889      1.00000
      6      -6.0264      1.00000
      7      -5.7226      1.00000
      8      -5.6567      1.00000
      9      -5.5396      1.00000
     10      -5.5280      1.00000
     11      -5.3751      1.00000
     12      -5.3410      1.00000
     13      -5.0565      1.00000
     14      -5.0187      1.00000
     15      -4.8158      1.00000
     16      -4.7209      1.00000
     17      -4.6500      1.00000
     18      -4.6312      1.00000
     19      -4.4080      1.00000
     20      -4.3098      1.00000
     21      -4.2316      1.00000
     22      -4.1887      1.00000
     23      -4.1567      1.00000
     24      -4.1146      1.00000
     25      -3.9565      1.00000
     26      -3.7168      1.00000
     27      -3.6322      1.00000
     28      -3.5944      1.00000
     29      -3.5108      1.00000
     30      -3.3792      1.00000
     31      -3.3396      1.00000
     32      -3.3094      1.00000
     33      -3.1910      1.00000
     34      -3.0593      1.00000
     35      -3.0325      1.00000
     36      -2.9789      1.00000
     37      -2.9527      1.00000
     38      -2.9228      1.00000
     39      -2.8386      1.00000
     40      -2.6629      1.00000
     41      -2.6382      1.00000
     42      -2.5390      1.00000
     43      -2.4251      1.00000
     44      -2.1882      1.00000
     45      -2.1666      1.00000
     46      -2.0863      1.00000
     47      -1.8571      1.00000
     48      -1.8435      1.00000
     49      -1.7621      1.00000
     50      -1.7410      1.00000
     51      -1.6401      1.00000
     52      -1.5939      1.00000
     53      -1.5581      1.00000
     54      -1.4688      1.00000
     55      -1.4454      1.00000
     56      -1.3018      1.00000
     57      -0.9253      1.00000
     58      -0.8852      1.00000
     59      -0.8347      1.00000
     60      -0.7405      1.00000
     61      -0.5452      1.00000
     62      -0.4743      1.00000
     63      -0.2175      1.00000
     64      -0.1361      1.00000
     65      -0.0469      0.99918
     66       0.0362      0.78824
     67       0.1100      0.09895
     68       0.4731      0.00000
     69       1.5003      0.00000
     70       2.0352      0.00000
     71       2.1218      0.00000
     72       2.1801      0.00000
     73       3.0096      0.00000
     74       3.0153      0.00000
     75       4.5384      0.00000
     76       4.6867      0.00000
     77       4.8180      0.00000
     78       5.4533      0.00000
     79       6.3929      0.00000
     80       6.8438      0.00000
     81       7.2849      0.00000
     82       7.4017      0.00000
     83       7.4796      0.00000
     84       7.5909      0.00000
     85       7.8124      0.00000
     86       7.9203      0.00000
     87       7.9791      0.00000
     88       8.0089      0.00000
     89       8.2880      0.00000
     90       8.5865      0.00000
     91       9.1826      0.00000
     92       9.4338      0.00000
     93       9.4832      0.00000
     94       9.6401      0.00000
     95       9.7196      0.00000
     96       9.8711      0.00000
     97      10.0023      0.00000
     98      10.0850      0.00000
     99      10.5055      0.00000
    100      10.6412      0.00000
    101      10.9646      0.00000
    102      11.0968      0.00000
    103      11.4502      0.00000
    104      11.5460      0.00000
    105      11.8766      0.00000
    106      12.1084      0.00000
    107      12.2551      0.00000
    108      12.5260      0.00000
    109      12.5836      0.00000
    110      12.7108      0.00000
    111      12.7880      0.00000
    112      12.8518      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8509      1.00000
      2      -7.4245      1.00000
      3      -7.3343      1.00000
      4      -6.6793      1.00000
      5      -6.0780      1.00000
      6      -6.0603      1.00000
      7      -5.6913      1.00000
      8      -5.6254      1.00000
      9      -5.5326      1.00000
     10      -5.5152      1.00000
     11      -5.3795      1.00000
     12      -5.3301      1.00000
     13      -5.0667      1.00000
     14      -5.0189      1.00000
     15      -4.9174      1.00000
     16      -4.7449      1.00000
     17      -4.6527      1.00000
     18      -4.6158      1.00000
     19      -4.4409      1.00000
     20      -4.3273      1.00000
     21      -4.2185      1.00000
     22      -4.1830      1.00000
     23      -4.1416      1.00000
     24      -4.1029      1.00000
     25      -3.8700      1.00000
     26      -3.7268      1.00000
     27      -3.6273      1.00000
     28      -3.6007      1.00000
     29      -3.4991      1.00000
     30      -3.3787      1.00000
     31      -3.3626      1.00000
     32      -3.3169      1.00000
     33      -3.1974      1.00000
     34      -3.0600      1.00000
     35      -3.0229      1.00000
     36      -2.9903      1.00000
     37      -2.9512      1.00000
     38      -2.9128      1.00000
     39      -2.8149      1.00000
     40      -2.6746      1.00000
     41      -2.6304      1.00000
     42      -2.5367      1.00000
     43      -2.5146      1.00000
     44      -2.1868      1.00000
     45      -2.1672      1.00000
     46      -2.0668      1.00000
     47      -1.8622      1.00000
     48      -1.8442      1.00000
     49      -1.7519      1.00000
     50      -1.7400      1.00000
     51      -1.6410      1.00000
     52      -1.6024      1.00000
     53      -1.5331      1.00000
     54      -1.4705      1.00000
     55      -1.4681      1.00000
     56      -1.2996      1.00000
     57      -0.9229      1.00000
     58      -0.8705      1.00000
     59      -0.8288      1.00000
     60      -0.7469      1.00000
     61      -0.5356      1.00000
     62      -0.4637      1.00000
     63      -0.2273      1.00000
     64      -0.1455      1.00000
     65      -0.0537      0.99959
     66       0.0271      0.85523
     67       0.1278      0.03679
     68       0.4891      0.00000
     69       1.5049      0.00000
     70       2.0363      0.00000
     71       2.1219      0.00000
     72       2.1841      0.00000
     73       3.0068      0.00000
     74       3.0144      0.00000
     75       4.5130      0.00000
     76       4.7131      0.00000
     77       4.8148      0.00000
     78       5.4744      0.00000
     79       6.4036      0.00000
     80       6.8394      0.00000
     81       7.2883      0.00000
     82       7.4368      0.00000
     83       7.4976      0.00000
     84       7.5944      0.00000
     85       7.8002      0.00000
     86       7.9463      0.00000
     87       7.9775      0.00000
     88       7.9861      0.00000
     89       8.3025      0.00000
     90       8.5347      0.00000
     91       9.1203      0.00000
     92       9.3966      0.00000
     93       9.5293      0.00000
     94       9.6465      0.00000
     95       9.7134      0.00000
     96       9.8971      0.00000
     97      10.0057      0.00000
     98      10.0267      0.00000
     99      10.4758      0.00000
    100      10.6412      0.00000
    101      10.9746      0.00000
    102      11.0816      0.00000
    103      11.3637      0.00000
    104      11.6126      0.00000
    105      11.9230      0.00000
    106      12.1465      0.00000
    107      12.3059      0.00000
    108      12.4952      0.00000
    109      12.6857      0.00000
    110      12.7143      0.00000
    111      12.7589      0.00000
    112      12.8418      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8511      1.00000
      2      -7.4257      1.00000
      3      -7.3272      1.00000
      4      -6.6785      1.00000
      5      -6.0952      1.00000
      6      -6.0554      1.00000
      7      -5.7052      1.00000
      8      -5.6445      1.00000
      9      -5.5373      1.00000
     10      -5.5164      1.00000
     11      -5.3887      1.00000
     12      -5.3042      1.00000
     13      -5.0585      1.00000
     14      -5.0146      1.00000
     15      -4.8620      1.00000
     16      -4.7478      1.00000
     17      -4.6569      1.00000
     18      -4.6081      1.00000
     19      -4.4321      1.00000
     20      -4.2830      1.00000
     21      -4.2404      1.00000
     22      -4.1829      1.00000
     23      -4.1350      1.00000
     24      -4.0401      1.00000
     25      -3.9616      1.00000
     26      -3.7993      1.00000
     27      -3.6143      1.00000
     28      -3.5777      1.00000
     29      -3.4859      1.00000
     30      -3.3785      1.00000
     31      -3.3514      1.00000
     32      -3.3114      1.00000
     33      -3.1874      1.00000
     34      -3.0553      1.00000
     35      -3.0312      1.00000
     36      -3.0032      1.00000
     37      -2.9523      1.00000
     38      -2.9219      1.00000
     39      -2.8079      1.00000
     40      -2.6780      1.00000
     41      -2.6549      1.00000
     42      -2.5616      1.00000
     43      -2.5334      1.00000
     44      -2.2227      1.00000
     45      -2.1761      1.00000
     46      -2.1518      1.00000
     47      -1.8596      1.00000
     48      -1.8286      1.00000
     49      -1.7637      1.00000
     50      -1.7400      1.00000
     51      -1.6345      1.00000
     52      -1.5954      1.00000
     53      -1.4710      1.00000
     54      -1.4667      1.00000
     55      -1.4246      1.00000
     56      -1.0636      1.00000
     57      -1.0467      1.00000
     58      -0.9059      1.00000
     59      -0.8526      1.00000
     60      -0.8239      1.00000
     61      -0.5132      1.00000
     62      -0.3740      1.00000
     63      -0.2223      1.00000
     64      -0.1831      1.00000
     65      -0.0524      0.99953
     66       0.0433      0.72553
     67       0.1224      0.05071
     68       0.4778      0.00000
     69       1.5436      0.00000
     70       2.0268      0.00000
     71       2.1129      0.00000
     72       2.1362      0.00000
     73       2.9755      0.00000
     74       3.0244      0.00000
     75       4.5168      0.00000
     76       4.6379      0.00000
     77       4.8188      0.00000
     78       5.4422      0.00000
     79       6.4660      0.00000
     80       6.7565      0.00000
     81       7.4112      0.00000
     82       7.4395      0.00000
     83       7.4629      0.00000
     84       7.4887      0.00000
     85       7.7459      0.00000
     86       7.9428      0.00000
     87       7.9807      0.00000
     88       8.0071      0.00000
     89       8.3029      0.00000
     90       8.6731      0.00000
     91       9.1709      0.00000
     92       9.3683      0.00000
     93       9.5499      0.00000
     94       9.7097      0.00000
     95       9.7795      0.00000
     96       9.8071      0.00000
     97       9.9855      0.00000
     98      10.2314      0.00000
     99      10.4957      0.00000
    100      10.6894      0.00000
    101      11.0380      0.00000
    102      11.1851      0.00000
    103      11.4427      0.00000
    104      11.6761      0.00000
    105      11.8767      0.00000
    106      12.0866      0.00000
    107      12.3805      0.00000
    108      12.4287      0.00000
    109      12.5922      0.00000
    110      12.6989      0.00000
    111      12.8196      0.00000
    112      12.8589      0.00000
 Fermi energy:         0.0644989426

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8399      1.00000
      2      -9.1622      1.00000
      3      -7.5826      1.00000
      4      -7.0346      1.00000
      5      -6.7790      1.00000
      6      -6.5126      1.00000
      7      -6.4900      1.00000
      8      -6.4345      1.00000
      9      -6.3278      1.00000
     10      -6.3254      1.00000
     11      -6.2673      1.00000
     12      -5.9024      1.00000
     13      -5.8987      1.00000
     14      -5.8334      1.00000
     15      -5.7229      1.00000
     16      -5.7071      1.00000
     17      -5.6246      1.00000
     18      -4.6484      1.00000
     19      -4.5315      1.00000
     20      -4.1141      1.00000
     21      -3.9541      1.00000
     22      -3.9089      1.00000
     23      -3.8439      1.00000
     24      -3.6918      1.00000
     25      -3.5185      1.00000
     26      -3.5165      1.00000
     27      -3.4597      1.00000
     28      -3.2738      1.00000
     29      -3.2666      1.00000
     30      -3.1741      1.00000
     31      -3.1718      1.00000
     32      -2.9610      1.00000
     33      -2.8655      1.00000
     34      -2.7996      1.00000
     35      -2.7941      1.00000
     36      -2.3925      1.00000
     37      -2.2430      1.00000
     38      -2.2026      1.00000
     39      -1.8549      1.00000
     40      -1.5225      1.00000
     41      -1.4048      1.00000
     42      -1.3470      1.00000
     43      -1.3324      1.00000
     44      -1.3251      1.00000
     45      -1.2866      1.00000
     46      -1.2352      1.00000
     47      -0.8927      1.00000
     48      -0.7433      1.00000
     49      -0.6601      1.00000
     50      -0.5803      1.00000
     51      -0.3084      1.00000
     52      -0.2756      1.00000
     53      -0.2120      1.00000
     54      -0.1601      1.00000
     55      -0.1523      1.00000
     56      -0.0554      0.99965
     57      -0.0417      0.99867
     58       0.1937      0.00013
     59       0.2042      0.00004
     60       0.2097      0.00002
     61       0.2561      0.00000
     62       0.2895      0.00000
     63       0.2938      0.00000
     64       0.4249      0.00000
     65       0.4614      0.00000
     66       0.4650      0.00000
     67       0.4920      0.00000
     68       0.9943      0.00000
     69       1.1465      0.00000
     70       1.2832      0.00000
     71       1.6301      0.00000
     72       2.7454      0.00000
     73       2.7860      0.00000
     74       2.8126      0.00000
     75       2.8244      0.00000
     76       2.8679      0.00000
     77       2.8892      0.00000
     78       5.2731      0.00000
     79       5.6631      0.00000
     80       5.8690      0.00000
     81       5.8995      0.00000
     82       5.9989      0.00000
     83       6.0891      0.00000
     84       6.1216      0.00000
     85       6.4528      0.00000
     86       6.4886      0.00000
     87       6.8443      0.00000
     88       6.9069      0.00000
     89       7.7826      0.00000
     90       7.9780      0.00000
     91       8.5717      0.00000
     92       9.1917      0.00000
     93       9.4475      0.00000
     94       9.8521      0.00000
     95      10.1849      0.00000
     96      10.6392      0.00000
     97      10.8097      0.00000
     98      10.9351      0.00000
     99      11.0324      0.00000
    100      11.0430      0.00000
    101      11.0956      0.00000
    102      11.1437      0.00000
    103      11.2614      0.00000
    104      11.5525      0.00000
    105      11.9895      0.00000
    106      12.0598      0.00000
    107      12.1295      0.00000
    108      12.2537      0.00000
    109      12.4476      0.00000
    110      12.4990      0.00000
    111      12.5845      0.00000
    112      12.7747      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8385      1.00000
      2      -7.4074      1.00000
      3      -7.3055      1.00000
      4      -6.6842      1.00000
      5      -6.0685      1.00000
      6      -6.0017      1.00000
      7      -5.6721      1.00000
      8      -5.5896      1.00000
      9      -5.5018      1.00000
     10      -5.4821      1.00000
     11      -5.3298      1.00000
     12      -5.2943      1.00000
     13      -4.9710      1.00000
     14      -4.9140      1.00000
     15      -4.7618      1.00000
     16      -4.6762      1.00000
     17      -4.6109      1.00000
     18      -4.5929      1.00000
     19      -4.3737      1.00000
     20      -4.2803      1.00000
     21      -4.1594      1.00000
     22      -4.1268      1.00000
     23      -4.0951      1.00000
     24      -4.0628      1.00000
     25      -3.8905      1.00000
     26      -3.6638      1.00000
     27      -3.6002      1.00000
     28      -3.5460      1.00000
     29      -3.4716      1.00000
     30      -3.3296      1.00000
     31      -3.3101      1.00000
     32      -3.2577      1.00000
     33      -3.1643      1.00000
     34      -3.0178      1.00000
     35      -2.9975      1.00000
     36      -2.9361      1.00000
     37      -2.9161      1.00000
     38      -2.8873      1.00000
     39      -2.7905      1.00000
     40      -2.6185      1.00000
     41      -2.5700      1.00000
     42      -2.4591      1.00000
     43      -2.3943      1.00000
     44      -2.1076      1.00000
     45      -2.0587      1.00000
     46      -2.0052      1.00000
     47      -1.8163      1.00000
     48      -1.7966      1.00000
     49      -1.7227      1.00000
     50      -1.6892      1.00000
     51      -1.6013      1.00000
     52      -1.5377      1.00000
     53      -1.5248      1.00000
     54      -1.4176      1.00000
     55      -1.3819      1.00000
     56      -1.2405      1.00000
     57      -0.8672      1.00000
     58      -0.7971      1.00000
     59      -0.7877      1.00000
     60      -0.6807      1.00000
     61      -0.4986      1.00000
     62      -0.4125      1.00000
     63      -0.1638      1.00000
     64      -0.0811      0.99998
     65       0.0247      0.86972
     66       0.1600      0.00346
     67       0.2044      0.00004
     68       0.5263      0.00000
     69       1.5501      0.00000
     70       2.1090      0.00000
     71       2.1867      0.00000
     72       2.2312      0.00000
     73       3.0338      0.00000
     74       3.0518      0.00000
     75       4.5604      0.00000
     76       4.7181      0.00000
     77       4.8559      0.00000
     78       5.4877      0.00000
     79       6.4028      0.00000
     80       6.8530      0.00000
     81       7.2918      0.00000
     82       7.4405      0.00000
     83       7.5137      0.00000
     84       7.5981      0.00000
     85       7.8131      0.00000
     86       7.9204      0.00000
     87       7.9943      0.00000
     88       8.0308      0.00000
     89       8.3126      0.00000
     90       8.6093      0.00000
     91       9.1922      0.00000
     92       9.4460      0.00000
     93       9.4973      0.00000
     94       9.6485      0.00000
     95       9.7340      0.00000
     96       9.8788      0.00000
     97      10.0119      0.00000
     98      10.0901      0.00000
     99      10.5136      0.00000
    100      10.6546      0.00000
    101      10.9617      0.00000
    102      11.0940      0.00000
    103      11.4599      0.00000
    104      11.5565      0.00000
    105      11.8870      0.00000
    106      12.1244      0.00000
    107      12.2688      0.00000
    108      12.5353      0.00000
    109      12.5929      0.00000
    110      12.7184      0.00000
    111      12.8031      0.00000
    112      12.8656      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8385      1.00000
      2      -7.4049      1.00000
      3      -7.3120      1.00000
      4      -6.6680      1.00000
      5      -6.0585      1.00000
      6      -6.0340      1.00000
      7      -5.6376      1.00000
      8      -5.5637      1.00000
      9      -5.4947      1.00000
     10      -5.4698      1.00000
     11      -5.3345      1.00000
     12      -5.2835      1.00000
     13      -4.9874      1.00000
     14      -4.9129      1.00000
     15      -4.8586      1.00000
     16      -4.7022      1.00000
     17      -4.6151      1.00000
     18      -4.5775      1.00000
     19      -4.3879      1.00000
     20      -4.2982      1.00000
     21      -4.1467      1.00000
     22      -4.1242      1.00000
     23      -4.1100      1.00000
     24      -4.0198      1.00000
     25      -3.8094      1.00000
     26      -3.6811      1.00000
     27      -3.6014      1.00000
     28      -3.5460      1.00000
     29      -3.4610      1.00000
     30      -3.3337      1.00000
     31      -3.3245      1.00000
     32      -3.2624      1.00000
     33      -3.1707      1.00000
     34      -3.0187      1.00000
     35      -2.9879      1.00000
     36      -2.9487      1.00000
     37      -2.9144      1.00000
     38      -2.8765      1.00000
     39      -2.7655      1.00000
     40      -2.6294      1.00000
     41      -2.5675      1.00000
     42      -2.4829      1.00000
     43      -2.4579      1.00000
     44      -2.0989      1.00000
     45      -2.0559      1.00000
     46      -1.9921      1.00000
     47      -1.8168      1.00000
     48      -1.7987      1.00000
     49      -1.7245      1.00000
     50      -1.6774      1.00000
     51      -1.6029      1.00000
     52      -1.5481      1.00000
     53      -1.4983      1.00000
     54      -1.4204      1.00000
     55      -1.4021      1.00000
     56      -1.2380      1.00000
     57      -0.8653      1.00000
     58      -0.7834      1.00000
     59      -0.7804      1.00000
     60      -0.6876      1.00000
     61      -0.4880      1.00000
     62      -0.4018      1.00000
     63      -0.1760      1.00000
     64      -0.0886      0.99999
     65       0.0160      0.91501
     66       0.1538      0.00578
     67       0.2161      0.00001
     68       0.5430      0.00000
     69       1.5559      0.00000
     70       2.1103      0.00000
     71       2.1835      0.00000
     72       2.2360      0.00000
     73       3.0287      0.00000
     74       3.0525      0.00000
     75       4.5362      0.00000
     76       4.7453      0.00000
     77       4.8513      0.00000
     78       5.5064      0.00000
     79       6.4162      0.00000
     80       6.8470      0.00000
     81       7.2977      0.00000
     82       7.4745      0.00000
     83       7.5319      0.00000
     84       7.6001      0.00000
     85       7.8007      0.00000
     86       7.9477      0.00000
     87       7.9918      0.00000
     88       8.0078      0.00000
     89       8.3271      0.00000
     90       8.5566      0.00000
     91       9.1341      0.00000
     92       9.4087      0.00000
     93       9.5416      0.00000
     94       9.6578      0.00000
     95       9.7244      0.00000
     96       9.9029      0.00000
     97      10.0155      0.00000
     98      10.0328      0.00000
     99      10.4837      0.00000
    100      10.6553      0.00000
    101      10.9715      0.00000
    102      11.0782      0.00000
    103      11.3707      0.00000
    104      11.6241      0.00000
    105      11.9371      0.00000
    106      12.1632      0.00000
    107      12.3145      0.00000
    108      12.5055      0.00000
    109      12.6936      0.00000
    110      12.7237      0.00000
    111      12.7703      0.00000
    112      12.8600      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8387      1.00000
      2      -7.4060      1.00000
      3      -7.3053      1.00000
      4      -6.6669      1.00000
      5      -6.0769      1.00000
      6      -6.0300      1.00000
      7      -5.6551      1.00000
      8      -5.5815      1.00000
      9      -5.4971      1.00000
     10      -5.4725      1.00000
     11      -5.3440      1.00000
     12      -5.2573      1.00000
     13      -4.9723      1.00000
     14      -4.9097      1.00000
     15      -4.8066      1.00000
     16      -4.7058      1.00000
     17      -4.6161      1.00000
     18      -4.5703      1.00000
     19      -4.3904      1.00000
     20      -4.2301      1.00000
     21      -4.1856      1.00000
     22      -4.1161      1.00000
     23      -4.0979      1.00000
     24      -3.9716      1.00000
     25      -3.9106      1.00000
     26      -3.7421      1.00000
     27      -3.5849      1.00000
     28      -3.5212      1.00000
     29      -3.4525      1.00000
     30      -3.3263      1.00000
     31      -3.3228      1.00000
     32      -3.2575      1.00000
     33      -3.1611      1.00000
     34      -3.0128      1.00000
     35      -2.9926      1.00000
     36      -2.9610      1.00000
     37      -2.9155      1.00000
     38      -2.8868      1.00000
     39      -2.7586      1.00000
     40      -2.6408      1.00000
     41      -2.6067      1.00000
     42      -2.5138      1.00000
     43      -2.4540      1.00000
     44      -2.1643      1.00000
     45      -2.0729      1.00000
     46      -2.0265      1.00000
     47      -1.8071      1.00000
     48      -1.7948      1.00000
     49      -1.7146      1.00000
     50      -1.6948      1.00000
     51      -1.5977      1.00000
     52      -1.5389      1.00000
     53      -1.4151      1.00000
     54      -1.4121      1.00000
     55      -1.3841      1.00000
     56      -1.0002      1.00000
     57      -0.9850      1.00000
     58      -0.8410      1.00000
     59      -0.7757      1.00000
     60      -0.7725      1.00000
     61      -0.4604      1.00000
     62      -0.3249      1.00000
     63      -0.1678      1.00000
     64      -0.1242      1.00000
     65       0.0186      0.90272
     66       0.1616      0.00301
     67       0.2135      0.00001
     68       0.5312      0.00000
     69       1.5931      0.00000
     70       2.0886      0.00000
     71       2.1756      0.00000
     72       2.1957      0.00000
     73       2.9971      0.00000
     74       3.0621      0.00000
     75       4.5441      0.00000
     76       4.6614      0.00000
     77       4.8569      0.00000
     78       5.4777      0.00000
     79       6.4790      0.00000
     80       6.7648      0.00000
     81       7.4268      0.00000
     82       7.4489      0.00000
     83       7.4920      0.00000
     84       7.5221      0.00000
     85       7.7436      0.00000
     86       7.9415      0.00000
     87       7.9986      0.00000
     88       8.0310      0.00000
     89       8.3272      0.00000
     90       8.6979      0.00000
     91       9.1767      0.00000
     92       9.3820      0.00000
     93       9.5667      0.00000
     94       9.7213      0.00000
     95       9.7904      0.00000
     96       9.8108      0.00000
     97       9.9951      0.00000
     98      10.2375      0.00000
     99      10.5023      0.00000
    100      10.7021      0.00000
    101      11.0337      0.00000
    102      11.1827      0.00000
    103      11.4538      0.00000
    104      11.6868      0.00000
    105      11.8886      0.00000
    106      12.1029      0.00000
    107      12.3939      0.00000
    108      12.4340      0.00000
    109      12.6059      0.00000
    110      12.7058      0.00000
    111      12.8312      0.00000
    112      12.8770      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.003  -0.007  -0.001  -6.791   0.004  -0.003
  0.005  -6.518   0.003  -0.002  -0.012   0.004  -6.620   0.003
 -0.003   0.003  -6.504   0.006  -0.003  -0.003   0.003  -6.606
 -0.007  -0.002   0.006  -6.519   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.693  -0.001  -0.012  -0.003
 -6.791   0.004  -0.003  -0.007  -0.001  -6.872   0.004  -0.003
  0.004  -6.620   0.003  -0.002  -0.012   0.004  -6.706   0.003
 -0.003   0.003  -6.606   0.006  -0.003  -0.003   0.003  -6.693
 -0.007  -0.002   0.006  -6.621   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.790  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.675   0.005   0.001  -0.005   0.001  -6.773   0.005   0.001
  0.005  -6.503   0.003  -0.000  -0.012   0.005  -6.605   0.003
  0.001   0.003  -6.481   0.005   0.000   0.001   0.003  -6.584
 -0.005  -0.000   0.005  -6.502   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.676   0.001  -0.012   0.000
 -6.773   0.005   0.001  -0.005   0.001  -6.854   0.005   0.001
  0.005  -6.605   0.003  -0.000  -0.012   0.005  -6.692   0.003
  0.001   0.003  -6.584   0.005   0.000   0.001   0.003  -6.671
 -0.005  -0.000   0.005  -6.604   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.552   0.016  -0.065  -0.183  -0.006  -1.718  -0.011   0.044   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.016   4.618   0.070  -0.055  -0.213  -0.009  -2.685  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.065   0.070   4.470   0.127  -0.035   0.046  -0.046  -2.926  -0.082   0.025   1.043  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.577   0.011   0.021   0.037  -0.081  -2.658  -0.006   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.035   0.011   2.552   0.004   0.028   0.023  -0.008  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.718  -0.009   0.046   0.021   0.004   2.475   0.006  -0.032   0.107  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.685  -0.046   0.037   0.028   0.006   2.639   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.044  -0.044  -2.926  -0.081   0.023  -0.032   0.029   3.161   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.082  -2.658  -0.008   0.107  -0.025   0.053   2.620   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.025  -0.006  -1.717  -0.003   0.093  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.043   0.051  -0.001   0.005  -0.015  -0.833  -0.027   0.001   2.418  -0.504   0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.504   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.058  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.001   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.189   0.027   0.120   0.031   0.063  -0.120  -0.017  -0.074  -0.019  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.064   0.005   0.035   0.008  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.120   0.005   0.191  -0.007   0.081  -0.081  -0.003  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.007   0.094   0.026  -0.021  -0.022   0.004  -0.054  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.008   0.081   0.026   0.116  -0.043  -0.005  -0.050  -0.016  -0.070   0.011  -0.003  -0.000  -0.003  -0.002   0.000
 -0.120  -0.018  -0.081  -0.021  -0.043   0.070   0.011   0.048   0.012   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.050   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.054  -0.016   0.012   0.014  -0.003   0.027   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.055  -0.017  -0.070   0.029   0.003   0.033   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.002   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.123        -0.131
    CHARGE:  cpu time      0.4055: real time      0.4057
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7251: real time      2.7255
    STRESS:  cpu time      4.4680: real time      4.4686
    FORCOR:  cpu time      0.0610: real time      0.0611
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35568.00863 35488.20276-42234.78159    -0.03778    -0.28664    24.40121
  Hartree 37570.61603 37555.47350-36829.25519     0.09934    -0.00140     3.80976
  E(xc)    -562.80988  -563.18241  -568.85779     0.00286    -0.01052     0.11956
  Local  -75351.57962-75280.69610 76733.48888    -0.23106     0.03388   -21.62152
  n-local    19.37140    19.56201    19.34369     0.04376    -0.00087    -0.26942
  augment   623.15459   624.83432   665.81512    -0.06399     0.09179    -0.46356
  Kinetic  1842.96227  1865.96201  1953.07582     0.19677     0.21562    -6.02482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.15393   -18.72124     9.95160     0.00990     0.04186    -0.04879
  in kB     -56.17232   -54.90338    29.18484     0.02902     0.12275    -0.14310
  external pressure =      -27.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.635E-01 0.257E-01 0.187E+04   -.105E+00 -.465E-01 -.187E+04   0.265E-01 0.157E-01 -.118E+01   0.177E-02 0.102E-02 0.147E-01
   -.483E-01 -.197E-01 0.187E+04   0.105E+00 -.364E-01 -.187E+04   -.308E-01 0.338E-01 -.118E+01   -.175E-02 0.219E-02 0.126E-01
   -.346E-01 -.456E-01 0.187E+04   0.858E-02 0.102E+00 -.187E+04   0.161E-01 -.332E-01 -.125E+01   0.102E-02 -.261E-02 0.130E-01
   0.523E-01 0.600E-02 0.187E+04   -.962E-02 -.188E-01 -.187E+04   -.205E-01 0.945E-02 -.232E+01   -.105E-02 -.569E-03 0.105E-01
   0.341E+00 0.172E+01 0.117E+03   -.353E+00 -.212E+01 -.116E+03   -.631E-03 0.393E+00 0.920E+00   0.199E-03 0.531E-03 0.338E-01
   0.398E-02 -.438E+00 0.117E+03   0.119E-01 0.419E+00 -.117E+03   -.181E-01 0.346E-01 0.988E+00   -.268E-03 0.109E-03 0.341E-01
   -.171E+01 -.847E+00 0.117E+03   0.203E+01 0.107E+01 -.117E+03   -.330E+00 -.226E+00 0.791E+00   0.777E-05 -.294E-03 0.327E-01
   0.203E+01 -.612E+00 0.117E+03   -.233E+01 0.788E+00 -.117E+03   0.280E+00 -.190E+00 0.903E+00   0.473E-03 -.408E-03 0.355E-01
   -.149E+01 0.692E+00 -.148E+04   0.168E+01 -.682E+00 0.148E+04   -.164E+00 -.873E-02 -.233E+01   -.570E-02 -.128E-02 0.104E-01
   -.754E+00 -.129E+01 -.160E+04   0.626E+00 0.120E+01 0.160E+04   0.131E+00 0.807E-01 0.648E+00   -.128E-01 0.269E-02 0.176E-01
   -.150E+01 0.490E+00 -.160E+04   0.139E+01 -.468E+00 0.160E+04   0.108E+00 -.158E-01 0.102E+01   -.821E-03 -.515E-02 0.200E-01
   0.130E+01 0.600E+00 -.161E+04   -.127E+01 -.501E+00 0.161E+04   -.279E-01 -.952E-01 0.100E+01   -.282E-02 0.805E-02 0.178E-01
   0.469E+02 -.985E+00 -.139E+04   -.856E+02 0.173E+01 0.140E+04   0.388E+02 -.741E+00 -.114E+02   -.104E-01 -.155E-02 -.749E-02
   -.763E+02 0.130E+01 -.249E+03   0.838E+02 -.144E+01 0.251E+03   -.757E+01 0.131E+00 -.279E+01   0.139E-02 -.618E-04 -.733E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.608E+00 0.160E+02   -.142E-13 -.133E-14 -.182E-11   0.312E+02 -.611E+00 -.162E+02   -.308E-01 0.267E-02 0.244E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013719     -0.004066     -0.945950
      4.15779      0.80017      8.00000         0.023645     -0.020133     -0.928783
      2.77186      3.20067      8.00000        -0.009015      0.020812     -0.993650
      5.54372      3.20067      8.00000         0.021056     -0.003967     -1.574322
      5.54372      1.60033     10.26321        -0.012388      0.002510      1.157466
      2.77186      1.60033     10.26321        -0.002619      0.016267      0.984030
      6.92965      4.00083     10.26321        -0.001566     -0.007852      1.148697
      4.15779      4.00083     10.26321        -0.013581     -0.013955      1.121817
      5.52663      0.00466     12.73280         0.022578      0.000709     -0.019641
      2.75453      0.00288     12.65951        -0.009576     -0.003656      0.008623
      6.91094      2.40646     12.66263        -0.002512      0.001634      0.010587
      4.14207      2.40539     12.66598        -0.001589      0.011356      0.009459
      5.44682      0.01211     14.71737         0.051287      0.000789      0.061375
      3.60382      4.79694     15.03299        -0.052001     -0.000449     -0.039708
 -----------------------------------------------------------------------------------
    total drift:                                0.001258      0.000042     -0.001538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26696630 eV

  energy  without entropy=      -80.24154674  energy(sigma->0) =      -80.25425652
 d Force = 0.6970586E-04[-0.318E-05, 0.143E-03]  d Energy = 0.9748785E-04-0.278E-04
 d Force =-0.8204462E+00[-0.821E+00,-0.820E+00]  d Ewald  =-0.8204472E+00 0.992E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0326: real time      3.0329


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3237: real time      0.3238
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3347: real time      0.3347
     LOOP+:  cpu time     49.0295: real time     49.0403


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9107: real time      2.9116
     EDDAV:  cpu time      2.2697: real time      2.2702
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3336
    MIXING:  cpu time      0.1018: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time      5.7268: real time      5.7282

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4929917E-04  (-0.1378717E-01)
 number of electron     127.0000012 magnetization       1.1502537
 augmentation part       37.9325360 magnetization       0.5981054

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038156 electrons x Angstroem
 Tr[quadrupol]      -637.332244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000241 eV
 added-field ion interaction         -0.475969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82111E-02    rms(broyden)= 0.81862E-02
  rms(prec ) = 0.85267E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64645700
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.34896648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00168561
  PAW double counting   =     11052.24785068   -10746.06401898
  entropy T*S    EENTRO =        -0.02537222
  eigenvalues    EBANDS =      -442.91943248
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26691763 eV

  energy without entropy =      -80.24154541  energy(sigma->0) =      -80.25423152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9004: real time      2.9007
     EDDAV:  cpu time      2.3445: real time      2.3448
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3532: real time      0.3533
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.8130: real time      5.8138

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1861576E-03  (-0.2176453E-03)
 number of electron     127.0000012 magnetization       1.1504692
 augmentation part       37.9340330 magnetization       0.5961839

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039571 electrons x Angstroem
 Tr[quadrupol]      -637.324926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000259 eV
 added-field ion interaction         -0.493614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69765E-02    rms(broyden)= 0.69747E-02
  rms(prec ) = 0.79738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5032
  0.5032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62879342
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.21210806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00588407
  PAW double counting   =     11051.80697418   -10745.62235861
  entropy T*S    EENTRO =        -0.02541762
  eigenvalues    EBANDS =      -443.04375041
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710378 eV

  energy without entropy =      -80.24168616  energy(sigma->0) =      -80.25439497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1212: real time      0.1213
    SETDIJ:  cpu time      2.9060: real time      2.9064
     EDDAV:  cpu time      2.3323: real time      2.3326
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3342: real time      0.3342
    MIXING:  cpu time      0.1031: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time      5.7976: real time      5.7985

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2765715E-04  (-0.2271288E-04)
 number of electron     127.0000012 magnetization       1.1503362
 augmentation part       37.9337368 magnetization       0.5995412

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037155 electrons x Angstroem
 Tr[quadrupol]      -637.328076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000229 eV
 added-field ion interaction         -0.463474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66932E-02    rms(broyden)= 0.66930E-02
  rms(prec ) = 0.90260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.8939  0.3105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65896400
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.26106071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00485965
  PAW double counting   =     11051.84136233   -10745.65533960
  entropy T*S    EENTRO =        -0.02545844
  eigenvalues    EBANDS =      -443.02533791
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26713144 eV

  energy without entropy =      -80.24167300  energy(sigma->0) =      -80.25440222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1126: real time      0.1126
    SETDIJ:  cpu time      2.9015: real time      2.9021
     EDDAV:  cpu time      2.2771: real time      2.2774
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3330: real time      0.3332
    MIXING:  cpu time      0.1045: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      5.7296: real time      5.7307

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3443244E-04  (-0.1462955E-04)
 number of electron     127.0000012 magnetization       1.1501243
 augmentation part       37.9329403 magnetization       0.5983313

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039586 electrons x Angstroem
 Tr[quadrupol]      -637.327663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000260 eV
 added-field ion interaction         -0.493799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57429E-02    rms(broyden)= 0.57428E-02
  rms(prec ) = 0.70924E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  1.3104  0.3282  0.2031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62860797
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.28223114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00466872
  PAW double counting   =     11051.82807928   -10745.64070797
  entropy T*S    EENTRO =        -0.02529087
  eigenvalues    EBANDS =      -442.97510225
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26709701 eV

  energy without entropy =      -80.24180614  energy(sigma->0) =      -80.25445158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9052: real time      2.9058
     EDDAV:  cpu time      2.3583: real time      2.3585
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3336: real time      0.3337
    MIXING:  cpu time      0.1056: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.8138: real time      5.8149

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3207709E-04  (-0.4205268E-05)
 number of electron     127.0000012 magnetization       1.1500635
 augmentation part       37.9333536 magnetization       0.5968920

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038611 electrons x Angstroem
 Tr[quadrupol]      -637.325556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000247 eV
 added-field ion interaction         -0.481640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25307E-02    rms(broyden)= 0.25307E-02
  rms(prec ) = 0.26520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8455
  2.0899  0.7848  0.3183  0.1888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64077933
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.21615625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00470531
  PAW double counting   =     11051.73730694   -10745.54932649
  entropy T*S    EENTRO =        -0.02544595
  eigenvalues    EBANDS =      -443.05380707
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706493 eV

  energy without entropy =      -80.24161898  energy(sigma->0) =      -80.25434196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.9101: real time      2.9106
     EDDAV:  cpu time      2.4101: real time      2.4110
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3375: real time      0.3375
    MIXING:  cpu time      0.1081: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time      5.8769: real time      5.8784

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.8920979E-06  (-0.1438778E-05)
 number of electron     127.0000012 magnetization       1.1499669
 augmentation part       37.9334717 magnetization       0.5978360

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039029 electrons x Angstroem
 Tr[quadrupol]      -637.323657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000252 eV
 added-field ion interaction         -0.486860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11785E-02    rms(broyden)= 0.11783E-02
  rms(prec ) = 0.13107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.2536  0.8355  0.1856  0.3759  0.3759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63555463
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.17947671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00525402
  PAW double counting   =     11051.69066503   -10745.50221112
  entropy T*S    EENTRO =        -0.02536670
  eigenvalues    EBANDS =      -443.08636422
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706582 eV

  energy without entropy =      -80.24169913  energy(sigma->0) =      -80.25438248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1156: real time      0.1157
    SETDIJ:  cpu time      2.9107: real time      2.9112
     EDDAV:  cpu time      2.3219: real time      2.3223
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3518: real time      0.3518
    MIXING:  cpu time      0.1057: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.8064: real time      5.8075

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1342327E-05  (-0.3746343E-06)
 number of electron     127.0000012 magnetization       1.1499382
 augmentation part       37.9333901 magnetization       0.5973313

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039005 electrons x Angstroem
 Tr[quadrupol]      -637.323478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000252 eV
 added-field ion interaction         -0.486560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70264E-03    rms(broyden)= 0.70262E-03
  rms(prec ) = 0.77367E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.3100  0.8356  0.7103  0.1864  0.3697  0.3235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63585502
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.17599832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00518183
  PAW double counting   =     11051.69327348   -10745.50465738
  entropy T*S    EENTRO =        -0.02541497
  eigenvalues    EBANDS =      -443.09018339
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706448 eV

  energy without entropy =      -80.24164951  energy(sigma->0) =      -80.25435700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1006
    SETDIJ:  cpu time      2.9083: real time      2.9086
     EDDAV:  cpu time      1.8879: real time      1.8882
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3544: real time      0.3545
    MIXING:  cpu time      0.1098: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time      5.3618: real time      5.3626

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1263812E-05  (-0.3829899E-07)
 number of electron     127.0000012 magnetization       1.1498148
 augmentation part       37.9333536 magnetization       0.5975624

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039002 electrons x Angstroem
 Tr[quadrupol]      -637.323268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000252 eV
 added-field ion interaction         -0.486522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30094E-03    rms(broyden)= 0.30092E-03
  rms(prec ) = 0.34426E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8571
  2.3392  1.0746  1.0746  0.6317  0.1863  0.3767  0.3167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63589267
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.17086791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00505648
  PAW double counting   =     11051.69229169   -10745.50358459
  entropy T*S    EENTRO =        -0.02539495
  eigenvalues    EBANDS =      -443.09533838
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706574 eV

  energy without entropy =      -80.24167080  energy(sigma->0) =      -80.25436827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1213: real time      0.1214
    SETDIJ:  cpu time      2.9056: real time      2.9063
     EDDAV:  cpu time      1.8737: real time      1.8740
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3335
    MIXING:  cpu time      0.1094: real time      0.1094
    --------------------------------------------
      LOOP:  cpu time      5.3445: real time      5.3455

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1172106E-05  (-0.3766338E-07)
 number of electron     127.0000012 magnetization       1.1497425
 augmentation part       37.9333666 magnetization       0.5973752

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039071 electrons x Angstroem
 Tr[quadrupol]      -637.322562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000253 eV
 added-field ion interaction         -0.487384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25273E-03    rms(broyden)= 0.25273E-03
  rms(prec ) = 0.28691E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8850
  2.4177  1.5777  1.1515  0.6421  0.1863  0.3953  0.3953  0.3140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63503010
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.15588387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00497859
  PAW double counting   =     11051.68371511   -10745.49499602
  entropy T*S    EENTRO =        -0.02539745
  eigenvalues    EBANDS =      -443.10939262
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706692 eV

  energy without entropy =      -80.24166947  energy(sigma->0) =      -80.25436819


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1002
    SETDIJ:  cpu time      2.9159: real time      2.9164
     EDDAV:  cpu time      1.9016: real time      1.9020
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3335: real time      0.3335
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      5.3645: real time      5.3654

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1325243E-05  (-0.1639786E-07)
 number of electron     127.0000012 magnetization       1.1496918
 augmentation part       37.9333749 magnetization       0.5973947

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039121 electrons x Angstroem
 Tr[quadrupol]      -637.322112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000253 eV
 added-field ion interaction         -0.488009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13239E-03    rms(broyden)= 0.13239E-03
  rms(prec ) = 0.16845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  2.5431  1.7407  1.1330  0.6609  0.6609  0.1863  0.3856  0.3170  0.3343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63440401
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.14723366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00495746
  PAW double counting   =     11051.67978540   -10745.49106621
  entropy T*S    EENTRO =        -0.02539735
  eigenvalues    EBANDS =      -443.11739714
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706824 eV

  energy without entropy =      -80.24167089  energy(sigma->0) =      -80.25436957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1105
    SETDIJ:  cpu time      2.9070: real time      2.9074
     EDDAV:  cpu time      1.8961: real time      1.8964
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9143: real time      4.9151

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.9921423E-06  (-0.4009444E-08)
 number of electron     127.0000012 magnetization       1.1496918
 augmentation part       37.9333749 magnetization       0.5973947

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039156 electrons x Angstroem
 Tr[quadrupol]      -637.321833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000254 eV
 added-field ion interaction         -0.488435 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63397723
  Ewald energy   TEWEN  =     28818.97690641
  -Hartree energ DENC   =    -38294.14246145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00494792
  PAW double counting   =     11051.67952153   -10745.49080374
  entropy T*S    EENTRO =        -0.02539810
  eigenvalues    EBANDS =      -443.12173186
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706923 eV

  energy without entropy =      -80.24167113  energy(sigma->0) =      -80.25437018


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7426       2 -73.7515       3 -73.7509       4 -73.7751       5 -74.1277
       6 -73.9497       7 -74.1261       8 -74.1212       9 -74.6418      10 -73.6400
      11 -73.6388      12 -73.6268      13 -75.2066      14 -38.9783
 
 
 
 E-fermi :   0.0618     XC(G=0):  -5.6205     alpha+bet : -5.6950

 val. band max:        0.0408104551   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0628623290   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0220518740
 Fermi energy:         0.0618471196

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8576      1.00000
      2      -9.1807      1.00000
      3      -7.5917      1.00000
      4      -7.0821      1.00000
      5      -6.8094      1.00000
      6      -6.5980      1.00000
      7      -6.5826      1.00000
      8      -6.5023      1.00000
      9      -6.3631      1.00000
     10      -6.3603      1.00000
     11      -6.3048      1.00000
     12      -5.9229      1.00000
     13      -5.9186      1.00000
     14      -5.8533      1.00000
     15      -5.7815      1.00000
     16      -5.7670      1.00000
     17      -5.6848      1.00000
     18      -4.6721      1.00000
     19      -4.5526      1.00000
     20      -4.1405      1.00000
     21      -4.0068      1.00000
     22      -3.9738      1.00000
     23      -3.9155      1.00000
     24      -3.7703      1.00000
     25      -3.6439      1.00000
     26      -3.6430      1.00000
     27      -3.5222      1.00000
     28      -3.3293      1.00000
     29      -3.3244      1.00000
     30      -3.2022      1.00000
     31      -3.2003      1.00000
     32      -2.9882      1.00000
     33      -2.9339      1.00000
     34      -2.8662      1.00000
     35      -2.8557      1.00000
     36      -2.4285      1.00000
     37      -2.2680      1.00000
     38      -2.2289      1.00000
     39      -1.9276      1.00000
     40      -1.5565      1.00000
     41      -1.4539      1.00000
     42      -1.4194      1.00000
     43      -1.4051      1.00000
     44      -1.3702      1.00000
     45      -1.3486      1.00000
     46      -1.3093      1.00000
     47      -0.9383      1.00000
     48      -0.7760      1.00000
     49      -0.6917      1.00000
     50      -0.6285      1.00000
     51      -0.3795      1.00000
     52      -0.3430      1.00000
     53      -0.2696      1.00000
     54      -0.2110      1.00000
     55      -0.2043      1.00000
     56      -0.1228      1.00000
     57      -0.1095      1.00000
     58       0.0326      0.79617
     59       0.0629      0.48855
     60       0.0655      0.45937
     61       0.2049      0.00003
     62       0.2519      0.00000
     63       0.2560      0.00000
     64       0.3784      0.00000
     65       0.3791      0.00000
     66       0.3795      0.00000
     67       0.4667      0.00000
     68       0.9746      0.00000
     69       1.1363      0.00000
     70       1.2703      0.00000
     71       1.6104      0.00000
     72       2.7096      0.00000
     73       2.7392      0.00000
     74       2.7709      0.00000
     75       2.7805      0.00000
     76       2.8091      0.00000
     77       2.8462      0.00000
     78       5.2877      0.00000
     79       5.6696      0.00000
     80       5.8483      0.00000
     81       5.8682      0.00000
     82       5.9371      0.00000
     83       6.0621      0.00000
     84       6.0942      0.00000
     85       6.4253      0.00000
     86       6.5068      0.00000
     87       6.7964      0.00000
     88       6.8532      0.00000
     89       7.7530      0.00000
     90       8.0153      0.00000
     91       8.5706      0.00000
     92       9.1857      0.00000
     93       9.4331      0.00000
     94       9.8446      0.00000
     95      10.1609      0.00000
     96      10.6204      0.00000
     97      10.7996      0.00000
     98      10.9403      0.00000
     99      11.0275      0.00000
    100      11.0380      0.00000
    101      11.0911      0.00000
    102      11.1450      0.00000
    103      11.2725      0.00000
    104      11.5681      0.00000
    105      12.0007      0.00000
    106      12.0842      0.00000
    107      12.1544      0.00000
    108      12.2945      0.00000
    109      12.4738      0.00000
    110      12.5368      0.00000
    111      12.6259      0.00000
    112      12.8038      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8562      1.00000
      2      -7.4291      1.00000
      3      -7.3304      1.00000
      4      -6.6920      1.00000
      5      -6.0916      1.00000
      6      -6.0277      1.00000
      7      -5.7248      1.00000
      8      -5.6596      1.00000
      9      -5.5416      1.00000
     10      -5.5301      1.00000
     11      -5.3771      1.00000
     12      -5.3428      1.00000
     13      -5.0585      1.00000
     14      -5.0211      1.00000
     15      -4.8170      1.00000
     16      -4.7225      1.00000
     17      -4.6522      1.00000
     18      -4.6330      1.00000
     19      -4.4096      1.00000
     20      -4.3103      1.00000
     21      -4.2334      1.00000
     22      -4.1911      1.00000
     23      -4.1590      1.00000
     24      -4.1167      1.00000
     25      -3.9580      1.00000
     26      -3.7176      1.00000
     27      -3.6334      1.00000
     28      -3.5958      1.00000
     29      -3.5131      1.00000
     30      -3.3816      1.00000
     31      -3.3413      1.00000
     32      -3.3116      1.00000
     33      -3.1923      1.00000
     34      -3.0615      1.00000
     35      -3.0353      1.00000
     36      -2.9803      1.00000
     37      -2.9555      1.00000
     38      -2.9249      1.00000
     39      -2.8417      1.00000
     40      -2.6647      1.00000
     41      -2.6400      1.00000
     42      -2.5416      1.00000
     43      -2.4272      1.00000
     44      -2.1903      1.00000
     45      -2.1684      1.00000
     46      -2.0882      1.00000
     47      -1.8590      1.00000
     48      -1.8455      1.00000
     49      -1.7648      1.00000
     50      -1.7437      1.00000
     51      -1.6425      1.00000
     52      -1.5963      1.00000
     53      -1.5599      1.00000
     54      -1.4708      1.00000
     55      -1.4473      1.00000
     56      -1.3043      1.00000
     57      -0.9284      1.00000
     58      -0.8878      1.00000
     59      -0.8372      1.00000
     60      -0.7433      1.00000
     61      -0.5486      1.00000
     62      -0.4764      1.00000
     63      -0.2195      1.00000
     64      -0.1383      1.00000
     65      -0.0493      0.99917
     66       0.0337      0.78666
     67       0.1069      0.10151
     68       0.4689      0.00000
     69       1.4974      0.00000
     70       2.0326      0.00000
     71       2.1194      0.00000
     72       2.1763      0.00000
     73       3.0070      0.00000
     74       3.0130      0.00000
     75       4.5357      0.00000
     76       4.6842      0.00000
     77       4.8155      0.00000
     78       5.4534      0.00000
     79       6.4062      0.00000
     80       6.8587      0.00000
     81       7.3003      0.00000
     82       7.3978      0.00000
     83       7.4774      0.00000
     84       7.6122      0.00000
     85       7.8515      0.00000
     86       7.9639      0.00000
     87       7.9844      0.00000
     88       8.0161      0.00000
     89       8.2883      0.00000
     90       8.5944      0.00000
     91       9.1992      0.00000
     92       9.4481      0.00000
     93       9.4908      0.00000
     94       9.6602      0.00000
     95       9.7315      0.00000
     96       9.8917      0.00000
     97      10.0279      0.00000
     98      10.1042      0.00000
     99      10.5191      0.00000
    100      10.6523      0.00000
    101      11.0133      0.00000
    102      11.1458      0.00000
    103      11.4596      0.00000
    104      11.5574      0.00000
    105      11.8986      0.00000
    106      12.1197      0.00000
    107      12.2686      0.00000
    108      12.5389      0.00000
    109      12.6056      0.00000
    110      12.7316      0.00000
    111      12.8003      0.00000
    112      12.8611      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8562      1.00000
      2      -7.4263      1.00000
      3      -7.3360      1.00000
      4      -6.6758      1.00000
      5      -6.0805      1.00000
      6      -6.0620      1.00000
      7      -5.6935      1.00000
      8      -5.6268      1.00000
      9      -5.5348      1.00000
     10      -5.5173      1.00000
     11      -5.3809      1.00000
     12      -5.3317      1.00000
     13      -5.0688      1.00000
     14      -5.0210      1.00000
     15      -4.9192      1.00000
     16      -4.7470      1.00000
     17      -4.6552      1.00000
     18      -4.6174      1.00000
     19      -4.4428      1.00000
     20      -4.3284      1.00000
     21      -4.2209      1.00000
     22      -4.1849      1.00000
     23      -4.1427      1.00000
     24      -4.1048      1.00000
     25      -3.8708      1.00000
     26      -3.7299      1.00000
     27      -3.6280      1.00000
     28      -3.6032      1.00000
     29      -3.5034      1.00000
     30      -3.3801      1.00000
     31      -3.3650      1.00000
     32      -3.3196      1.00000
     33      -3.1993      1.00000
     34      -3.0625      1.00000
     35      -3.0240      1.00000
     36      -2.9930      1.00000
     37      -2.9532      1.00000
     38      -2.9143      1.00000
     39      -2.8170      1.00000
     40      -2.6767      1.00000
     41      -2.6326      1.00000
     42      -2.5382      1.00000
     43      -2.5186      1.00000
     44      -2.1888      1.00000
     45      -2.1695      1.00000
     46      -2.0686      1.00000
     47      -1.8651      1.00000
     48      -1.8459      1.00000
     49      -1.7546      1.00000
     50      -1.7423      1.00000
     51      -1.6428      1.00000
     52      -1.6049      1.00000
     53      -1.5352      1.00000
     54      -1.4727      1.00000
     55      -1.4707      1.00000
     56      -1.3017      1.00000
     57      -0.9255      1.00000
     58      -0.8732      1.00000
     59      -0.8307      1.00000
     60      -0.7500      1.00000
     61      -0.5373      1.00000
     62      -0.4663      1.00000
     63      -0.2301      1.00000
     64      -0.1483      1.00000
     65      -0.0567      0.99960
     66       0.0240      0.85779
     67       0.1255      0.03585
     68       0.4866      0.00000
     69       1.5023      0.00000
     70       2.0340      0.00000
     71       2.1194      0.00000
     72       2.1811      0.00000
     73       3.0040      0.00000
     74       3.0119      0.00000
     75       4.5113      0.00000
     76       4.7114      0.00000
     77       4.8123      0.00000
     78       5.4740      0.00000
     79       6.4169      0.00000
     80       6.8540      0.00000
     81       7.3025      0.00000
     82       7.4372      0.00000
     83       7.4952      0.00000
     84       7.6154      0.00000
     85       7.8424      0.00000
     86       7.9791      0.00000
     87       7.9800      0.00000
     88       8.0031      0.00000
     89       8.3014      0.00000
     90       8.5426      0.00000
     91       9.1313      0.00000
     92       9.4112      0.00000
     93       9.5422      0.00000
     94       9.6612      0.00000
     95       9.7304      0.00000
     96       9.9170      0.00000
     97      10.0265      0.00000
     98      10.0450      0.00000
     99      10.4901      0.00000
    100      10.6530      0.00000
    101      11.0242      0.00000
    102      11.1314      0.00000
    103      11.3781      0.00000
    104      11.6260      0.00000
    105      11.9354      0.00000
    106      12.1597      0.00000
    107      12.3192      0.00000
    108      12.5115      0.00000
    109      12.7055      0.00000
    110      12.7333      0.00000
    111      12.7776      0.00000
    112      12.8474      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8564      1.00000
      2      -7.4274      1.00000
      3      -7.3289      1.00000
      4      -6.6746      1.00000
      5      -6.0979      1.00000
      6      -6.0574      1.00000
      7      -5.7073      1.00000
      8      -5.6465      1.00000
      9      -5.5398      1.00000
     10      -5.5185      1.00000
     11      -5.3901      1.00000
     12      -5.3060      1.00000
     13      -5.0607      1.00000
     14      -5.0169      1.00000
     15      -4.8629      1.00000
     16      -4.7499      1.00000
     17      -4.6594      1.00000
     18      -4.6094      1.00000
     19      -4.4343      1.00000
     20      -4.2850      1.00000
     21      -4.2424      1.00000
     22      -4.1847      1.00000
     23      -4.1367      1.00000
     24      -4.0424      1.00000
     25      -3.9622      1.00000
     26      -3.8006      1.00000
     27      -3.6165      1.00000
     28      -3.5796      1.00000
     29      -3.4886      1.00000
     30      -3.3802      1.00000
     31      -3.3536      1.00000
     32      -3.3138      1.00000
     33      -3.1891      1.00000
     34      -3.0576      1.00000
     35      -3.0329      1.00000
     36      -3.0052      1.00000
     37      -2.9545      1.00000
     38      -2.9236      1.00000
     39      -2.8104      1.00000
     40      -2.6800      1.00000
     41      -2.6566      1.00000
     42      -2.5649      1.00000
     43      -2.5350      1.00000
     44      -2.2245      1.00000
     45      -2.1785      1.00000
     46      -2.1542      1.00000
     47      -1.8624      1.00000
     48      -1.8305      1.00000
     49      -1.7662      1.00000
     50      -1.7424      1.00000
     51      -1.6364      1.00000
     52      -1.5978      1.00000
     53      -1.4738      1.00000
     54      -1.4687      1.00000
     55      -1.4271      1.00000
     56      -1.0659      1.00000
     57      -1.0495      1.00000
     58      -0.9085      1.00000
     59      -0.8557      1.00000
     60      -0.8259      1.00000
     61      -0.5154      1.00000
     62      -0.3765      1.00000
     63      -0.2247      1.00000
     64      -0.1858      1.00000
     65      -0.0553      0.99954
     66       0.0408      0.72408
     67       0.1199      0.05027
     68       0.4743      0.00000
     69       1.5415      0.00000
     70       2.0242      0.00000
     71       2.1106      0.00000
     72       2.1329      0.00000
     73       2.9729      0.00000
     74       3.0220      0.00000
     75       4.5153      0.00000
     76       4.6364      0.00000
     77       4.8164      0.00000
     78       5.4418      0.00000
     79       6.4771      0.00000
     80       6.7702      0.00000
     81       7.4182      0.00000
     82       7.4527      0.00000
     83       7.4728      0.00000
     84       7.4891      0.00000
     85       7.7966      0.00000
     86       7.9773      0.00000
     87       7.9942      0.00000
     88       8.0069      0.00000
     89       8.3017      0.00000
     90       8.6779      0.00000
     91       9.1918      0.00000
     92       9.3794      0.00000
     93       9.5579      0.00000
     94       9.7308      0.00000
     95       9.7862      0.00000
     96       9.8409      0.00000
     97      10.0034      0.00000
     98      10.2476      0.00000
     99      10.5136      0.00000
    100      10.7012      0.00000
    101      11.0906      0.00000
    102      11.2326      0.00000
    103      11.4460      0.00000
    104      11.6896      0.00000
    105      11.8994      0.00000
    106      12.1022      0.00000
    107      12.3869      0.00000
    108      12.4486      0.00000
    109      12.6058      0.00000
    110      12.7202      0.00000
    111      12.8371      0.00000
    112      12.8642      0.00000
 Fermi energy:         0.0618471196

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8452      1.00000
      2      -9.1642      1.00000
      3      -7.5846      1.00000
      4      -7.0370      1.00000
      5      -6.7764      1.00000
      6      -6.5147      1.00000
      7      -6.4924      1.00000
      8      -6.4361      1.00000
      9      -6.3301      1.00000
     10      -6.3277      1.00000
     11      -6.2683      1.00000
     12      -5.9049      1.00000
     13      -5.9011      1.00000
     14      -5.8354      1.00000
     15      -5.7247      1.00000
     16      -5.7090      1.00000
     17      -5.6266      1.00000
     18      -4.6487      1.00000
     19      -4.5320      1.00000
     20      -4.1161      1.00000
     21      -3.9561      1.00000
     22      -3.9113      1.00000
     23      -3.8477      1.00000
     24      -3.6945      1.00000
     25      -3.5210      1.00000
     26      -3.5189      1.00000
     27      -3.4610      1.00000
     28      -3.2761      1.00000
     29      -3.2689      1.00000
     30      -3.1764      1.00000
     31      -3.1741      1.00000
     32      -2.9625      1.00000
     33      -2.8669      1.00000
     34      -2.8013      1.00000
     35      -2.7962      1.00000
     36      -2.3925      1.00000
     37      -2.2446      1.00000
     38      -2.2037      1.00000
     39      -1.8583      1.00000
     40      -1.5245      1.00000
     41      -1.4071      1.00000
     42      -1.3499      1.00000
     43      -1.3340      1.00000
     44      -1.3269      1.00000
     45      -1.2897      1.00000
     46      -1.2370      1.00000
     47      -0.8945      1.00000
     48      -0.7450      1.00000
     49      -0.6622      1.00000
     50      -0.5823      1.00000
     51      -0.3109      1.00000
     52      -0.2780      1.00000
     53      -0.2149      1.00000
     54      -0.1627      1.00000
     55      -0.1541      1.00000
     56      -0.0587      0.99967
     57      -0.0438      0.99860
     58       0.1912      0.00013
     59       0.2014      0.00004
     60       0.2073      0.00002
     61       0.2536      0.00000
     62       0.2871      0.00000
     63       0.2914      0.00000
     64       0.4227      0.00000
     65       0.4588      0.00000
     66       0.4626      0.00000
     67       0.4897      0.00000
     68       0.9925      0.00000
     69       1.1437      0.00000
     70       1.2805      0.00000
     71       1.6264      0.00000
     72       2.7421      0.00000
     73       2.7826      0.00000
     74       2.8106      0.00000
     75       2.8218      0.00000
     76       2.8652      0.00000
     77       2.8864      0.00000
     78       5.2671      0.00000
     79       5.6573      0.00000
     80       5.8685      0.00000
     81       5.8970      0.00000
     82       5.9965      0.00000
     83       6.0870      0.00000
     84       6.1193      0.00000
     85       6.4196      0.00000
     86       6.4829      0.00000
     87       6.8395      0.00000
     88       6.9044      0.00000
     89       7.7779      0.00000
     90       7.9694      0.00000
     91       8.5586      0.00000
     92       9.1938      0.00000
     93       9.4454      0.00000
     94       9.8555      0.00000
     95      10.1837      0.00000
     96      10.6389      0.00000
     97      10.8055      0.00000
     98      10.9316      0.00000
     99      11.0265      0.00000
    100      11.0391      0.00000
    101      11.0915      0.00000
    102      11.1430      0.00000
    103      11.2503      0.00000
    104      11.5624      0.00000
    105      11.9779      0.00000
    106      12.0432      0.00000
    107      12.1144      0.00000
    108      12.2372      0.00000
    109      12.4255      0.00000
    110      12.4786      0.00000
    111      12.5588      0.00000
    112      12.7311      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8437      1.00000
      2      -7.4090      1.00000
      3      -7.3079      1.00000
      4      -6.6804      1.00000
      5      -6.0712      1.00000
      6      -6.0030      1.00000
      7      -5.6743      1.00000
      8      -5.5926      1.00000
      9      -5.5037      1.00000
     10      -5.4843      1.00000
     11      -5.3318      1.00000
     12      -5.2961      1.00000
     13      -4.9730      1.00000
     14      -4.9165      1.00000
     15      -4.7630      1.00000
     16      -4.6777      1.00000
     17      -4.6134      1.00000
     18      -4.5946      1.00000
     19      -4.3754      1.00000
     20      -4.2808      1.00000
     21      -4.1612      1.00000
     22      -4.1298      1.00000
     23      -4.0972      1.00000
     24      -4.0647      1.00000
     25      -3.8920      1.00000
     26      -3.6643      1.00000
     27      -3.6015      1.00000
     28      -3.5473      1.00000
     29      -3.4744      1.00000
     30      -3.3321      1.00000
     31      -3.3123      1.00000
     32      -3.2595      1.00000
     33      -3.1658      1.00000
     34      -3.0200      1.00000
     35      -3.0002      1.00000
     36      -2.9375      1.00000
     37      -2.9190      1.00000
     38      -2.8894      1.00000
     39      -2.7936      1.00000
     40      -2.6203      1.00000
     41      -2.5717      1.00000
     42      -2.4618      1.00000
     43      -2.3964      1.00000
     44      -2.1094      1.00000
     45      -2.0605      1.00000
     46      -2.0077      1.00000
     47      -1.8177      1.00000
     48      -1.7992      1.00000
     49      -1.7257      1.00000
     50      -1.6920      1.00000
     51      -1.6036      1.00000
     52      -1.5401      1.00000
     53      -1.5268      1.00000
     54      -1.4197      1.00000
     55      -1.3838      1.00000
     56      -1.2430      1.00000
     57      -0.8705      1.00000
     58      -0.7997      1.00000
     59      -0.7903      1.00000
     60      -0.6835      1.00000
     61      -0.5020      1.00000
     62      -0.4147      1.00000
     63      -0.1658      1.00000
     64      -0.0834      0.99998
     65       0.0222      0.86890
     66       0.1574      0.00344
     67       0.2015      0.00004
     68       0.5222      0.00000
     69       1.5473      0.00000
     70       2.1062      0.00000
     71       2.1844      0.00000
     72       2.2275      0.00000
     73       3.0314      0.00000
     74       3.0493      0.00000
     75       4.5576      0.00000
     76       4.7156      0.00000
     77       4.8535      0.00000
     78       5.4875      0.00000
     79       6.4089      0.00000
     80       6.8429      0.00000
     81       7.2752      0.00000
     82       7.4365      0.00000
     83       7.5113      0.00000
     84       7.6028      0.00000
     85       7.7947      0.00000
     86       7.8786      0.00000
     87       7.9863      0.00000
     88       8.0272      0.00000
     89       8.3091      0.00000
     90       8.6055      0.00000
     91       9.1882      0.00000
     92       9.4352      0.00000
     93       9.4957      0.00000
     94       9.6341      0.00000
     95       9.7274      0.00000
     96       9.8721      0.00000
     97      10.0027      0.00000
     98      10.0858      0.00000
     99      10.5161      0.00000
    100      10.6320      0.00000
    101      10.9321      0.00000
    102      11.0601      0.00000
    103      11.4529      0.00000
    104      11.5516      0.00000
    105      11.8782      0.00000
    106      12.1158      0.00000
    107      12.2601      0.00000
    108      12.5208      0.00000
    109      12.5865      0.00000
    110      12.7068      0.00000
    111      12.7882      0.00000
    112      12.8569      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8437      1.00000
      2      -7.4067      1.00000
      3      -7.3137      1.00000
      4      -6.6645      1.00000
      5      -6.0609      1.00000
      6      -6.0357      1.00000
      7      -5.6398      1.00000
      8      -5.5651      1.00000
      9      -5.4970      1.00000
     10      -5.4719      1.00000
     11      -5.3359      1.00000
     12      -5.2852      1.00000
     13      -4.9894      1.00000
     14      -4.9151      1.00000
     15      -4.8604      1.00000
     16      -4.7043      1.00000
     17      -4.6176      1.00000
     18      -4.5791      1.00000
     19      -4.3898      1.00000
     20      -4.2994      1.00000
     21      -4.1490      1.00000
     22      -4.1257      1.00000
     23      -4.1116      1.00000
     24      -4.0218      1.00000
     25      -3.8101      1.00000
     26      -3.6842      1.00000
     27      -3.6024      1.00000
     28      -3.5486      1.00000
     29      -3.4651      1.00000
     30      -3.3357      1.00000
     31      -3.3263      1.00000
     32      -3.2652      1.00000
     33      -3.1726      1.00000
     34      -3.0212      1.00000
     35      -2.9890      1.00000
     36      -2.9513      1.00000
     37      -2.9164      1.00000
     38      -2.8780      1.00000
     39      -2.7676      1.00000
     40      -2.6316      1.00000
     41      -2.5701      1.00000
     42      -2.4867      1.00000
     43      -2.4594      1.00000
     44      -2.1008      1.00000
     45      -2.0581      1.00000
     46      -1.9941      1.00000
     47      -1.8195      1.00000
     48      -1.8010      1.00000
     49      -1.7275      1.00000
     50      -1.6793      1.00000
     51      -1.6048      1.00000
     52      -1.5507      1.00000
     53      -1.5002      1.00000
     54      -1.4227      1.00000
     55      -1.4047      1.00000
     56      -1.2402      1.00000
     57      -0.8679      1.00000
     58      -0.7858      1.00000
     59      -0.7829      1.00000
     60      -0.6907      1.00000
     61      -0.4898      1.00000
     62      -0.4045      1.00000
     63      -0.1789      1.00000
     64      -0.0913      0.99999
     65       0.0129      0.91704
     66       0.1507      0.00600
     67       0.2137      0.00001
     68       0.5406      0.00000
     69       1.5533      0.00000
     70       2.1077      0.00000
     71       2.1809      0.00000
     72       2.2332      0.00000
     73       3.0259      0.00000
     74       3.0500      0.00000
     75       4.5345      0.00000
     76       4.7435      0.00000
     77       4.8488      0.00000
     78       5.5057      0.00000
     79       6.4219      0.00000
     80       6.8371      0.00000
     81       7.2825      0.00000
     82       7.4738      0.00000
     83       7.5294      0.00000
     84       7.6011      0.00000
     85       7.7806      0.00000
     86       7.9061      0.00000
     87       7.9836      0.00000
     88       8.0038      0.00000
     89       8.3238      0.00000
     90       8.5554      0.00000
     91       9.1316      0.00000
     92       9.3957      0.00000
     93       9.5377      0.00000
     94       9.6470      0.00000
     95       9.7105      0.00000
     96       9.8968      0.00000
     97      10.0056      0.00000
     98      10.0268      0.00000
     99      10.4838      0.00000
    100      10.6403      0.00000
    101      10.9524      0.00000
    102      11.0362      0.00000
    103      11.3553      0.00000
    104      11.6199      0.00000
    105      11.9322      0.00000
    106      12.1561      0.00000
    107      12.3052      0.00000
    108      12.4951      0.00000
    109      12.6804      0.00000
    110      12.7121      0.00000
    111      12.7550      0.00000
    112      12.8570      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8439      1.00000
      2      -7.4077      1.00000
      3      -7.3070      1.00000
      4      -6.6629      1.00000
      5      -6.0796      1.00000
      6      -6.0320      1.00000
      7      -5.6571      1.00000
      8      -5.5836      1.00000
      9      -5.4996      1.00000
     10      -5.4746      1.00000
     11      -5.3455      1.00000
     12      -5.2591      1.00000
     13      -4.9744      1.00000
     14      -4.9120      1.00000
     15      -4.8076      1.00000
     16      -4.7078      1.00000
     17      -4.6187      1.00000
     18      -4.5716      1.00000
     19      -4.3927      1.00000
     20      -4.2324      1.00000
     21      -4.1869      1.00000
     22      -4.1181      1.00000
     23      -4.0998      1.00000
     24      -3.9738      1.00000
     25      -3.9114      1.00000
     26      -3.7434      1.00000
     27      -3.5870      1.00000
     28      -3.5233      1.00000
     29      -3.4552      1.00000
     30      -3.3280      1.00000
     31      -3.3251      1.00000
     32      -3.2599      1.00000
     33      -3.1628      1.00000
     34      -3.0150      1.00000
     35      -2.9943      1.00000
     36      -2.9629      1.00000
     37      -2.9176      1.00000
     38      -2.8885      1.00000
     39      -2.7613      1.00000
     40      -2.6430      1.00000
     41      -2.6084      1.00000
     42      -2.5169      1.00000
     43      -2.4558      1.00000
     44      -2.1662      1.00000
     45      -2.0753      1.00000
     46      -2.0289      1.00000
     47      -1.8099      1.00000
     48      -1.7967      1.00000
     49      -1.7175      1.00000
     50      -1.6970      1.00000
     51      -1.5996      1.00000
     52      -1.5414      1.00000
     53      -1.4176      1.00000
     54      -1.4146      1.00000
     55      -1.3865      1.00000
     56      -1.0026      1.00000
     57      -0.9879      1.00000
     58      -0.8436      1.00000
     59      -0.7778      1.00000
     60      -0.7756      1.00000
     61      -0.4625      1.00000
     62      -0.3275      1.00000
     63      -0.1703      1.00000
     64      -0.1269      1.00000
     65       0.0156      0.90452
     66       0.1589      0.00303
     67       0.2110      0.00001
     68       0.5278      0.00000
     69       1.5909      0.00000
     70       2.0856      0.00000
     71       2.1733      0.00000
     72       2.1926      0.00000
     73       2.9946      0.00000
     74       3.0596      0.00000
     75       4.5425      0.00000
     76       4.6598      0.00000
     77       4.8546      0.00000
     78       5.4771      0.00000
     79       6.4809      0.00000
     80       6.7591      0.00000
     81       7.4127      0.00000
     82       7.4447      0.00000
     83       7.4900      0.00000
     84       7.5187      0.00000
     85       7.7272      0.00000
     86       7.8991      0.00000
     87       7.9951      0.00000
     88       8.0285      0.00000
     89       8.3236      0.00000
     90       8.6919      0.00000
     91       9.1676      0.00000
     92       9.3727      0.00000
     93       9.5623      0.00000
     94       9.7033      0.00000
     95       9.7860      0.00000
     96       9.8027      0.00000
     97       9.9863      0.00000
     98      10.2332      0.00000
     99      10.5004      0.00000
    100      10.6942      0.00000
    101      10.9907      0.00000
    102      11.1438      0.00000
    103      11.4501      0.00000
    104      11.6871      0.00000
    105      11.8867      0.00000
    106      12.0953      0.00000
    107      12.3853      0.00000
    108      12.4227      0.00000
    109      12.6012      0.00000
    110      12.6921      0.00000
    111      12.8140      0.00000
    112      12.8726      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.003  -0.007  -0.001  -6.792   0.004  -0.003
  0.005  -6.519   0.003  -0.002  -0.012   0.004  -6.621   0.003
 -0.003   0.003  -6.504   0.006  -0.003  -0.003   0.003  -6.607
 -0.007  -0.002   0.006  -6.520   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.694  -0.001  -0.012  -0.003
 -6.792   0.004  -0.003  -0.006  -0.001  -6.873   0.004  -0.003
  0.004  -6.621   0.003  -0.002  -0.012   0.004  -6.707   0.003
 -0.003   0.003  -6.607   0.006  -0.003  -0.003   0.003  -6.693
 -0.006  -0.002   0.006  -6.622   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.791  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.005   0.001  -0.005   0.001  -6.773   0.005   0.001
  0.005  -6.504   0.003  -0.000  -0.012   0.005  -6.606   0.003
  0.001   0.003  -6.482   0.005   0.000   0.001   0.003  -6.585
 -0.005  -0.000   0.005  -6.503   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.677   0.001  -0.012   0.000
 -6.773   0.005   0.001  -0.005   0.001  -6.855   0.005   0.001
  0.005  -6.606   0.003  -0.000  -0.012   0.005  -6.692   0.003
  0.001   0.003  -6.585   0.005   0.000   0.001   0.003  -6.672
 -0.005  -0.000   0.005  -6.605   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.551   0.016  -0.064  -0.183  -0.006  -1.717  -0.011   0.043   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.016   4.616   0.070  -0.055  -0.213  -0.008  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.469   0.127  -0.035   0.046  -0.046  -2.925  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.575   0.011   0.021   0.037  -0.080  -2.656  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.035   0.011   2.551   0.004   0.029   0.023  -0.008  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.717  -0.008   0.046   0.021   0.004   2.476   0.006  -0.031   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.037   0.029   0.006   2.638   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.043  -0.044  -2.925  -0.080   0.023  -0.031   0.029   3.160   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.082  -2.656  -0.008   0.108  -0.025   0.053   2.619   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.024  -0.005  -1.717  -0.003   0.093  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.833  -0.027   0.001   2.418  -0.503   0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.058  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.001   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.189   0.027   0.120   0.031   0.063  -0.120  -0.017  -0.074  -0.019  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.005   0.035   0.009  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.120   0.005   0.191  -0.007   0.082  -0.081  -0.003  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.007   0.094   0.025  -0.020  -0.022   0.004  -0.054  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.009   0.082   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.003   0.000
 -0.120  -0.018  -0.081  -0.020  -0.043   0.070   0.011   0.048   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.050   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.054  -0.015   0.011   0.014  -0.003   0.027   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.055  -0.017  -0.070   0.029   0.003   0.033   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.003  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.167        -0.116
    CHARGE:  cpu time      0.4043: real time      0.4044
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7202: real time      2.7211
    STRESS:  cpu time      4.4817: real time      4.4822
    FORCOR:  cpu time      0.0608: real time      0.0608
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1136: real time      0.1136
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35565.90857 35485.87123-42232.81652     0.01344    -0.22330    24.42052
  Hartree 37567.92642 37552.79841-36826.64665     0.12591     0.05021     3.72029
  E(xc)    -562.80913  -563.18260  -568.86068     0.00321    -0.01060     0.12023
  Local  -75346.64112-75275.66131 76728.80510    -0.31211    -0.08599   -21.50287
  n-local    19.32591    19.53344    19.28960     0.04738    -0.00013    -0.26452
  augment   623.14553   624.83065   665.84497    -0.06965     0.09315    -0.48392
  Kinetic  1842.92196  1865.95484  1953.17444     0.19979     0.21859    -6.04535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.09920   -18.73266     9.91292     0.00796     0.04193    -0.03562
  in kB     -56.01180   -54.93688    29.07142     0.02334     0.12295    -0.10447
  external pressure =      -27.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.624E-01 0.215E-01 0.187E+04   -.102E+00 -.412E-01 -.187E+04   0.263E-01 0.157E-01 -.118E+01   0.949E-04 -.728E-04 0.459E-02
   -.464E-01 -.185E-01 0.187E+04   0.101E+00 -.355E-01 -.187E+04   -.308E-01 0.336E-01 -.118E+01   -.915E-04 0.799E-05 0.451E-02
   -.292E-01 -.438E-01 0.187E+04   0.468E-02 0.973E-01 -.187E+04   0.157E-01 -.329E-01 -.125E+01   0.714E-04 -.220E-04 0.464E-02
   0.496E-01 0.670E-02 0.187E+04   -.564E-02 -.200E-01 -.187E+04   -.219E-01 0.929E-02 -.232E+01   -.746E-04 0.865E-04 0.441E-02
   0.416E+00 0.167E+01 0.117E+03   -.428E+00 -.206E+01 -.116E+03   -.152E-02 0.393E+00 0.923E+00   0.800E-04 0.267E-03 0.788E-02
   -.729E-01 -.439E+00 0.117E+03   0.896E-01 0.420E+00 -.117E+03   -.185E-01 0.355E-01 0.993E+00   -.892E-04 -.239E-04 0.812E-02
   -.162E+01 -.853E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.334E+00 -.228E+00 0.793E+00   -.203E-03 -.151E-03 0.784E-02
   0.200E+01 -.562E+00 0.117E+03   -.229E+01 0.736E+00 -.117E+03   0.278E+00 -.189E+00 0.904E+00   0.275E-03 -.108E-03 0.807E-02
   -.445E+00 0.550E+00 -.148E+04   0.633E+00 -.541E+00 0.148E+04   -.175E+00 -.193E-02 -.231E+01   0.123E-03 -.250E-03 0.362E-02
   -.178E+01 -.145E+01 -.160E+04   0.163E+01 0.136E+01 0.160E+04   0.156E+00 0.839E-01 0.645E+00   -.693E-03 -.112E-03 0.384E-02
   -.152E+01 0.850E-01 -.160E+04   0.141E+01 -.670E-01 0.160E+04   0.104E+00 -.426E-02 0.102E+01   0.610E-04 -.210E-03 0.410E-02
   0.133E+01 0.138E+01 -.161E+04   -.130E+01 -.127E+01 0.161E+04   -.370E-01 -.119E+00 0.101E+01   -.523E-05 0.668E-03 0.396E-02
   0.471E+02 -.107E+01 -.139E+04   -.859E+02 0.185E+01 0.140E+04   0.388E+02 -.779E+00 -.115E+02   -.248E-03 -.714E-04 -.246E-02
   -.766E+02 0.137E+01 -.248E+03   0.842E+02 -.151E+01 0.251E+03   -.763E+01 0.138E+00 -.277E+01   -.672E-04 -.369E-05 -.508E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.643E+00 0.162E+02   -.142E-13 -.888E-15 0.341E-12   0.312E+02 -.643E+00 -.163E+02   -.766E-03 0.518E-05 0.626E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013381     -0.004027     -0.946357
      4.15779      0.80017      8.00000         0.023961     -0.020286     -0.928768
      2.77186      3.20067      8.00000        -0.008768      0.020571     -0.994429
      5.54372      3.20067      8.00000         0.021943     -0.003954     -1.574450
      5.54372      1.60033     10.26321        -0.013676      0.003697      1.158664
      2.77186      1.60033     10.26321        -0.001908      0.016627      0.987805
      6.92965      4.00083     10.26321        -0.002670     -0.008014      1.153044
      4.15779      4.00083     10.26321        -0.013251     -0.014680      1.118350
      5.52535      0.00465     12.73220         0.013047      0.006786      0.006209
      2.75208      0.00320     12.65999         0.014248     -0.000331      0.006374
      6.91004      2.40612     12.66328        -0.006252      0.013542      0.006914
      4.14142      2.40694     12.66658        -0.009299     -0.010101      0.006882
      5.45027      0.01260     14.71842        -0.025280      0.001895      0.010026
      3.60695      4.79668     15.02969         0.021288     -0.001724     -0.010263
 -----------------------------------------------------------------------------------
    total drift:                                0.000256     -0.000062     -0.000082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26706923 eV

  energy  without entropy=      -80.24167113  energy(sigma->0) =      -80.25437018
 d Force = 0.1121717E-03[-0.272E-04, 0.251E-03]  d Energy = 0.1029338E-03 0.924E-05
 d Force = 0.2466508E+01[ 0.247E+01, 0.247E+01]  d Ewald  = 0.2466507E+01 0.609E-06
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0419: real time      3.0424


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000103  1 .order   -0.000112   -0.000251    0.000027
  (g-gl).g = 0.359E-03      g.g   = 0.350E-03  gl.gl    = 0.343E-03
 g(Force)  = 0.350E-03   g(Stress)= 0.000E+00 ortho     = 0.385E-05
 gamma     =   1.04553
 trial     =   0.71012
 opt step  =   0.62620  (harmonic =   0.64092) maximal distance =0.00303983
 next E    =   -80.267071   (d E  =  -0.00010)


--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2996: real time      0.2998
    FEWALD:  cpu time      0.0114: real time      0.0114
    ORTHCH:  cpu time      0.3342: real time      0.3343
     LOOP+:  cpu time     76.1105: real time     76.1260


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0894
    SETDIJ:  cpu time      2.9023: real time      2.9026
     EDDAV:  cpu time      2.3693: real time      2.3696
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3332: real time      0.3333
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      5.7957: real time      5.7965

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.7631679E-06  (-0.1923149E-03)
 number of electron     127.0000012 magnetization       1.1496159
 augmentation part       37.9334255 magnetization       0.5972932

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039187 electrons x Angstroem
 Tr[quadrupol]      -637.357525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000254 eV
 added-field ion interaction         -0.488809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98203E-03    rms(broyden)= 0.97913E-03
  rms(prec ) = 0.10273E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63360372
  Ewald energy   TEWEN  =     28819.26832607
  -Hartree energ DENC   =    -38294.43669028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00515980
  PAW double counting   =     11051.68006147   -10745.49134538
  entropy T*S    EENTRO =        -0.02540110
  eigenvalues    EBANDS =      -443.11875614
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706901 eV

  energy without entropy =      -80.24166791  energy(sigma->0) =      -80.25436846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.9094: real time      2.9099
     EDDAV:  cpu time      2.3552: real time      2.3556
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3334: real time      0.3334
    MIXING:  cpu time      0.1025: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.8020: real time      5.8031

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4727764E-05  (-0.3095025E-05)
 number of electron     127.0000012 magnetization       1.1495779
 augmentation part       37.9332763 magnetization       0.5974996

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038979 electrons x Angstroem
 Tr[quadrupol]      -637.358088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000252 eV
 added-field ion interaction         -0.486217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91598E-03    rms(broyden)= 0.91578E-03
  rms(prec ) = 0.11389E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4966
  0.4966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63619839
  Ewald energy   TEWEN  =     28819.26832607
  -Hartree energ DENC   =    -38294.44637520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00462713
  PAW double counting   =     11051.73426255   -10745.54564913
  entropy T*S    EENTRO =        -0.02540407
  eigenvalues    EBANDS =      -443.11103231
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707373 eV

  energy without entropy =      -80.24166966  energy(sigma->0) =      -80.25437170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9001: real time      2.9006
     EDDAV:  cpu time      2.2662: real time      2.2671
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.2772: real time      5.2787

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3081223E-06  (-0.4742230E-06)
 number of electron     127.0000012 magnetization       1.1495779
 augmentation part       37.9332763 magnetization       0.5974996

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039383 electrons x Angstroem
 Tr[quadrupol]      -637.357679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000257 eV
 added-field ion interaction         -0.491245 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63116452
  Ewald energy   TEWEN  =     28819.26832607
  -Hartree energ DENC   =    -38294.44226144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00473395
  PAW double counting   =     11051.73343964   -10745.54494620
  entropy T*S    EENTRO =        -0.02538579
  eigenvalues    EBANDS =      -443.11011763
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707404 eV

  energy without entropy =      -80.24168825  energy(sigma->0) =      -80.25438115


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7431       2 -73.7520       3 -73.7514       4 -73.7756       5 -74.1276
       6 -73.9495       7 -74.1261       8 -74.1211       9 -74.6412      10 -73.6392
      11 -73.6380      12 -73.6260      13 -75.2067      14 -38.9748
 
 
 
 E-fermi :   0.0619     XC(G=0):  -5.6204     alpha+bet : -5.6950

 val. band max:        0.0407885594   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0629534299   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0221648705
 Fermi energy:         0.0619034793

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8564      1.00000
      2      -9.1807      1.00000
      3      -7.5916      1.00000
      4      -7.0820      1.00000
      5      -6.8095      1.00000
      6      -6.5979      1.00000
      7      -6.5826      1.00000
      8      -6.5023      1.00000
      9      -6.3631      1.00000
     10      -6.3603      1.00000
     11      -6.3049      1.00000
     12      -5.9227      1.00000
     13      -5.9183      1.00000
     14      -5.8530      1.00000
     15      -5.7814      1.00000
     16      -5.7670      1.00000
     17      -5.6848      1.00000
     18      -4.6720      1.00000
     19      -4.5525      1.00000
     20      -4.1403      1.00000
     21      -4.0069      1.00000
     22      -3.9738      1.00000
     23      -3.9153      1.00000
     24      -3.7701      1.00000
     25      -3.6439      1.00000
     26      -3.6430      1.00000
     27      -3.5222      1.00000
     28      -3.3294      1.00000
     29      -3.3245      1.00000
     30      -3.2019      1.00000
     31      -3.2001      1.00000
     32      -2.9882      1.00000
     33      -2.9339      1.00000
     34      -2.8662      1.00000
     35      -2.8557      1.00000
     36      -2.4286      1.00000
     37      -2.2680      1.00000
     38      -2.2288      1.00000
     39      -1.9274      1.00000
     40      -1.5563      1.00000
     41      -1.4537      1.00000
     42      -1.4194      1.00000
     43      -1.4052      1.00000
     44      -1.3700      1.00000
     45      -1.3484      1.00000
     46      -1.3093      1.00000
     47      -0.9382      1.00000
     48      -0.7758      1.00000
     49      -0.6915      1.00000
     50      -0.6285      1.00000
     51      -0.3796      1.00000
     52      -0.3430      1.00000
     53      -0.2694      1.00000
     54      -0.2108      1.00000
     55      -0.2042      1.00000
     56      -0.1226      1.00000
     57      -0.1094      1.00000
     58       0.0326      0.79627
     59       0.0630      0.48815
     60       0.0655      0.45933
     61       0.2049      0.00003
     62       0.2525      0.00000
     63       0.2565      0.00000
     64       0.3780      0.00000
     65       0.3787      0.00000
     66       0.3791      0.00000
     67       0.4673      0.00000
     68       0.9747      0.00000
     69       1.1365      0.00000
     70       1.2704      0.00000
     71       1.6109      0.00000
     72       2.7100      0.00000
     73       2.7395      0.00000
     74       2.7710      0.00000
     75       2.7803      0.00000
     76       2.8093      0.00000
     77       2.8463      0.00000
     78       5.2841      0.00000
     79       5.6678      0.00000
     80       5.8476      0.00000
     81       5.8684      0.00000
     82       5.9368      0.00000
     83       6.0615      0.00000
     84       6.0941      0.00000
     85       6.4255      0.00000
     86       6.5011      0.00000
     87       6.7965      0.00000
     88       6.8534      0.00000
     89       7.7527      0.00000
     90       8.0093      0.00000
     91       8.5672      0.00000
     92       9.1849      0.00000
     93       9.4331      0.00000
     94       9.8435      0.00000
     95      10.1605      0.00000
     96      10.6200      0.00000
     97      10.7983      0.00000
     98      10.9373      0.00000
     99      11.0269      0.00000
    100      11.0372      0.00000
    101      11.0902      0.00000
    102      11.1440      0.00000
    103      11.2707      0.00000
    104      11.5643      0.00000
    105      11.9978      0.00000
    106      12.0809      0.00000
    107      12.1508      0.00000
    108      12.2834      0.00000
    109      12.4704      0.00000
    110      12.5309      0.00000
    111      12.6170      0.00000
    112      12.8013      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8549      1.00000
      2      -7.4291      1.00000
      3      -7.3303      1.00000
      4      -6.6921      1.00000
      5      -6.0914      1.00000
      6      -6.0277      1.00000
      7      -5.7248      1.00000
      8      -5.6595      1.00000
      9      -5.5417      1.00000
     10      -5.5302      1.00000
     11      -5.3770      1.00000
     12      -5.3427      1.00000
     13      -5.0585      1.00000
     14      -5.0211      1.00000
     15      -4.8170      1.00000
     16      -4.7225      1.00000
     17      -4.6521      1.00000
     18      -4.6329      1.00000
     19      -4.4093      1.00000
     20      -4.3103      1.00000
     21      -4.2333      1.00000
     22      -4.1909      1.00000
     23      -4.1588      1.00000
     24      -4.1166      1.00000
     25      -3.9579      1.00000
     26      -3.7177      1.00000
     27      -3.6332      1.00000
     28      -3.5959      1.00000
     29      -3.5128      1.00000
     30      -3.3817      1.00000
     31      -3.3412      1.00000
     32      -3.3116      1.00000
     33      -3.1924      1.00000
     34      -3.0617      1.00000
     35      -3.0351      1.00000
     36      -2.9806      1.00000
     37      -2.9554      1.00000
     38      -2.9249      1.00000
     39      -2.8416      1.00000
     40      -2.6647      1.00000
     41      -2.6400      1.00000
     42      -2.5416      1.00000
     43      -2.4269      1.00000
     44      -2.1902      1.00000
     45      -2.1684      1.00000
     46      -2.0881      1.00000
     47      -1.8588      1.00000
     48      -1.8453      1.00000
     49      -1.7645      1.00000
     50      -1.7434      1.00000
     51      -1.6425      1.00000
     52      -1.5961      1.00000
     53      -1.5596      1.00000
     54      -1.4710      1.00000
     55      -1.4474      1.00000
     56      -1.3042      1.00000
     57      -0.9281      1.00000
     58      -0.8878      1.00000
     59      -0.8370      1.00000
     60      -0.7431      1.00000
     61      -0.5483      1.00000
     62      -0.4763      1.00000
     63      -0.2195      1.00000
     64      -0.1382      1.00000
     65      -0.0492      0.99916
     66       0.0337      0.78749
     67       0.1070      0.10087
     68       0.4694      0.00000
     69       1.4976      0.00000
     70       2.0328      0.00000
     71       2.1195      0.00000
     72       2.1766      0.00000
     73       3.0071      0.00000
     74       3.0131      0.00000
     75       4.5359      0.00000
     76       4.6843      0.00000
     77       4.8156      0.00000
     78       5.4532      0.00000
     79       6.4039      0.00000
     80       6.8563      0.00000
     81       7.2988      0.00000
     82       7.3981      0.00000
     83       7.4774      0.00000
     84       7.6066      0.00000
     85       7.8450      0.00000
     86       7.9594      0.00000
     87       7.9838      0.00000
     88       8.0152      0.00000
     89       8.2882      0.00000
     90       8.5928      0.00000
     91       9.1965      0.00000
     92       9.4462      0.00000
     93       9.4896      0.00000
     94       9.6577      0.00000
     95       9.7304      0.00000
     96       9.8882      0.00000
     97      10.0221      0.00000
     98      10.1008      0.00000
     99      10.5157      0.00000
    100      10.6507      0.00000
    101      11.0066      0.00000
    102      11.1401      0.00000
    103      11.4581      0.00000
    104      11.5552      0.00000
    105      11.8943      0.00000
    106      12.1178      0.00000
    107      12.2671      0.00000
    108      12.5379      0.00000
    109      12.6023      0.00000
    110      12.7287      0.00000
    111      12.7986      0.00000
    112      12.8587      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8549      1.00000
      2      -7.4263      1.00000
      3      -7.3360      1.00000
      4      -6.6760      1.00000
      5      -6.0803      1.00000
      6      -6.0620      1.00000
      7      -5.6935      1.00000
      8      -5.6268      1.00000
      9      -5.5348      1.00000
     10      -5.5174      1.00000
     11      -5.3809      1.00000
     12      -5.3316      1.00000
     13      -5.0688      1.00000
     14      -5.0210      1.00000
     15      -4.9191      1.00000
     16      -4.7470      1.00000
     17      -4.6550      1.00000
     18      -4.6173      1.00000
     19      -4.4427      1.00000
     20      -4.3283      1.00000
     21      -4.2208      1.00000
     22      -4.1848      1.00000
     23      -4.1426      1.00000
     24      -4.1047      1.00000
     25      -3.8708      1.00000
     26      -3.7296      1.00000
     27      -3.6278      1.00000
     28      -3.6031      1.00000
     29      -3.5028      1.00000
     30      -3.3802      1.00000
     31      -3.3649      1.00000
     32      -3.3197      1.00000
     33      -3.1992      1.00000
     34      -3.0626      1.00000
     35      -3.0240      1.00000
     36      -2.9931      1.00000
     37      -2.9532      1.00000
     38      -2.9144      1.00000
     39      -2.8170      1.00000
     40      -2.6767      1.00000
     41      -2.6326      1.00000
     42      -2.5383      1.00000
     43      -2.5180      1.00000
     44      -2.1887      1.00000
     45      -2.1695      1.00000
     46      -2.0684      1.00000
     47      -1.8648      1.00000
     48      -1.8458      1.00000
     49      -1.7542      1.00000
     50      -1.7420      1.00000
     51      -1.6428      1.00000
     52      -1.6047      1.00000
     53      -1.5348      1.00000
     54      -1.4729      1.00000
     55      -1.4708      1.00000
     56      -1.3017      1.00000
     57      -0.9253      1.00000
     58      -0.8731      1.00000
     59      -0.8305      1.00000
     60      -0.7497      1.00000
     61      -0.5372      1.00000
     62      -0.4662      1.00000
     63      -0.2300      1.00000
     64      -0.1482      1.00000
     65      -0.0565      0.99960
     66       0.0240      0.85794
     67       0.1256      0.03581
     68       0.4869      0.00000
     69       1.5025      0.00000
     70       2.0341      0.00000
     71       2.1195      0.00000
     72       2.1812      0.00000
     73       3.0042      0.00000
     74       3.0120      0.00000
     75       4.5114      0.00000
     76       4.7114      0.00000
     77       4.8124      0.00000
     78       5.4738      0.00000
     79       6.4146      0.00000
     80       6.8514      0.00000
     81       7.3014      0.00000
     82       7.4368      0.00000
     83       7.4953      0.00000
     84       7.6102      0.00000
     85       7.8349      0.00000
     86       7.9758      0.00000
     87       7.9801      0.00000
     88       8.0012      0.00000
     89       8.3014      0.00000
     90       8.5408      0.00000
     91       9.1295      0.00000
     92       9.4093      0.00000
     93       9.5400      0.00000
     94       9.6589      0.00000
     95       9.7294      0.00000
     96       9.9137      0.00000
     97      10.0213      0.00000
     98      10.0415      0.00000
     99      10.4868      0.00000
    100      10.6512      0.00000
    101      11.0149      0.00000
    102      11.1273      0.00000
    103      11.3768      0.00000
    104      11.6231      0.00000
    105      11.9317      0.00000
    106      12.1576      0.00000
    107      12.3182      0.00000
    108      12.5099      0.00000
    109      12.7025      0.00000
    110      12.7307      0.00000
    111      12.7746      0.00000
    112      12.8463      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8551      1.00000
      2      -7.4274      1.00000
      3      -7.3290      1.00000
      4      -6.6748      1.00000
      5      -6.0977      1.00000
      6      -6.0574      1.00000
      7      -5.7073      1.00000
      8      -5.6464      1.00000
      9      -5.5398      1.00000
     10      -5.5186      1.00000
     11      -5.3901      1.00000
     12      -5.3060      1.00000
     13      -5.0607      1.00000
     14      -5.0168      1.00000
     15      -4.8629      1.00000
     16      -4.7498      1.00000
     17      -4.6593      1.00000
     18      -4.6094      1.00000
     19      -4.4341      1.00000
     20      -4.2849      1.00000
     21      -4.2423      1.00000
     22      -4.1847      1.00000
     23      -4.1366      1.00000
     24      -4.0423      1.00000
     25      -3.9622      1.00000
     26      -3.8006      1.00000
     27      -3.6162      1.00000
     28      -3.5795      1.00000
     29      -3.4882      1.00000
     30      -3.3804      1.00000
     31      -3.3535      1.00000
     32      -3.3138      1.00000
     33      -3.1891      1.00000
     34      -3.0577      1.00000
     35      -3.0330      1.00000
     36      -3.0054      1.00000
     37      -2.9545      1.00000
     38      -2.9237      1.00000
     39      -2.8104      1.00000
     40      -2.6798      1.00000
     41      -2.6566      1.00000
     42      -2.5646      1.00000
     43      -2.5351      1.00000
     44      -2.2245      1.00000
     45      -2.1784      1.00000
     46      -2.1541      1.00000
     47      -1.8621      1.00000
     48      -1.8302      1.00000
     49      -1.7660      1.00000
     50      -1.7421      1.00000
     51      -1.6364      1.00000
     52      -1.5977      1.00000
     53      -1.4738      1.00000
     54      -1.4689      1.00000
     55      -1.4268      1.00000
     56      -1.0658      1.00000
     57      -1.0492      1.00000
     58      -0.9084      1.00000
     59      -0.8555      1.00000
     60      -0.8257      1.00000
     61      -0.5154      1.00000
     62      -0.3762      1.00000
     63      -0.2247      1.00000
     64      -0.1858      1.00000
     65      -0.0551      0.99953
     66       0.0408      0.72482
     67       0.1200      0.05013
     68       0.4748      0.00000
     69       1.5416      0.00000
     70       2.0244      0.00000
     71       2.1107      0.00000
     72       2.1331      0.00000
     73       2.9731      0.00000
     74       3.0220      0.00000
     75       4.5153      0.00000
     76       4.6364      0.00000
     77       4.8165      0.00000
     78       5.4417      0.00000
     79       6.4751      0.00000
     80       6.7681      0.00000
     81       7.4175      0.00000
     82       7.4508      0.00000
     83       7.4706      0.00000
     84       7.4885      0.00000
     85       7.7851      0.00000
     86       7.9771      0.00000
     87       7.9922      0.00000
     88       8.0066      0.00000
     89       8.3017      0.00000
     90       8.6763      0.00000
     91       9.1888      0.00000
     92       9.3778      0.00000
     93       9.5556      0.00000
     94       9.7295      0.00000
     95       9.7851      0.00000
     96       9.8354      0.00000
     97       9.9992      0.00000
     98      10.2440      0.00000
     99      10.5096      0.00000
    100      10.6990      0.00000
    101      11.0862      0.00000
    102      11.2261      0.00000
    103      11.4453      0.00000
    104      11.6858      0.00000
    105      11.8944      0.00000
    106      12.1000      0.00000
    107      12.3865      0.00000
    108      12.4455      0.00000
    109      12.6034      0.00000
    110      12.7172      0.00000
    111      12.8339      0.00000
    112      12.8634      0.00000
 Fermi energy:         0.0619034793

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8439      1.00000
      2      -9.1642      1.00000
      3      -7.5844      1.00000
      4      -7.0369      1.00000
      5      -6.7765      1.00000
      6      -6.5147      1.00000
      7      -6.4923      1.00000
      8      -6.4361      1.00000
      9      -6.3301      1.00000
     10      -6.3277      1.00000
     11      -6.2685      1.00000
     12      -5.9047      1.00000
     13      -5.9008      1.00000
     14      -5.8352      1.00000
     15      -5.7247      1.00000
     16      -5.7091      1.00000
     17      -5.6267      1.00000
     18      -4.6486      1.00000
     19      -4.5320      1.00000
     20      -4.1160      1.00000
     21      -3.9561      1.00000
     22      -3.9113      1.00000
     23      -3.8474      1.00000
     24      -3.6942      1.00000
     25      -3.5210      1.00000
     26      -3.5189      1.00000
     27      -3.4610      1.00000
     28      -3.2760      1.00000
     29      -3.2688      1.00000
     30      -3.1763      1.00000
     31      -3.1739      1.00000
     32      -2.9624      1.00000
     33      -2.8669      1.00000
     34      -2.8014      1.00000
     35      -2.7962      1.00000
     36      -2.3926      1.00000
     37      -2.2446      1.00000
     38      -2.2036      1.00000
     39      -1.8581      1.00000
     40      -1.5243      1.00000
     41      -1.4069      1.00000
     42      -1.3498      1.00000
     43      -1.3341      1.00000
     44      -1.3267      1.00000
     45      -1.2896      1.00000
     46      -1.2370      1.00000
     47      -0.8943      1.00000
     48      -0.7448      1.00000
     49      -0.6620      1.00000
     50      -0.5823      1.00000
     51      -0.3110      1.00000
     52      -0.2780      1.00000
     53      -0.2147      1.00000
     54      -0.1625      1.00000
     55      -0.1540      1.00000
     56      -0.0586      0.99967
     57      -0.0438      0.99860
     58       0.1913      0.00013
     59       0.2016      0.00004
     60       0.2075      0.00002
     61       0.2536      0.00000
     62       0.2875      0.00000
     63       0.2918      0.00000
     64       0.4225      0.00000
     65       0.4585      0.00000
     66       0.4623      0.00000
     67       0.4902      0.00000
     68       0.9925      0.00000
     69       1.1439      0.00000
     70       1.2807      0.00000
     71       1.6269      0.00000
     72       2.7425      0.00000
     73       2.7828      0.00000
     74       2.8108      0.00000
     75       2.8217      0.00000
     76       2.8654      0.00000
     77       2.8864      0.00000
     78       5.2698      0.00000
     79       5.6596      0.00000
     80       5.8681      0.00000
     81       5.8973      0.00000
     82       5.9962      0.00000
     83       6.0866      0.00000
     84       6.1192      0.00000
     85       6.4315      0.00000
     86       6.4837      0.00000
     87       6.8405      0.00000
     88       6.9046      0.00000
     89       7.7791      0.00000
     90       7.9719      0.00000
     91       8.5627      0.00000
     92       9.1937      0.00000
     93       9.4455      0.00000
     94       9.8551      0.00000
     95      10.1838      0.00000
     96      10.6388      0.00000
     97      10.8066      0.00000
     98      10.9329      0.00000
     99      11.0279      0.00000
    100      11.0397      0.00000
    101      11.0923      0.00000
    102      11.1433      0.00000
    103      11.2541      0.00000
    104      11.5602      0.00000
    105      11.9817      0.00000
    106      12.0492      0.00000
    107      12.1200      0.00000
    108      12.2408      0.00000
    109      12.4329      0.00000
    110      12.4854      0.00000
    111      12.5672      0.00000
    112      12.7474      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8425      1.00000
      2      -7.4090      1.00000
      3      -7.3078      1.00000
      4      -6.6806      1.00000
      5      -6.0709      1.00000
      6      -6.0030      1.00000
      7      -5.6742      1.00000
      8      -5.5924      1.00000
      9      -5.5038      1.00000
     10      -5.4844      1.00000
     11      -5.3317      1.00000
     12      -5.2960      1.00000
     13      -4.9730      1.00000
     14      -4.9165      1.00000
     15      -4.7630      1.00000
     16      -4.6777      1.00000
     17      -4.6133      1.00000
     18      -4.5946      1.00000
     19      -4.3752      1.00000
     20      -4.2807      1.00000
     21      -4.1611      1.00000
     22      -4.1295      1.00000
     23      -4.0971      1.00000
     24      -4.0647      1.00000
     25      -3.8920      1.00000
     26      -3.6644      1.00000
     27      -3.6013      1.00000
     28      -3.5474      1.00000
     29      -3.4741      1.00000
     30      -3.3321      1.00000
     31      -3.3121      1.00000
     32      -3.2596      1.00000
     33      -3.1658      1.00000
     34      -3.0201      1.00000
     35      -3.0001      1.00000
     36      -2.9378      1.00000
     37      -2.9189      1.00000
     38      -2.8895      1.00000
     39      -2.7935      1.00000
     40      -2.6203      1.00000
     41      -2.5717      1.00000
     42      -2.4618      1.00000
     43      -2.3961      1.00000
     44      -2.1093      1.00000
     45      -2.0604      1.00000
     46      -2.0075      1.00000
     47      -1.8176      1.00000
     48      -1.7990      1.00000
     49      -1.7253      1.00000
     50      -1.6918      1.00000
     51      -1.6036      1.00000
     52      -1.5399      1.00000
     53      -1.5265      1.00000
     54      -1.4199      1.00000
     55      -1.3840      1.00000
     56      -1.2429      1.00000
     57      -0.8702      1.00000
     58      -0.7996      1.00000
     59      -0.7901      1.00000
     60      -0.6833      1.00000
     61      -0.5017      1.00000
     62      -0.4147      1.00000
     63      -0.1658      1.00000
     64      -0.0834      0.99998
     65       0.0223      0.86888
     66       0.1573      0.00348
     67       0.2017      0.00004
     68       0.5227      0.00000
     69       1.5474      0.00000
     70       2.1064      0.00000
     71       2.1845      0.00000
     72       2.2277      0.00000
     73       3.0316      0.00000
     74       3.0493      0.00000
     75       4.5578      0.00000
     76       4.7157      0.00000
     77       4.8536      0.00000
     78       5.4874      0.00000
     79       6.4081      0.00000
     80       6.8463      0.00000
     81       7.2815      0.00000
     82       7.4368      0.00000
     83       7.5113      0.00000
     84       7.6006      0.00000
     85       7.8008      0.00000
     86       7.8932      0.00000
     87       7.9885      0.00000
     88       8.0279      0.00000
     89       8.3098      0.00000
     90       8.6065      0.00000
     91       9.1900      0.00000
     92       9.4391      0.00000
     93       9.4962      0.00000
     94       9.6391      0.00000
     95       9.7294      0.00000
     96       9.8735      0.00000
     97      10.0048      0.00000
     98      10.0871      0.00000
     99      10.5151      0.00000
    100      10.6393      0.00000
    101      10.9428      0.00000
    102      11.0715      0.00000
    103      11.4549      0.00000
    104      11.5524      0.00000
    105      11.8806      0.00000
    106      12.1179      0.00000
    107      12.2630      0.00000
    108      12.5255      0.00000
    109      12.5887      0.00000
    110      12.7105      0.00000
    111      12.7933      0.00000
    112      12.8589      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8425      1.00000
      2      -7.4067      1.00000
      3      -7.3137      1.00000
      4      -6.6647      1.00000
      5      -6.0607      1.00000
      6      -6.0357      1.00000
      7      -5.6398      1.00000
      8      -5.5651      1.00000
      9      -5.4971      1.00000
     10      -5.4720      1.00000
     11      -5.3359      1.00000
     12      -5.2851      1.00000
     13      -4.9894      1.00000
     14      -4.9151      1.00000
     15      -4.8604      1.00000
     16      -4.7043      1.00000
     17      -4.6174      1.00000
     18      -4.5790      1.00000
     19      -4.3897      1.00000
     20      -4.2993      1.00000
     21      -4.1489      1.00000
     22      -4.1256      1.00000
     23      -4.1115      1.00000
     24      -4.0217      1.00000
     25      -3.8101      1.00000
     26      -3.6839      1.00000
     27      -3.6022      1.00000
     28      -3.5485      1.00000
     29      -3.4646      1.00000
     30      -3.3357      1.00000
     31      -3.3264      1.00000
     32      -3.2653      1.00000
     33      -3.1725      1.00000
     34      -3.0213      1.00000
     35      -2.9890      1.00000
     36      -2.9515      1.00000
     37      -2.9164      1.00000
     38      -2.8781      1.00000
     39      -2.7676      1.00000
     40      -2.6316      1.00000
     41      -2.5699      1.00000
     42      -2.4863      1.00000
     43      -2.4595      1.00000
     44      -2.1007      1.00000
     45      -2.0580      1.00000
     46      -1.9940      1.00000
     47      -1.8192      1.00000
     48      -1.8008      1.00000
     49      -1.7271      1.00000
     50      -1.6792      1.00000
     51      -1.6048      1.00000
     52      -1.5505      1.00000
     53      -1.4999      1.00000
     54      -1.4229      1.00000
     55      -1.4047      1.00000
     56      -1.2402      1.00000
     57      -0.8677      1.00000
     58      -0.7857      1.00000
     59      -0.7827      1.00000
     60      -0.6904      1.00000
     61      -0.4897      1.00000
     62      -0.4044      1.00000
     63      -0.1788      1.00000
     64      -0.0912      0.99999
     65       0.0130      0.91674
     66       0.1507      0.00602
     67       0.2138      0.00001
     68       0.5410      0.00000
     69       1.5534      0.00000
     70       2.1079      0.00000
     71       2.1809      0.00000
     72       2.2333      0.00000
     73       3.0261      0.00000
     74       3.0500      0.00000
     75       4.5345      0.00000
     76       4.7435      0.00000
     77       4.8489      0.00000
     78       5.5056      0.00000
     79       6.4212      0.00000
     80       6.8403      0.00000
     81       7.2883      0.00000
     82       7.4737      0.00000
     83       7.5295      0.00000
     84       7.6006      0.00000
     85       7.7864      0.00000
     86       7.9211      0.00000
     87       7.9859      0.00000
     88       8.0042      0.00000
     89       8.3242      0.00000
     90       8.5557      0.00000
     91       9.1327      0.00000
     92       9.4003      0.00000
     93       9.5389      0.00000
     94       9.6502      0.00000
     95       9.7151      0.00000
     96       9.8982      0.00000
     97      10.0075      0.00000
     98      10.0285      0.00000
     99      10.4839      0.00000
    100      10.6456      0.00000
    101      10.9589      0.00000
    102      11.0511      0.00000
    103      11.3597      0.00000
    104      11.6205      0.00000
    105      11.9327      0.00000
    106      12.1583      0.00000
    107      12.3082      0.00000
    108      12.4988      0.00000
    109      12.6846      0.00000
    110      12.7156      0.00000
    111      12.7604      0.00000
    112      12.8574      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8427      1.00000
      2      -7.4077      1.00000
      3      -7.3071      1.00000
      4      -6.6632      1.00000
      5      -6.0794      1.00000
      6      -6.0320      1.00000
      7      -5.6571      1.00000
      8      -5.5835      1.00000
      9      -5.4997      1.00000
     10      -5.4748      1.00000
     11      -5.3455      1.00000
     12      -5.2590      1.00000
     13      -4.9743      1.00000
     14      -4.9120      1.00000
     15      -4.8076      1.00000
     16      -4.7078      1.00000
     17      -4.6185      1.00000
     18      -4.5716      1.00000
     19      -4.3925      1.00000
     20      -4.2322      1.00000
     21      -4.1868      1.00000
     22      -4.1180      1.00000
     23      -4.0997      1.00000
     24      -3.9737      1.00000
     25      -3.9113      1.00000
     26      -3.7434      1.00000
     27      -3.5867      1.00000
     28      -3.5232      1.00000
     29      -3.4549      1.00000
     30      -3.3282      1.00000
     31      -3.3249      1.00000
     32      -3.2600      1.00000
     33      -3.1629      1.00000
     34      -3.0151      1.00000
     35      -2.9944      1.00000
     36      -2.9632      1.00000
     37      -2.9176      1.00000
     38      -2.8885      1.00000
     39      -2.7613      1.00000
     40      -2.6427      1.00000
     41      -2.6083      1.00000
     42      -2.5167      1.00000
     43      -2.4559      1.00000
     44      -2.1661      1.00000
     45      -2.0752      1.00000
     46      -2.0289      1.00000
     47      -1.8096      1.00000
     48      -1.7965      1.00000
     49      -1.7172      1.00000
     50      -1.6968      1.00000
     51      -1.5996      1.00000
     52      -1.5413      1.00000
     53      -1.4177      1.00000
     54      -1.4146      1.00000
     55      -1.3864      1.00000
     56      -1.0024      1.00000
     57      -0.9876      1.00000
     58      -0.8435      1.00000
     59      -0.7776      1.00000
     60      -0.7755      1.00000
     61      -0.4625      1.00000
     62      -0.3271      1.00000
     63      -0.1703      1.00000
     64      -0.1268      1.00000
     65       0.0157      0.90420
     66       0.1588      0.00306
     67       0.2111      0.00001
     68       0.5282      0.00000
     69       1.5910      0.00000
     70       2.0860      0.00000
     71       2.1733      0.00000
     72       2.1927      0.00000
     73       2.9947      0.00000
     74       3.0596      0.00000
     75       4.5426      0.00000
     76       4.6598      0.00000
     77       4.8547      0.00000
     78       5.4770      0.00000
     79       6.4811      0.00000
     80       6.7611      0.00000
     81       7.4187      0.00000
     82       7.4460      0.00000
     83       7.4902      0.00000
     84       7.5190      0.00000
     85       7.7309      0.00000
     86       7.9146      0.00000
     87       7.9956      0.00000
     88       8.0286      0.00000
     89       8.3242      0.00000
     90       8.6931      0.00000
     91       9.1716      0.00000
     92       9.3756      0.00000
     93       9.5627      0.00000
     94       9.7100      0.00000
     95       9.7872      0.00000
     96       9.8041      0.00000
     97       9.9882      0.00000
     98      10.2346      0.00000
     99      10.5011      0.00000
    100      10.6965      0.00000
    101      11.0062      0.00000
    102      11.1568      0.00000
    103      11.4505      0.00000
    104      11.6859      0.00000
    105      11.8871      0.00000
    106      12.0977      0.00000
    107      12.3880      0.00000
    108      12.4265      0.00000
    109      12.6023      0.00000
    110      12.6964      0.00000
    111      12.8199      0.00000
    112      12.8735      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.003  -0.007  -0.001  -6.792   0.004  -0.003
  0.005  -6.519   0.003  -0.002  -0.012   0.004  -6.621   0.003
 -0.003   0.003  -6.505   0.006  -0.003  -0.003   0.003  -6.607
 -0.007  -0.002   0.006  -6.520   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.694  -0.001  -0.012  -0.003
 -6.792   0.004  -0.003  -0.006  -0.001  -6.873   0.004  -0.003
  0.004  -6.621   0.003  -0.002  -0.012   0.004  -6.707   0.003
 -0.003   0.003  -6.607   0.006  -0.003  -0.003   0.003  -6.693
 -0.006  -0.002   0.006  -6.622   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.791  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.005   0.001  -0.005   0.001  -6.773   0.005   0.001
  0.005  -6.504   0.003  -0.000  -0.012   0.005  -6.606   0.003
  0.001   0.003  -6.482   0.005   0.000   0.001   0.003  -6.585
 -0.005  -0.000   0.005  -6.503   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.677   0.001  -0.012   0.000
 -6.773   0.005   0.001  -0.005   0.001  -6.855   0.005   0.001
  0.005  -6.606   0.003  -0.000  -0.012   0.005  -6.692   0.003
  0.001   0.003  -6.585   0.005   0.000   0.001   0.003  -6.672
 -0.005  -0.000   0.005  -6.605   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.775   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.551   0.016  -0.064  -0.183  -0.006  -1.717  -0.011   0.043   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.016   4.616   0.070  -0.055  -0.213  -0.008  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.467   0.127  -0.035   0.046  -0.046  -2.924  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.575   0.011   0.021   0.037  -0.080  -2.656  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.035   0.011   2.551   0.004   0.028   0.023  -0.008  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.717  -0.008   0.046   0.021   0.004   2.475   0.006  -0.031   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.037   0.028   0.006   2.638   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.043  -0.044  -2.924  -0.080   0.023  -0.031   0.029   3.160   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.082  -2.656  -0.008   0.108  -0.025   0.053   2.619   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.024  -0.005  -1.716  -0.003   0.093  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.833  -0.027   0.001   2.418  -0.503   0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.058  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.001   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.189   0.027   0.120   0.031   0.063  -0.120  -0.017  -0.074  -0.019  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.005   0.035   0.009  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.120   0.005   0.191  -0.007   0.081  -0.081  -0.003  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.007   0.094   0.025  -0.020  -0.022   0.004  -0.054  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.009   0.081   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.003   0.000
 -0.120  -0.018  -0.081  -0.020  -0.043   0.070   0.011   0.048   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.050   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.054  -0.015   0.011   0.014  -0.003   0.027   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.055  -0.017  -0.070   0.029   0.003   0.033   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.150        -0.106
    CHARGE:  cpu time      0.3777: real time      0.3777
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7255: real time      2.7260
    STRESS:  cpu time      4.4911: real time      4.4916
    FORCOR:  cpu time      0.0703: real time      0.0703
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1119: real time      0.1120
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35566.15682 35486.14664-42233.04876     0.00741    -0.23079    24.41855
  Hartree 37568.13904 37553.00934-36826.84886     0.12323     0.04423     3.73069
  E(xc)    -562.80933  -563.18259  -568.86076     0.00318    -0.01058     0.12013
  Local  -75347.11955-75276.14913 76729.24664    -0.30334    -0.07162   -21.51854
  n-local    19.33264    19.53869    19.30026     0.04700    -0.00029    -0.26495
  augment   623.14517   624.82918   665.84106    -0.06904     0.09294    -0.48153
  Kinetic  1842.92561  1865.95252  1953.16274     0.19928     0.21808    -6.04211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.10692   -18.73268     9.91499     0.00771     0.04195    -0.03776
  in kB     -56.03447   -54.93693    29.07749     0.02261     0.12304    -0.11073
  external pressure =      -27.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.627E-01 0.218E-01 0.187E+04   -.103E+00 -.418E-01 -.187E+04   0.264E-01 0.157E-01 -.118E+01   0.132E-03 0.265E-03 0.464E-01
   -.468E-01 -.187E-01 0.187E+04   0.102E+00 -.356E-01 -.187E+04   -.308E-01 0.337E-01 -.118E+01   -.135E-03 0.334E-03 0.464E-01
   -.297E-01 -.440E-01 0.187E+04   0.514E-02 0.979E-01 -.187E+04   0.157E-01 -.330E-01 -.125E+01   0.628E-04 -.383E-03 0.462E-01
   0.497E-01 0.683E-02 0.187E+04   -.611E-02 -.199E-01 -.187E+04   -.217E-01 0.933E-02 -.232E+01   -.595E-05 -.215E-03 0.460E-01
   0.407E+00 0.167E+01 0.116E+03   -.419E+00 -.207E+01 -.116E+03   -.142E-02 0.393E+00 0.922E+00   -.282E-03 0.225E-02 0.945E-01
   -.643E-01 -.439E+00 0.117E+03   0.804E-01 0.420E+00 -.117E+03   -.185E-01 0.354E-01 0.992E+00   0.294E-03 0.975E-04 0.962E-01
   -.163E+01 -.851E+00 0.117E+03   0.196E+01 0.107E+01 -.117E+03   -.334E+00 -.228E+00 0.792E+00   -.180E-02 -.988E-03 0.946E-01
   0.200E+01 -.567E+00 0.117E+03   -.230E+01 0.742E+00 -.117E+03   0.278E+00 -.189E+00 0.903E+00   0.189E-02 -.136E-02 0.939E-01
   -.571E+00 0.566E+00 -.148E+04   0.757E+00 -.558E+00 0.148E+04   -.176E+00 -.273E-02 -.231E+01   0.314E-02 0.563E-03 0.380E-01
   -.166E+01 -.143E+01 -.160E+04   0.152E+01 0.134E+01 0.160E+04   0.152E+00 0.838E-01 0.647E+00   0.674E-02 -.120E-03 0.401E-01
   -.152E+01 0.131E+00 -.160E+04   0.141E+01 -.114E+00 0.160E+04   0.103E+00 -.596E-02 0.102E+01   0.218E-02 0.102E-02 0.392E-01
   0.132E+01 0.129E+01 -.161E+04   -.130E+01 -.118E+01 0.161E+04   -.366E-01 -.115E+00 0.101E+01   0.134E-02 -.480E-02 0.393E-01
   0.470E+02 -.106E+01 -.139E+04   -.859E+02 0.183E+01 0.140E+04   0.388E+02 -.775E+00 -.115E+02   0.127E-01 0.131E-02 -.827E-02
   -.765E+02 0.136E+01 -.248E+03   0.842E+02 -.150E+01 0.251E+03   -.762E+01 0.137E+00 -.278E+01   0.231E-03 0.758E-04 -.266E-02
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.641E+00 0.155E+02   -.284E-13 0.289E-14 -.114E-11   0.312E+02 -.639E+00 -.163E+02   0.265E-01 -.195E-02 0.710E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013113     -0.004058     -0.946396
      4.15779      0.80017      8.00000         0.024171     -0.020297     -0.928929
      2.77186      3.20067      8.00000        -0.008516      0.020504     -0.994515
      5.54372      3.20067      8.00000         0.022104     -0.004012     -1.574967
      5.54372      1.60033     10.26321        -0.013217      0.003570      1.159036
      2.77186      1.60033     10.26321        -0.001746      0.016535      0.987896
      6.92965      4.00083     10.26321        -0.002284     -0.008090      1.152976
      4.15779      4.00083     10.26321        -0.012968     -0.014659      1.119286
      5.52550      0.00465     12.73227         0.013859      0.005981      0.003226
      2.75237      0.00316     12.65993         0.010250     -0.000665      0.006815
      6.91015      2.40616     12.66320        -0.006080      0.011766      0.007683
      4.14150      2.40676     12.66651        -0.008445     -0.006563      0.007360
      5.44986      0.01254     14.71830        -0.017180      0.001620      0.014426
      3.60658      4.79671     15.03008         0.013165     -0.001633     -0.013895
 -----------------------------------------------------------------------------------
    total drift:                               -0.003478      0.000689      0.003762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26707404 eV

  energy  without entropy=      -80.24168825  energy(sigma->0) =      -80.25438115
 d Force = 0.1100475E-05[-0.101E-05, 0.321E-05]  d Energy = 0.4806912E-05-0.371E-05
 d Force =-0.2914197E+00[-0.291E+00,-0.291E+00]  d Ewald  =-0.2914197E+00-0.713E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0504: real time      3.0508


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0013
    WAVPRE:  cpu time      0.3183: real time      0.3184
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3389: real time      0.3389
     LOOP+:  cpu time     31.4417: real time     31.4484


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.9015: real time      2.9017
     EDDAV:  cpu time      2.3130: real time      2.3135
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3342: real time      0.3342
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      5.7609: real time      5.7617

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3810128E-06  (-0.1107005E-04)
 number of electron     127.0000012 magnetization       1.1495614
 augmentation part       37.9333692 magnetization       0.5971714

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039135 electrons x Angstroem
 Tr[quadrupol]      -637.348849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000254 eV
 added-field ion interaction         -0.488161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55247E-03    rms(broyden)= 0.55214E-03
  rms(prec ) = 0.62918E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63425237
  Ewald energy   TEWEN  =     28819.19865016
  -Hartree energ DENC   =    -38294.36294825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00472128
  PAW double counting   =     11051.73329039   -10745.54498583
  entropy T*S    EENTRO =        -0.02540919
  eigenvalues    EBANDS =      -443.12261711
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707335 eV

  energy without entropy =      -80.24166416  energy(sigma->0) =      -80.25436876


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.9011: real time      2.9017
     EDDAV:  cpu time      2.2950: real time      2.2953
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3329: real time      0.3330
    MIXING:  cpu time      0.1024: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time      5.7429: real time      5.7439

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4338632E-05  (-0.5810498E-06)
 number of electron     127.0000012 magnetization       1.1495381
 augmentation part       37.9332356 magnetization       0.5975239

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039523 electrons x Angstroem
 Tr[quadrupol]      -637.348989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000259 eV
 added-field ion interaction         -0.493007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15395E-02    rms(broyden)= 0.15395E-02
  rms(prec ) = 0.20083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2639
  0.2639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62940100
  Ewald energy   TEWEN  =     28819.19865016
  -Hartree energ DENC   =    -38294.37439706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00476124
  PAW double counting   =     11051.74846937   -10745.56011074
  entropy T*S    EENTRO =        -0.02536325
  eigenvalues    EBANDS =      -443.10646123
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707769 eV

  energy without entropy =      -80.24171444  energy(sigma->0) =      -80.25439606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9050: real time      2.9054
     EDDAV:  cpu time      1.8967: real time      1.8975
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3317: real time      0.3318
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.3493: real time      5.3507

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2798661E-05  (-0.3095691E-06)
 number of electron     127.0000012 magnetization       1.1495182
 augmentation part       37.9333587 magnetization       0.5973349

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039154 electrons x Angstroem
 Tr[quadrupol]      -637.348822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000254 eV
 added-field ion interaction         -0.488399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30231E-03    rms(broyden)= 0.30227E-03
  rms(prec ) = 0.41435E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2729
  0.3599  0.1860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63401399
  Ewald energy   TEWEN  =     28819.19865016
  -Hartree energ DENC   =    -38294.36520347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00473490
  PAW double counting   =     11051.74105559   -10745.55274621
  entropy T*S    EENTRO =        -0.02540388
  eigenvalues    EBANDS =      -443.12014880
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707489 eV

  energy without entropy =      -80.24167101  energy(sigma->0) =      -80.25437295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.9071: real time      2.9076
     EDDAV:  cpu time      1.8374: real time      1.8377
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8557: real time      4.8567

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1134977E-06  (-0.3430759E-07)
 number of electron     127.0000012 magnetization       1.1495182
 augmentation part       37.9333587 magnetization       0.5973349

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039240 electrons x Angstroem
 Tr[quadrupol]      -637.348693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000255 eV
 added-field ion interaction         -0.489474 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63293753
  Ewald energy   TEWEN  =     28819.19865016
  -Hartree energ DENC   =    -38294.36348932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00474034
  PAW double counting   =     11051.73819678   -10745.54987703
  entropy T*S    EENTRO =        -0.02540038
  eigenvalues    EBANDS =      -443.12080569
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707478 eV

  energy without entropy =      -80.24167440  energy(sigma->0) =      -80.25437459


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7425       2 -73.7514       3 -73.7508       4 -73.7750       5 -74.1277
       6 -73.9496       7 -74.1261       8 -74.1212       9 -74.6418      10 -73.6400
      11 -73.6388      12 -73.6268      13 -75.2069      14 -38.9769
 
 
 
 E-fermi :   0.0619     XC(G=0):  -5.6228     alpha+bet : -5.6950

 val. band max:        0.0408589823   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0629047860   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0220458036
 Fermi energy:         0.0618997257

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8572      1.00000
      2      -9.1807      1.00000
      3      -7.5917      1.00000
      4      -7.0820      1.00000
      5      -6.8097      1.00000
      6      -6.5979      1.00000
      7      -6.5826      1.00000
      8      -6.5023      1.00000
      9      -6.3630      1.00000
     10      -6.3603      1.00000
     11      -6.3048      1.00000
     12      -5.9229      1.00000
     13      -5.9185      1.00000
     14      -5.8533      1.00000
     15      -5.7815      1.00000
     16      -5.7670      1.00000
     17      -5.6848      1.00000
     18      -4.6723      1.00000
     19      -4.5527      1.00000
     20      -4.1404      1.00000
     21      -4.0068      1.00000
     22      -3.9737      1.00000
     23      -3.9154      1.00000
     24      -3.7702      1.00000
     25      -3.6439      1.00000
     26      -3.6430      1.00000
     27      -3.5223      1.00000
     28      -3.3293      1.00000
     29      -3.3244      1.00000
     30      -3.2022      1.00000
     31      -3.2003      1.00000
     32      -2.9883      1.00000
     33      -2.9340      1.00000
     34      -2.8662      1.00000
     35      -2.8557      1.00000
     36      -2.4287      1.00000
     37      -2.2680      1.00000
     38      -2.2290      1.00000
     39      -1.9275      1.00000
     40      -1.5565      1.00000
     41      -1.4539      1.00000
     42      -1.4194      1.00000
     43      -1.4051      1.00000
     44      -1.3701      1.00000
     45      -1.3486      1.00000
     46      -1.3093      1.00000
     47      -0.9383      1.00000
     48      -0.7760      1.00000
     49      -0.6917      1.00000
     50      -0.6285      1.00000
     51      -0.3795      1.00000
     52      -0.3430      1.00000
     53      -0.2695      1.00000
     54      -0.2109      1.00000
     55      -0.2043      1.00000
     56      -0.1227      1.00000
     57      -0.1095      1.00000
     58       0.0326      0.79635
     59       0.0629      0.48866
     60       0.0655      0.45970
     61       0.2049      0.00003
     62       0.2519      0.00000
     63       0.2560      0.00000
     64       0.3784      0.00000
     65       0.3791      0.00000
     66       0.3795      0.00000
     67       0.4666      0.00000
     68       0.9746      0.00000
     69       1.1364      0.00000
     70       1.2703      0.00000
     71       1.6106      0.00000
     72       2.7097      0.00000
     73       2.7393      0.00000
     74       2.7710      0.00000
     75       2.7805      0.00000
     76       2.8091      0.00000
     77       2.8462      0.00000
     78       5.2789      0.00000
     79       5.6640      0.00000
     80       5.8466      0.00000
     81       5.8682      0.00000
     82       5.9371      0.00000
     83       6.0613      0.00000
     84       6.0942      0.00000
     85       6.4247      0.00000
     86       6.4893      0.00000
     87       6.7955      0.00000
     88       6.8532      0.00000
     89       7.7517      0.00000
     90       7.9987      0.00000
     91       8.5618      0.00000
     92       9.1839      0.00000
     93       9.4330      0.00000
     94       9.8430      0.00000
     95      10.1600      0.00000
     96      10.6195      0.00000
     97      10.7965      0.00000
     98      10.9333      0.00000
     99      11.0257      0.00000
    100      11.0364      0.00000
    101      11.0893      0.00000
    102      11.1424      0.00000
    103      11.2658      0.00000
    104      11.5605      0.00000
    105      11.9922      0.00000
    106      12.0727      0.00000
    107      12.1428      0.00000
    108      12.2767      0.00000
    109      12.4610      0.00000
    110      12.5212      0.00000
    111      12.6083      0.00000
    112      12.7925      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8558      1.00000
      2      -7.4291      1.00000
      3      -7.3303      1.00000
      4      -6.6924      1.00000
      5      -6.0915      1.00000
      6      -6.0278      1.00000
      7      -5.7248      1.00000
      8      -5.6595      1.00000
      9      -5.5416      1.00000
     10      -5.5301      1.00000
     11      -5.3771      1.00000
     12      -5.3428      1.00000
     13      -5.0585      1.00000
     14      -5.0211      1.00000
     15      -4.8171      1.00000
     16      -4.7225      1.00000
     17      -4.6522      1.00000
     18      -4.6330      1.00000
     19      -4.4096      1.00000
     20      -4.3105      1.00000
     21      -4.2334      1.00000
     22      -4.1910      1.00000
     23      -4.1590      1.00000
     24      -4.1167      1.00000
     25      -3.9580      1.00000
     26      -3.7177      1.00000
     27      -3.6335      1.00000
     28      -3.5959      1.00000
     29      -3.5131      1.00000
     30      -3.3816      1.00000
     31      -3.3413      1.00000
     32      -3.3116      1.00000
     33      -3.1924      1.00000
     34      -3.0615      1.00000
     35      -3.0352      1.00000
     36      -2.9803      1.00000
     37      -2.9555      1.00000
     38      -2.9249      1.00000
     39      -2.8416      1.00000
     40      -2.6647      1.00000
     41      -2.6400      1.00000
     42      -2.5415      1.00000
     43      -2.4272      1.00000
     44      -2.1903      1.00000
     45      -2.1684      1.00000
     46      -2.0882      1.00000
     47      -1.8590      1.00000
     48      -1.8455      1.00000
     49      -1.7648      1.00000
     50      -1.7437      1.00000
     51      -1.6424      1.00000
     52      -1.5963      1.00000
     53      -1.5600      1.00000
     54      -1.4708      1.00000
     55      -1.4473      1.00000
     56      -1.3042      1.00000
     57      -0.9283      1.00000
     58      -0.8878      1.00000
     59      -0.8372      1.00000
     60      -0.7432      1.00000
     61      -0.5484      1.00000
     62      -0.4764      1.00000
     63      -0.2195      1.00000
     64      -0.1383      1.00000
     65      -0.0493      0.99917
     66       0.0338      0.78677
     67       0.1070      0.10122
     68       0.4691      0.00000
     69       1.4975      0.00000
     70       2.0326      0.00000
     71       2.1195      0.00000
     72       2.1765      0.00000
     73       3.0070      0.00000
     74       3.0130      0.00000
     75       4.5358      0.00000
     76       4.6842      0.00000
     77       4.8155      0.00000
     78       5.4530      0.00000
     79       6.4020      0.00000
     80       6.8520      0.00000
     81       7.2942      0.00000
     82       7.3979      0.00000
     83       7.4772      0.00000
     84       7.6013      0.00000
     85       7.8353      0.00000
     86       7.9473      0.00000
     87       7.9815      0.00000
     88       8.0120      0.00000
     89       8.2875      0.00000
     90       8.5910      0.00000
     91       9.1928      0.00000
     92       9.4433      0.00000
     93       9.4874      0.00000
     94       9.6520      0.00000
     95       9.7270      0.00000
     96       9.8809      0.00000
     97      10.0148      0.00000
     98      10.0955      0.00000
     99      10.5122      0.00000
    100      10.6473      0.00000
    101      10.9923      0.00000
    102      11.1258      0.00000
    103      11.4553      0.00000
    104      11.5510      0.00000
    105      11.8890      0.00000
    106      12.1143      0.00000
    107      12.2636      0.00000
    108      12.5335      0.00000
    109      12.5961      0.00000
    110      12.7225      0.00000
    111      12.7960      0.00000
    112      12.8568      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8558      1.00000
      2      -7.4263      1.00000
      3      -7.3360      1.00000
      4      -6.6763      1.00000
      5      -6.0804      1.00000
      6      -6.0621      1.00000
      7      -5.6935      1.00000
      8      -5.6268      1.00000
      9      -5.5347      1.00000
     10      -5.5173      1.00000
     11      -5.3809      1.00000
     12      -5.3317      1.00000
     13      -5.0688      1.00000
     14      -5.0210      1.00000
     15      -4.9192      1.00000
     16      -4.7470      1.00000
     17      -4.6552      1.00000
     18      -4.6174      1.00000
     19      -4.4428      1.00000
     20      -4.3285      1.00000
     21      -4.2209      1.00000
     22      -4.1849      1.00000
     23      -4.1428      1.00000
     24      -4.1048      1.00000
     25      -3.8709      1.00000
     26      -3.7298      1.00000
     27      -3.6281      1.00000
     28      -3.6031      1.00000
     29      -3.5032      1.00000
     30      -3.3801      1.00000
     31      -3.3650      1.00000
     32      -3.3196      1.00000
     33      -3.1993      1.00000
     34      -3.0624      1.00000
     35      -3.0241      1.00000
     36      -2.9929      1.00000
     37      -2.9532      1.00000
     38      -2.9143      1.00000
     39      -2.8170      1.00000
     40      -2.6767      1.00000
     41      -2.6326      1.00000
     42      -2.5382      1.00000
     43      -2.5184      1.00000
     44      -2.1888      1.00000
     45      -2.1695      1.00000
     46      -2.0686      1.00000
     47      -1.8650      1.00000
     48      -1.8460      1.00000
     49      -1.7545      1.00000
     50      -1.7422      1.00000
     51      -1.6428      1.00000
     52      -1.6048      1.00000
     53      -1.5352      1.00000
     54      -1.4726      1.00000
     55      -1.4706      1.00000
     56      -1.3017      1.00000
     57      -0.9254      1.00000
     58      -0.8732      1.00000
     59      -0.8307      1.00000
     60      -0.7499      1.00000
     61      -0.5373      1.00000
     62      -0.4663      1.00000
     63      -0.2301      1.00000
     64      -0.1482      1.00000
     65      -0.0566      0.99960
     66       0.0241      0.85749
     67       0.1255      0.03592
     68       0.4866      0.00000
     69       1.5024      0.00000
     70       2.0340      0.00000
     71       2.1195      0.00000
     72       2.1812      0.00000
     73       3.0041      0.00000
     74       3.0120      0.00000
     75       4.5112      0.00000
     76       4.7113      0.00000
     77       4.8123      0.00000
     78       5.4736      0.00000
     79       6.4126      0.00000
     80       6.8473      0.00000
     81       7.2968      0.00000
     82       7.4365      0.00000
     83       7.4952      0.00000
     84       7.6045      0.00000
     85       7.8251      0.00000
     86       7.9689      0.00000
     87       7.9792      0.00000
     88       7.9912      0.00000
     89       8.3009      0.00000
     90       8.5394      0.00000
     91       9.1268      0.00000
     92       9.4057      0.00000
     93       9.5369      0.00000
     94       9.6544      0.00000
     95       9.7239      0.00000
     96       9.9068      0.00000
     97      10.0159      0.00000
     98      10.0352      0.00000
     99      10.4832      0.00000
    100      10.6480      0.00000
    101      11.0021      0.00000
    102      11.1120      0.00000
    103      11.3716      0.00000
    104      11.6187      0.00000
    105      11.9292      0.00000
    106      12.1543      0.00000
    107      12.3145      0.00000
    108      12.5052      0.00000
    109      12.6967      0.00000
    110      12.7246      0.00000
    111      12.7712      0.00000
    112      12.8444      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8560      1.00000
      2      -7.4275      1.00000
      3      -7.3290      1.00000
      4      -6.6751      1.00000
      5      -6.0979      1.00000
      6      -6.0574      1.00000
      7      -5.7073      1.00000
      8      -5.6465      1.00000
      9      -5.5397      1.00000
     10      -5.5185      1.00000
     11      -5.3902      1.00000
     12      -5.3060      1.00000
     13      -5.0607      1.00000
     14      -5.0168      1.00000
     15      -4.8630      1.00000
     16      -4.7498      1.00000
     17      -4.6594      1.00000
     18      -4.6095      1.00000
     19      -4.4343      1.00000
     20      -4.2851      1.00000
     21      -4.2424      1.00000
     22      -4.1848      1.00000
     23      -4.1367      1.00000
     24      -4.0424      1.00000
     25      -3.9623      1.00000
     26      -3.8007      1.00000
     27      -3.6165      1.00000
     28      -3.5796      1.00000
     29      -3.4885      1.00000
     30      -3.3802      1.00000
     31      -3.3536      1.00000
     32      -3.3137      1.00000
     33      -3.1891      1.00000
     34      -3.0576      1.00000
     35      -3.0330      1.00000
     36      -3.0052      1.00000
     37      -2.9545      1.00000
     38      -2.9236      1.00000
     39      -2.8103      1.00000
     40      -2.6800      1.00000
     41      -2.6567      1.00000
     42      -2.5648      1.00000
     43      -2.5350      1.00000
     44      -2.2246      1.00000
     45      -2.1784      1.00000
     46      -2.1542      1.00000
     47      -1.8623      1.00000
     48      -1.8305      1.00000
     49      -1.7662      1.00000
     50      -1.7424      1.00000
     51      -1.6364      1.00000
     52      -1.5978      1.00000
     53      -1.4737      1.00000
     54      -1.4687      1.00000
     55      -1.4271      1.00000
     56      -1.0659      1.00000
     57      -1.0494      1.00000
     58      -0.9084      1.00000
     59      -0.8556      1.00000
     60      -0.8259      1.00000
     61      -0.5154      1.00000
     62      -0.3765      1.00000
     63      -0.2247      1.00000
     64      -0.1858      1.00000
     65      -0.0552      0.99954
     66       0.0409      0.72412
     67       0.1200      0.05030
     68       0.4744      0.00000
     69       1.5415      0.00000
     70       2.0242      0.00000
     71       2.1107      0.00000
     72       2.1330      0.00000
     73       2.9730      0.00000
     74       3.0220      0.00000
     75       4.5152      0.00000
     76       4.6364      0.00000
     77       4.8165      0.00000
     78       5.4415      0.00000
     79       6.4733      0.00000
     80       6.7639      0.00000
     81       7.4155      0.00000
     82       7.4468      0.00000
     83       7.4676      0.00000
     84       7.4876      0.00000
     85       7.7747      0.00000
     86       7.9706      0.00000
     87       7.9817      0.00000
     88       8.0054      0.00000
     89       8.3013      0.00000
     90       8.6753      0.00000
     91       9.1844      0.00000
     92       9.3753      0.00000
     93       9.5530      0.00000
     94       9.7229      0.00000
     95       9.7831      0.00000
     96       9.8231      0.00000
     97       9.9942      0.00000
     98      10.2411      0.00000
     99      10.5048      0.00000
    100      10.6953      0.00000
    101      11.0694      0.00000
    102      11.2143      0.00000
    103      11.4432      0.00000
    104      11.6818      0.00000
    105      11.8891      0.00000
    106      12.0956      0.00000
    107      12.3840      0.00000
    108      12.4405      0.00000
    109      12.5991      0.00000
    110      12.7108      0.00000
    111      12.8314      0.00000
    112      12.8615      0.00000
 Fermi energy:         0.0618997257

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8448      1.00000
      2      -9.1642      1.00000
      3      -7.5846      1.00000
      4      -7.0369      1.00000
      5      -6.7768      1.00000
      6      -6.5147      1.00000
      7      -6.4923      1.00000
      8      -6.4361      1.00000
      9      -6.3301      1.00000
     10      -6.3277      1.00000
     11      -6.2684      1.00000
     12      -5.9049      1.00000
     13      -5.9010      1.00000
     14      -5.8355      1.00000
     15      -5.7248      1.00000
     16      -5.7091      1.00000
     17      -5.6266      1.00000
     18      -4.6489      1.00000
     19      -4.5322      1.00000
     20      -4.1161      1.00000
     21      -3.9561      1.00000
     22      -3.9113      1.00000
     23      -3.8475      1.00000
     24      -3.6944      1.00000
     25      -3.5210      1.00000
     26      -3.5189      1.00000
     27      -3.4610      1.00000
     28      -3.2761      1.00000
     29      -3.2688      1.00000
     30      -3.1764      1.00000
     31      -3.1740      1.00000
     32      -2.9625      1.00000
     33      -2.8670      1.00000
     34      -2.8014      1.00000
     35      -2.7962      1.00000
     36      -2.3927      1.00000
     37      -2.2446      1.00000
     38      -2.2038      1.00000
     39      -1.8582      1.00000
     40      -1.5245      1.00000
     41      -1.4071      1.00000
     42      -1.3498      1.00000
     43      -1.3341      1.00000
     44      -1.3269      1.00000
     45      -1.2896      1.00000
     46      -1.2370      1.00000
     47      -0.8945      1.00000
     48      -0.7450      1.00000
     49      -0.6622      1.00000
     50      -0.5823      1.00000
     51      -0.3108      1.00000
     52      -0.2779      1.00000
     53      -0.2148      1.00000
     54      -0.1626      1.00000
     55      -0.1541      1.00000
     56      -0.0586      0.99967
     57      -0.0438      0.99860
     58       0.1913      0.00013
     59       0.2014      0.00004
     60       0.2073      0.00002
     61       0.2536      0.00000
     62       0.2871      0.00000
     63       0.2914      0.00000
     64       0.4228      0.00000
     65       0.4589      0.00000
     66       0.4627      0.00000
     67       0.4897      0.00000
     68       0.9924      0.00000
     69       1.1438      0.00000
     70       1.2806      0.00000
     71       1.6266      0.00000
     72       2.7422      0.00000
     73       2.7827      0.00000
     74       2.8106      0.00000
     75       2.8218      0.00000
     76       2.8653      0.00000
     77       2.8865      0.00000
     78       5.2704      0.00000
     79       5.6597      0.00000
     80       5.8675      0.00000
     81       5.8970      0.00000
     82       5.9966      0.00000
     83       6.0870      0.00000
     84       6.1194      0.00000
     85       6.4364      0.00000
     86       6.4840      0.00000
     87       6.8405      0.00000
     88       6.9045      0.00000
     89       7.7794      0.00000
     90       7.9717      0.00000
     91       8.5655      0.00000
     92       9.1936      0.00000
     93       9.4454      0.00000
     94       9.8553      0.00000
     95      10.1837      0.00000
     96      10.6386      0.00000
     97      10.8069      0.00000
     98      10.9334      0.00000
     99      11.0283      0.00000
    100      11.0401      0.00000
    101      11.0928      0.00000
    102      11.1429      0.00000
    103      11.2550      0.00000
    104      11.5592      0.00000
    105      11.9828      0.00000
    106      12.0506      0.00000
    107      12.1212      0.00000
    108      12.2448      0.00000
    109      12.4349      0.00000
    110      12.4882      0.00000
    111      12.5714      0.00000
    112      12.7514      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8433      1.00000
      2      -7.4091      1.00000
      3      -7.3078      1.00000
      4      -6.6809      1.00000
      5      -6.0711      1.00000
      6      -6.0031      1.00000
      7      -5.6743      1.00000
      8      -5.5925      1.00000
      9      -5.5037      1.00000
     10      -5.4843      1.00000
     11      -5.3318      1.00000
     12      -5.2961      1.00000
     13      -4.9730      1.00000
     14      -4.9165      1.00000
     15      -4.7631      1.00000
     16      -4.6777      1.00000
     17      -4.6134      1.00000
     18      -4.5947      1.00000
     19      -4.3754      1.00000
     20      -4.2809      1.00000
     21      -4.1612      1.00000
     22      -4.1297      1.00000
     23      -4.0972      1.00000
     24      -4.0648      1.00000
     25      -3.8921      1.00000
     26      -3.6644      1.00000
     27      -3.6016      1.00000
     28      -3.5474      1.00000
     29      -3.4744      1.00000
     30      -3.3321      1.00000
     31      -3.3123      1.00000
     32      -3.2595      1.00000
     33      -3.1658      1.00000
     34      -3.0200      1.00000
     35      -3.0002      1.00000
     36      -2.9376      1.00000
     37      -2.9189      1.00000
     38      -2.8894      1.00000
     39      -2.7935      1.00000
     40      -2.6204      1.00000
     41      -2.5717      1.00000
     42      -2.4618      1.00000
     43      -2.3964      1.00000
     44      -2.1094      1.00000
     45      -2.0605      1.00000
     46      -2.0076      1.00000
     47      -1.8178      1.00000
     48      -1.7992      1.00000
     49      -1.7256      1.00000
     50      -1.6919      1.00000
     51      -1.6036      1.00000
     52      -1.5400      1.00000
     53      -1.5268      1.00000
     54      -1.4196      1.00000
     55      -1.3838      1.00000
     56      -1.2430      1.00000
     57      -0.8704      1.00000
     58      -0.7996      1.00000
     59      -0.7903      1.00000
     60      -0.6834      1.00000
     61      -0.5018      1.00000
     62      -0.4147      1.00000
     63      -0.1658      1.00000
     64      -0.0834      0.99998
     65       0.0222      0.86897
     66       0.1574      0.00345
     67       0.2016      0.00004
     68       0.5223      0.00000
     69       1.5473      0.00000
     70       2.1062      0.00000
     71       2.1845      0.00000
     72       2.2276      0.00000
     73       3.0315      0.00000
     74       3.0494      0.00000
     75       4.5577      0.00000
     76       4.7156      0.00000
     77       4.8535      0.00000
     78       5.4873      0.00000
     79       6.4078      0.00000
     80       6.8472      0.00000
     81       7.2829      0.00000
     82       7.4366      0.00000
     83       7.5113      0.00000
     84       7.5998      0.00000
     85       7.8036      0.00000
     86       7.8986      0.00000
     87       7.9891      0.00000
     88       8.0282      0.00000
     89       8.3098      0.00000
     90       8.6072      0.00000
     91       9.1902      0.00000
     92       9.4404      0.00000
     93       9.4963      0.00000
     94       9.6410      0.00000
     95       9.7302      0.00000
     96       9.8739      0.00000
     97      10.0068      0.00000
     98      10.0874      0.00000
     99      10.5144      0.00000
    100      10.6416      0.00000
    101      10.9463      0.00000
    102      11.0759      0.00000
    103      11.4556      0.00000
    104      11.5520      0.00000
    105      11.8824      0.00000
    106      12.1184      0.00000
    107      12.2633      0.00000
    108      12.5272      0.00000
    109      12.5899      0.00000
    110      12.7120      0.00000
    111      12.7952      0.00000
    112      12.8597      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8434      1.00000
      2      -7.4067      1.00000
      3      -7.3137      1.00000
      4      -6.6650      1.00000
      5      -6.0609      1.00000
      6      -6.0357      1.00000
      7      -5.6398      1.00000
      8      -5.5652      1.00000
      9      -5.4970      1.00000
     10      -5.4719      1.00000
     11      -5.3360      1.00000
     12      -5.2852      1.00000
     13      -4.9894      1.00000
     14      -4.9151      1.00000
     15      -4.8605      1.00000
     16      -4.7043      1.00000
     17      -4.6176      1.00000
     18      -4.5792      1.00000
     19      -4.3898      1.00000
     20      -4.2995      1.00000
     21      -4.1490      1.00000
     22      -4.1257      1.00000
     23      -4.1117      1.00000
     24      -4.0218      1.00000
     25      -3.8102      1.00000
     26      -3.6841      1.00000
     27      -3.6025      1.00000
     28      -3.5486      1.00000
     29      -3.4649      1.00000
     30      -3.3357      1.00000
     31      -3.3263      1.00000
     32      -3.2652      1.00000
     33      -3.1726      1.00000
     34      -3.0211      1.00000
     35      -2.9891      1.00000
     36      -2.9512      1.00000
     37      -2.9164      1.00000
     38      -2.8781      1.00000
     39      -2.7676      1.00000
     40      -2.6316      1.00000
     41      -2.5700      1.00000
     42      -2.4866      1.00000
     43      -2.4594      1.00000
     44      -2.1008      1.00000
     45      -2.0581      1.00000
     46      -1.9941      1.00000
     47      -1.8195      1.00000
     48      -1.8009      1.00000
     49      -1.7274      1.00000
     50      -1.6794      1.00000
     51      -1.6048      1.00000
     52      -1.5506      1.00000
     53      -1.5002      1.00000
     54      -1.4226      1.00000
     55      -1.4046      1.00000
     56      -1.2402      1.00000
     57      -0.8679      1.00000
     58      -0.7858      1.00000
     59      -0.7828      1.00000
     60      -0.6906      1.00000
     61      -0.4898      1.00000
     62      -0.4044      1.00000
     63      -0.1788      1.00000
     64      -0.0913      0.99999
     65       0.0130      0.91686
     66       0.1508      0.00598
     67       0.2137      0.00001
     68       0.5407      0.00000
     69       1.5533      0.00000
     70       2.1077      0.00000
     71       2.1809      0.00000
     72       2.2333      0.00000
     73       3.0260      0.00000
     74       3.0500      0.00000
     75       4.5344      0.00000
     76       4.7434      0.00000
     77       4.8488      0.00000
     78       5.5054      0.00000
     79       6.4209      0.00000
     80       6.8412      0.00000
     81       7.2896      0.00000
     82       7.4735      0.00000
     83       7.5294      0.00000
     84       7.5999      0.00000
     85       7.7901      0.00000
     86       7.9259      0.00000
     87       7.9865      0.00000
     88       8.0042      0.00000
     89       8.3242      0.00000
     90       8.5563      0.00000
     91       9.1326      0.00000
     92       9.4018      0.00000
     93       9.5390      0.00000
     94       9.6515      0.00000
     95       9.7166      0.00000
     96       9.8985      0.00000
     97      10.0097      0.00000
     98      10.0288      0.00000
     99      10.4835      0.00000
    100      10.6471      0.00000
    101      10.9618      0.00000
    102      11.0562      0.00000
    103      11.3608      0.00000
    104      11.6204      0.00000
    105      11.9340      0.00000
    106      12.1589      0.00000
    107      12.3085      0.00000
    108      12.5003      0.00000
    109      12.6864      0.00000
    110      12.7173      0.00000
    111      12.7618      0.00000
    112      12.8576      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8436      1.00000
      2      -7.4078      1.00000
      3      -7.3071      1.00000
      4      -6.6634      1.00000
      5      -6.0796      1.00000
      6      -6.0320      1.00000
      7      -5.6571      1.00000
      8      -5.5836      1.00000
      9      -5.4996      1.00000
     10      -5.4746      1.00000
     11      -5.3456      1.00000
     12      -5.2591      1.00000
     13      -4.9744      1.00000
     14      -4.9120      1.00000
     15      -4.8077      1.00000
     16      -4.7078      1.00000
     17      -4.6187      1.00000
     18      -4.5717      1.00000
     19      -4.3927      1.00000
     20      -4.2324      1.00000
     21      -4.1870      1.00000
     22      -4.1181      1.00000
     23      -4.0998      1.00000
     24      -3.9738      1.00000
     25      -3.9115      1.00000
     26      -3.7435      1.00000
     27      -3.5870      1.00000
     28      -3.5233      1.00000
     29      -3.4552      1.00000
     30      -3.3280      1.00000
     31      -3.3250      1.00000
     32      -3.2599      1.00000
     33      -3.1629      1.00000
     34      -3.0150      1.00000
     35      -2.9944      1.00000
     36      -2.9629      1.00000
     37      -2.9176      1.00000
     38      -2.8885      1.00000
     39      -2.7613      1.00000
     40      -2.6430      1.00000
     41      -2.6085      1.00000
     42      -2.5168      1.00000
     43      -2.4558      1.00000
     44      -2.1662      1.00000
     45      -2.0753      1.00000
     46      -2.0289      1.00000
     47      -1.8098      1.00000
     48      -1.7967      1.00000
     49      -1.7174      1.00000
     50      -1.6970      1.00000
     51      -1.5996      1.00000
     52      -1.5414      1.00000
     53      -1.4175      1.00000
     54      -1.4146      1.00000
     55      -1.3864      1.00000
     56      -1.0026      1.00000
     57      -0.9878      1.00000
     58      -0.8435      1.00000
     59      -0.7778      1.00000
     60      -0.7755      1.00000
     61      -0.4625      1.00000
     62      -0.3274      1.00000
     63      -0.1703      1.00000
     64      -0.1268      1.00000
     65       0.0157      0.90435
     66       0.1589      0.00303
     67       0.2111      0.00001
     68       0.5279      0.00000
     69       1.5909      0.00000
     70       2.0857      0.00000
     71       2.1733      0.00000
     72       2.1927      0.00000
     73       2.9946      0.00000
     74       3.0597      0.00000
     75       4.5424      0.00000
     76       4.6597      0.00000
     77       4.8546      0.00000
     78       5.4769      0.00000
     79       6.4811      0.00000
     80       6.7614      0.00000
     81       7.4196      0.00000
     82       7.4459      0.00000
     83       7.4902      0.00000
     84       7.5191      0.00000
     85       7.7350      0.00000
     86       7.9192      0.00000
     87       7.9956      0.00000
     88       8.0286      0.00000
     89       8.3242      0.00000
     90       8.6942      0.00000
     91       9.1721      0.00000
     92       9.3767      0.00000
     93       9.5634      0.00000
     94       9.7125      0.00000
     95       9.7873      0.00000
     96       9.8041      0.00000
     97       9.9898      0.00000
     98      10.2353      0.00000
     99      10.5007      0.00000
    100      10.6972      0.00000
    101      11.0111      0.00000
    102      11.1626      0.00000
    103      11.4502      0.00000
    104      11.6856      0.00000
    105      11.8881      0.00000
    106      12.0981      0.00000
    107      12.3888      0.00000
    108      12.4273      0.00000
    109      12.6031      0.00000
    110      12.6983      0.00000
    111      12.8223      0.00000
    112      12.8736      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.695   0.005  -0.003  -0.007  -0.001  -6.792   0.004  -0.003
  0.005  -6.519   0.003  -0.002  -0.012   0.004  -6.621   0.003
 -0.003   0.003  -6.504   0.006  -0.003  -0.003   0.003  -6.607
 -0.007  -0.002   0.006  -6.520   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.694  -0.001  -0.012  -0.003
 -6.792   0.004  -0.003  -0.006  -0.001  -6.873   0.004  -0.003
  0.004  -6.621   0.003  -0.002  -0.012   0.004  -6.707   0.003
 -0.003   0.003  -6.607   0.006  -0.003  -0.003   0.003  -6.693
 -0.006  -0.002   0.006  -6.622   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.791  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.005   0.001  -0.005   0.001  -6.773   0.005   0.001
  0.005  -6.504   0.003  -0.000  -0.012   0.005  -6.606   0.003
  0.001   0.003  -6.482   0.005   0.000   0.001   0.003  -6.585
 -0.005  -0.000   0.005  -6.503   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.677   0.001  -0.012   0.000
 -6.773   0.005   0.001  -0.005   0.001  -6.855   0.005   0.001
  0.005  -6.606   0.003  -0.000  -0.012   0.005  -6.692   0.003
  0.001   0.003  -6.585   0.005   0.000   0.001   0.003  -6.672
 -0.005  -0.000   0.005  -6.605   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.774   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.006   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.551   0.016  -0.064  -0.183  -0.006  -1.717  -0.011   0.043   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.016   4.616   0.070  -0.055  -0.213  -0.008  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.468   0.127  -0.035   0.046  -0.046  -2.924  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.575   0.011   0.021   0.037  -0.080  -2.656  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.035   0.011   2.551   0.004   0.028   0.023  -0.008  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.717  -0.008   0.046   0.021   0.004   2.475   0.006  -0.031   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.037   0.028   0.006   2.638   0.029  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.043  -0.044  -2.924  -0.080   0.023  -0.031   0.029   3.160   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.082  -2.656  -0.008   0.108  -0.025   0.053   2.619   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.024  -0.005  -1.717  -0.003   0.093  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.005  -0.015  -0.833  -0.027   0.001   2.418  -0.503   0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.058  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.001   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.189   0.027   0.120   0.031   0.063  -0.120  -0.017  -0.074  -0.019  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.005   0.035   0.009  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.120   0.005   0.191  -0.007   0.082  -0.081  -0.003  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.007   0.094   0.025  -0.020  -0.022   0.004  -0.054  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.009   0.082   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.003   0.000
 -0.120  -0.018  -0.081  -0.020  -0.043   0.070   0.011   0.048   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.050   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.054  -0.015   0.011   0.014  -0.003   0.027   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.055  -0.017  -0.070   0.029   0.003   0.033   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.002  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.148        -0.105
    CHARGE:  cpu time      0.4167: real time      0.4168
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7271: real time      2.7274
    STRESS:  cpu time      4.5032: real time      4.5039
    FORCOR:  cpu time      0.0609: real time      0.0609
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0946: real time      0.0946
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35566.09747 35486.08079-42232.99323     0.00885    -0.22900    24.41903
  Hartree 37568.20361 37553.07421-36826.91728     0.12366     0.04561     3.72841
  E(xc)    -562.80914  -563.18251  -568.86030     0.00318    -0.01059     0.12017
  Local  -75347.12166-75276.15028 76729.26586    -0.30499    -0.07525   -21.51408
  n-local    19.33009    19.53611    19.29453     0.04705    -0.00019    -0.26495
  augment   623.14685   624.83151   665.84226    -0.06917     0.09303    -0.48208
  Kinetic  1842.92646  1865.95641  1953.16487     0.19949     0.21834    -6.04338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.10366   -18.73110     9.91938     0.00807     0.04194    -0.03690
  in kB     -56.02488   -54.93230    29.09036     0.02367     0.12300    -0.10820
  external pressure =      -27.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.626E-01 0.218E-01 0.187E+04   -.103E+00 -.417E-01 -.187E+04   0.264E-01 0.157E-01 -.118E+01   0.139E-03 0.128E-03 0.139E-02
   -.467E-01 -.185E-01 0.187E+04   0.102E+00 -.356E-01 -.187E+04   -.308E-01 0.337E-01 -.118E+01   -.136E-03 0.153E-03 0.136E-02
   -.295E-01 -.440E-01 0.187E+04   0.503E-02 0.977E-01 -.187E+04   0.157E-01 -.329E-01 -.125E+01   0.222E-04 -.218E-03 0.133E-02
   0.497E-01 0.672E-02 0.187E+04   -.600E-02 -.199E-01 -.187E+04   -.218E-01 0.931E-02 -.232E+01   -.210E-04 -.591E-04 0.115E-02
   0.409E+00 0.167E+01 0.117E+03   -.421E+00 -.206E+01 -.116E+03   -.144E-02 0.393E+00 0.923E+00   0.757E-04 0.125E-03 0.520E-02
   -.660E-01 -.439E+00 0.117E+03   0.826E-01 0.420E+00 -.117E+03   -.185E-01 0.354E-01 0.992E+00   -.834E-04 0.203E-04 0.526E-02
   -.163E+01 -.853E+00 0.117E+03   0.196E+01 0.107E+01 -.117E+03   -.334E+00 -.228E+00 0.793E+00   -.696E-04 -.109E-03 0.515E-02
   0.201E+01 -.566E+00 0.117E+03   -.230E+01 0.741E+00 -.117E+03   0.278E+00 -.189E+00 0.904E+00   0.996E-04 -.377E-04 0.530E-02
   -.540E+00 0.563E+00 -.148E+04   0.728E+00 -.554E+00 0.148E+04   -.174E+00 -.252E-02 -.231E+01   0.276E-03 -.720E-04 0.442E-02
   -.169E+01 -.143E+01 -.160E+04   0.154E+01 0.135E+01 0.160E+04   0.155E+00 0.835E-01 0.645E+00   -.284E-03 0.428E-04 0.427E-02
   -.152E+01 0.121E+00 -.160E+04   0.141E+01 -.103E+00 0.160E+04   0.104E+00 -.518E-02 0.102E+01   0.211E-03 -.205E-03 0.427E-02
   0.133E+01 0.131E+01 -.161E+04   -.130E+01 -.120E+01 0.161E+04   -.360E-01 -.117E+00 0.100E+01   0.691E-05 0.141E-03 0.426E-02
   0.470E+02 -.106E+01 -.139E+04   -.859E+02 0.184E+01 0.140E+04   0.388E+02 -.775E+00 -.115E+02   -.686E-03 -.279E-04 -.998E-03
   -.765E+02 0.136E+01 -.248E+03   0.842E+02 -.150E+01 0.251E+03   -.762E+01 0.138E+00 -.277E+01   -.317E-04 -.151E-05 -.217E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.641E+00 0.162E+02   0.142E-13 -.622E-14 0.966E-12   0.312E+02 -.641E+00 -.163E+02   -.480E-03 -.121E-03 0.421E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013488     -0.004017     -0.946290
      4.15779      0.80017      8.00000         0.023861     -0.020250     -0.928773
      2.77186      3.20067      8.00000        -0.008858      0.020606     -0.994360
      5.54372      3.20067      8.00000         0.021781     -0.003946     -1.574472
      5.54372      1.60033     10.26321        -0.013629      0.003589      1.158491
      2.77186      1.60033     10.26321        -0.002051      0.016609      0.987396
      6.92965      4.00083     10.26321        -0.002630     -0.007987      1.152586
      4.15779      4.00083     10.26321        -0.013371     -0.014593      1.118609
      5.52546      0.00465     12.73225         0.014195      0.006270      0.004225
      2.75230      0.00317     12.65995         0.012323     -0.000673      0.006611
      6.91012      2.40615     12.66322        -0.005799      0.012529      0.007201
      4.14148      2.40680     12.66653        -0.008553     -0.008399      0.007078
      5.44996      0.01256     14.71832        -0.018441      0.001854      0.014479
      3.60667      4.79670     15.02998         0.014662     -0.001591     -0.012782
 -----------------------------------------------------------------------------------
    total drift:                                0.001378     -0.000235     -0.001071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26707478 eV

  energy  without entropy=      -80.24167440  energy(sigma->0) =      -80.25437459
 d Force = 0.5547396E-07[-0.130E-06, 0.241E-06]  d Energy = 0.7373383E-06-0.682E-06
 d Force = 0.6967591E-01[ 0.697E-01, 0.697E-01]  d Ewald  = 0.6967591E-01-0.221E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0396: real time      3.0399


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2913: real time      0.2914
    FEWALD:  cpu time      0.0113: real time      0.0112
    ORTHCH:  cpu time      0.3328: real time      0.3329
     LOOP+:  cpu time     36.2960: real time     36.3037


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9015: real time      2.9017
     EDDAV:  cpu time      2.2788: real time      2.2791
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3326: real time      0.3326
    MIXING:  cpu time      0.1014: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time      5.7250: real time      5.7257

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2799403E-04  (-0.3353860E-03)
 number of electron     127.0000012 magnetization       1.1493846
 augmentation part       37.9332410 magnetization       0.5974575

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039254 electrons x Angstroem
 Tr[quadrupol]      -637.308523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000255 eV
 added-field ion interaction         -0.489763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17221E-02    rms(broyden)= 0.17189E-02
  rms(prec ) = 0.17496E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63264888
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.81109957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00260155
  PAW double counting   =     11051.73654877   -10745.54823605
  entropy T*S    EENTRO =        -0.02539156
  eigenvalues    EBANDS =      -443.09413108
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710289 eV

  energy without entropy =      -80.24171133  energy(sigma->0) =      -80.25440711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9063: real time      2.9067
     EDDAV:  cpu time      2.3602: real time      2.3612
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3319: real time      0.3319
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.8114: real time      5.8128

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.9175928E-06  (-0.4585955E-05)
 number of electron     127.0000012 magnetization       1.1494002
 augmentation part       37.9331849 magnetization       0.5969262

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039382 electrons x Angstroem
 Tr[quadrupol]      -637.307704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000257 eV
 added-field ion interaction         -0.491359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12646E-02    rms(broyden)= 0.12643E-02
  rms(prec ) = 0.13336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5968
  0.5968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63105121
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.78154427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00196668
  PAW double counting   =     11051.50648401   -10745.31702849
  entropy T*S    EENTRO =        -0.02539491
  eigenvalues    EBANDS =      -443.12259420
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710380 eV

  energy without entropy =      -80.24170889  energy(sigma->0) =      -80.25440635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9094: real time      2.9099
     EDDAV:  cpu time      2.1988: real time      2.1991
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3327: real time      0.3328
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.6560: real time      5.6569

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1523949E-05  (-0.4692048E-06)
 number of electron     127.0000012 magnetization       1.1493107
 augmentation part       37.9332882 magnetization       0.5976085

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039158 electrons x Angstroem
 Tr[quadrupol]      -637.307592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000254 eV
 added-field ion interaction         -0.488565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11771E-02    rms(broyden)= 0.11771E-02
  rms(prec ) = 0.14524E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8850
  1.4111  0.3588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63384786
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.77728639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00199740
  PAW double counting   =     11051.42357411   -10745.23381234
  entropy T*S    EENTRO =        -0.02539026
  eigenvalues    EBANDS =      -443.12999187
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710533 eV

  energy without entropy =      -80.24171506  energy(sigma->0) =      -80.25441020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1110
    SETDIJ:  cpu time      2.9124: real time      2.9129
     EDDAV:  cpu time      1.9939: real time      1.9942
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0179: real time      5.0189

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.2477609E-06  (-0.5288613E-06)
 number of electron     127.0000012 magnetization       1.1493107
 augmentation part       37.9332882 magnetization       0.5976085

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039702 electrons x Angstroem
 Tr[quadrupol]      -637.306818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000261 eV
 added-field ion interaction         -0.495352 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62705383
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.76621055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00210406
  PAW double counting   =     11051.33834705   -10745.14811901
  entropy T*S    EENTRO =        -0.02537083
  eigenvalues    EBANDS =      -443.13486581
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710508 eV

  energy without entropy =      -80.24173425  energy(sigma->0) =      -80.25441967


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.7439       2 -73.7527       3 -73.7521       4 -73.7763       5 -74.1280
       6 -73.9499       7 -74.1265       8 -74.1215       9 -74.6413      10 -73.6394
      11 -73.6381      12 -73.6262      13 -75.2051      14 -38.9729
 
 
 
 E-fermi :   0.0614     XC(G=0):  -5.6194     alpha+bet : -5.6950

 val. band max:        0.0401946957   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0625301672   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0223354715
 Fermi energy:         0.0613830822

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8540      1.00000
      2      -9.1809      1.00000
      3      -7.5918      1.00000
      4      -7.0823      1.00000
      5      -6.8067      1.00000
      6      -6.5981      1.00000
      7      -6.5828      1.00000
      8      -6.5016      1.00000
      9      -6.3634      1.00000
     10      -6.3607      1.00000
     11      -6.3046      1.00000
     12      -5.9230      1.00000
     13      -5.9186      1.00000
     14      -5.8532      1.00000
     15      -5.7816      1.00000
     16      -5.7671      1.00000
     17      -5.6848      1.00000
     18      -4.6716      1.00000
     19      -4.5522      1.00000
     20      -4.1405      1.00000
     21      -4.0073      1.00000
     22      -3.9743      1.00000
     23      -3.9157      1.00000
     24      -3.7705      1.00000
     25      -3.6442      1.00000
     26      -3.6433      1.00000
     27      -3.5231      1.00000
     28      -3.3298      1.00000
     29      -3.3250      1.00000
     30      -3.2022      1.00000
     31      -3.2003      1.00000
     32      -2.9884      1.00000
     33      -2.9339      1.00000
     34      -2.8665      1.00000
     35      -2.8559      1.00000
     36      -2.4280      1.00000
     37      -2.2681      1.00000
     38      -2.2288      1.00000
     39      -1.9277      1.00000
     40      -1.5567      1.00000
     41      -1.4541      1.00000
     42      -1.4198      1.00000
     43      -1.4054      1.00000
     44      -1.3705      1.00000
     45      -1.3486      1.00000
     46      -1.3099      1.00000
     47      -0.9383      1.00000
     48      -0.7760      1.00000
     49      -0.6917      1.00000
     50      -0.6289      1.00000
     51      -0.3801      1.00000
     52      -0.3435      1.00000
     53      -0.2701      1.00000
     54      -0.2113      1.00000
     55      -0.2047      1.00000
     56      -0.1233      1.00000
     57      -0.1098      1.00000
     58       0.0322      0.79561
     59       0.0625      0.48706
     60       0.0651      0.45759
     61       0.2043      0.00003
     62       0.2523      0.00000
     63       0.2564      0.00000
     64       0.3773      0.00000
     65       0.3780      0.00000
     66       0.3784      0.00000
     67       0.4671      0.00000
     68       0.9743      0.00000
     69       1.1359      0.00000
     70       1.2699      0.00000
     71       1.6101      0.00000
     72       2.7095      0.00000
     73       2.7390      0.00000
     74       2.7704      0.00000
     75       2.7799      0.00000
     76       2.8088      0.00000
     77       2.8457      0.00000
     78       5.2886      0.00000
     79       5.6714      0.00000
     80       5.8479      0.00000
     81       5.8680      0.00000
     82       5.9362      0.00000
     83       6.0611      0.00000
     84       6.0935      0.00000
     85       6.4250      0.00000
     86       6.5097      0.00000
     87       6.7964      0.00000
     88       6.8529      0.00000
     89       7.7529      0.00000
     90       8.0164      0.00000
     91       8.5724      0.00000
     92       9.1853      0.00000
     93       9.4325      0.00000
     94       9.8440      0.00000
     95      10.1605      0.00000
     96      10.6200      0.00000
     97      10.7989      0.00000
     98      10.9394      0.00000
     99      11.0279      0.00000
    100      11.0381      0.00000
    101      11.0914      0.00000
    102      11.1453      0.00000
    103      11.2773      0.00000
    104      11.5677      0.00000
    105      12.0020      0.00000
    106      12.0873      0.00000
    107      12.1573      0.00000
    108      12.2904      0.00000
    109      12.4774      0.00000
    110      12.5393      0.00000
    111      12.6250      0.00000
    112      12.8071      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8525      1.00000
      2      -7.4289      1.00000
      3      -7.3305      1.00000
      4      -6.6881      1.00000
      5      -6.0917      1.00000
      6      -6.0277      1.00000
      7      -5.7251      1.00000
      8      -5.6599      1.00000
      9      -5.5419      1.00000
     10      -5.5306      1.00000
     11      -5.3771      1.00000
     12      -5.3427      1.00000
     13      -5.0588      1.00000
     14      -5.0214      1.00000
     15      -4.8173      1.00000
     16      -4.7227      1.00000
     17      -4.6523      1.00000
     18      -4.6331      1.00000
     19      -4.4093      1.00000
     20      -4.3103      1.00000
     21      -4.2336      1.00000
     22      -4.1911      1.00000
     23      -4.1589      1.00000
     24      -4.1169      1.00000
     25      -3.9577      1.00000
     26      -3.7178      1.00000
     27      -3.6328      1.00000
     28      -3.5963      1.00000
     29      -3.5129      1.00000
     30      -3.3821      1.00000
     31      -3.3414      1.00000
     32      -3.3120      1.00000
     33      -3.1927      1.00000
     34      -3.0622      1.00000
     35      -3.0355      1.00000
     36      -2.9811      1.00000
     37      -2.9559      1.00000
     38      -2.9253      1.00000
     39      -2.8421      1.00000
     40      -2.6649      1.00000
     41      -2.6402      1.00000
     42      -2.5419      1.00000
     43      -2.4279      1.00000
     44      -2.1904      1.00000
     45      -2.1686      1.00000
     46      -2.0884      1.00000
     47      -1.8592      1.00000
     48      -1.8456      1.00000
     49      -1.7649      1.00000
     50      -1.7438      1.00000
     51      -1.6429      1.00000
     52      -1.5965      1.00000
     53      -1.5597      1.00000
     54      -1.4715      1.00000
     55      -1.4480      1.00000
     56      -1.3046      1.00000
     57      -0.9287      1.00000
     58      -0.8883      1.00000
     59      -0.8374      1.00000
     60      -0.7436      1.00000
     61      -0.5487      1.00000
     62      -0.4768      1.00000
     63      -0.2200      1.00000
     64      -0.1387      1.00000
     65      -0.0497      0.99916
     66       0.0330      0.78857
     67       0.1064      0.10134
     68       0.4688      0.00000
     69       1.4970      0.00000
     70       2.0324      0.00000
     71       2.1190      0.00000
     72       2.1757      0.00000
     73       3.0066      0.00000
     74       3.0125      0.00000
     75       4.5352      0.00000
     76       4.6837      0.00000
     77       4.8150      0.00000
     78       5.4525      0.00000
     79       6.4058      0.00000
     80       6.8600      0.00000
     81       7.3036      0.00000
     82       7.3975      0.00000
     83       7.4770      0.00000
     84       7.6109      0.00000
     85       7.8525      0.00000
     86       7.9673      0.00000
     87       7.9853      0.00000
     88       8.0181      0.00000
     89       8.2882      0.00000
     90       8.5939      0.00000
     91       9.1987      0.00000
     92       9.4476      0.00000
     93       9.4916      0.00000
     94       9.6614      0.00000
     95       9.7317      0.00000
     96       9.8954      0.00000
     97      10.0300      0.00000
     98      10.1053      0.00000
     99      10.5191      0.00000
    100      10.6540      0.00000
    101      11.0174      0.00000
    102      11.1505      0.00000
    103      11.4599      0.00000
    104      11.5584      0.00000
    105      11.8981      0.00000
    106      12.1192      0.00000
    107      12.2679      0.00000
    108      12.5403      0.00000
    109      12.6087      0.00000
    110      12.7342      0.00000
    111      12.7995      0.00000
    112      12.8599      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8526      1.00000
      2      -7.4260      1.00000
      3      -7.3362      1.00000
      4      -6.6720      1.00000
      5      -6.0806      1.00000
      6      -6.0621      1.00000
      7      -5.6938      1.00000
      8      -5.6269      1.00000
      9      -5.5351      1.00000
     10      -5.5177      1.00000
     11      -5.3809      1.00000
     12      -5.3317      1.00000
     13      -5.0691      1.00000
     14      -5.0213      1.00000
     15      -4.9192      1.00000
     16      -4.7472      1.00000
     17      -4.6552      1.00000
     18      -4.6175      1.00000
     19      -4.4429      1.00000
     20      -4.3283      1.00000
     21      -4.2211      1.00000
     22      -4.1849      1.00000
     23      -4.1427      1.00000
     24      -4.1048      1.00000
     25      -3.8710      1.00000
     26      -3.7298      1.00000
     27      -3.6278      1.00000
     28      -3.6033      1.00000
     29      -3.5029      1.00000
     30      -3.3805      1.00000
     31      -3.3651      1.00000
     32      -3.3202      1.00000
     33      -3.1995      1.00000
     34      -3.0631      1.00000
     35      -3.0242      1.00000
     36      -2.9937      1.00000
     37      -2.9537      1.00000
     38      -2.9147      1.00000
     39      -2.8175      1.00000
     40      -2.6771      1.00000
     41      -2.6328      1.00000
     42      -2.5385      1.00000
     43      -2.5190      1.00000
     44      -2.1889      1.00000
     45      -2.1697      1.00000
     46      -2.0688      1.00000
     47      -1.8653      1.00000
     48      -1.8461      1.00000
     49      -1.7545      1.00000
     50      -1.7425      1.00000
     51      -1.6432      1.00000
     52      -1.6052      1.00000
     53      -1.5348      1.00000
     54      -1.4733      1.00000
     55      -1.4713      1.00000
     56      -1.3020      1.00000
     57      -0.9258      1.00000
     58      -0.8738      1.00000
     59      -0.8308      1.00000
     60      -0.7503      1.00000
     61      -0.5375      1.00000
     62      -0.4667      1.00000
     63      -0.2306      1.00000
     64      -0.1487      1.00000
     65      -0.0571      0.99960
     66       0.0235      0.85789
     67       0.1251      0.03583
     68       0.4862      0.00000
     69       1.5019      0.00000
     70       2.0337      0.00000
     71       2.1190      0.00000
     72       2.1803      0.00000
     73       3.0037      0.00000
     74       3.0114      0.00000
     75       4.5108      0.00000
     76       4.7108      0.00000
     77       4.8118      0.00000
     78       5.4733      0.00000
     79       6.4166      0.00000
     80       6.8550      0.00000
     81       7.3059      0.00000
     82       7.4369      0.00000
     83       7.4948      0.00000
     84       7.6148      0.00000
     85       7.8427      0.00000
     86       7.9792      0.00000
     87       7.9801      0.00000
     88       8.0097      0.00000
     89       8.3011      0.00000
     90       8.5418      0.00000
     91       9.1307      0.00000
     92       9.4119      0.00000
     93       9.5417      0.00000
     94       9.6613      0.00000
     95       9.7324      0.00000
     96       9.9203      0.00000
     97      10.0270      0.00000
     98      10.0476      0.00000
     99      10.4906      0.00000
    100      10.6548      0.00000
    101      11.0250      0.00000
    102      11.1380      0.00000
    103      11.3802      0.00000
    104      11.6269      0.00000
    105      11.9335      0.00000
    106      12.1586      0.00000
    107      12.3191      0.00000
    108      12.5133      0.00000
    109      12.7084      0.00000
    110      12.7360      0.00000
    111      12.7763      0.00000
    112      12.8470      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8528      1.00000
      2      -7.4272      1.00000
      3      -7.3291      1.00000
      4      -6.6706      1.00000
      5      -6.0979      1.00000
      6      -6.0576      1.00000
      7      -5.7076      1.00000
      8      -5.6466      1.00000
      9      -5.5400      1.00000
     10      -5.5189      1.00000
     11      -5.3901      1.00000
     12      -5.3060      1.00000
     13      -5.0610      1.00000
     14      -5.0171      1.00000
     15      -4.8632      1.00000
     16      -4.7501      1.00000
     17      -4.6594      1.00000
     18      -4.6096      1.00000
     19      -4.4341      1.00000
     20      -4.2849      1.00000
     21      -4.2425      1.00000
     22      -4.1848      1.00000
     23      -4.1367      1.00000
     24      -4.0425      1.00000
     25      -3.9621      1.00000
     26      -3.8007      1.00000
     27      -3.6162      1.00000
     28      -3.5798      1.00000
     29      -3.4883      1.00000
     30      -3.3807      1.00000
     31      -3.3537      1.00000
     32      -3.3143      1.00000
     33      -3.1894      1.00000
     34      -3.0583      1.00000
     35      -3.0332      1.00000
     36      -3.0059      1.00000
     37      -2.9549      1.00000
     38      -2.9240      1.00000
     39      -2.8108      1.00000
     40      -2.6802      1.00000
     41      -2.6569      1.00000
     42      -2.5655      1.00000
     43      -2.5353      1.00000
     44      -2.2248      1.00000
     45      -2.1787      1.00000
     46      -2.1545      1.00000
     47      -1.8626      1.00000
     48      -1.8305      1.00000
     49      -1.7664      1.00000
     50      -1.7425      1.00000
     51      -1.6367      1.00000
     52      -1.5981      1.00000
     53      -1.4743      1.00000
     54      -1.4694      1.00000
     55      -1.4273      1.00000
     56      -1.0663      1.00000
     57      -1.0497      1.00000
     58      -0.9089      1.00000
     59      -0.8562      1.00000
     60      -0.8259      1.00000
     61      -0.5159      1.00000
     62      -0.3765      1.00000
     63      -0.2253      1.00000
     64      -0.1864      1.00000
     65      -0.0557      0.99954
     66       0.0402      0.72551
     67       0.1195      0.05010
     68       0.4741      0.00000
     69       1.5411      0.00000
     70       2.0240      0.00000
     71       2.1102      0.00000
     72       2.1322      0.00000
     73       2.9727      0.00000
     74       3.0214      0.00000
     75       4.5145      0.00000
     76       4.6361      0.00000
     77       4.8160      0.00000
     78       5.4410      0.00000
     79       6.4766      0.00000
     80       6.7715      0.00000
     81       7.4192      0.00000
     82       7.4545      0.00000
     83       7.4732      0.00000
     84       7.4894      0.00000
     85       7.7940      0.00000
     86       7.9777      0.00000
     87       7.9998      0.00000
     88       8.0092      0.00000
     89       8.3014      0.00000
     90       8.6771      0.00000
     91       9.1913      0.00000
     92       9.3789      0.00000
     93       9.5580      0.00000
     94       9.7335      0.00000
     95       9.7867      0.00000
     96       9.8462      0.00000
     97      10.0048      0.00000
     98      10.2469      0.00000
     99      10.5150      0.00000
    100      10.7032      0.00000
    101      11.0978      0.00000
    102      11.2351      0.00000
    103      11.4462      0.00000
    104      11.6893      0.00000
    105      11.8981      0.00000
    106      12.1014      0.00000
    107      12.3878      0.00000
    108      12.4488      0.00000
    109      12.6080      0.00000
    110      12.7231      0.00000
    111      12.8352      0.00000
    112      12.8637      0.00000
 Fermi energy:         0.0613830822

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8415      1.00000
      2      -9.1644      1.00000
      3      -7.5846      1.00000
      4      -7.0372      1.00000
      5      -6.7734      1.00000
      6      -6.5149      1.00000
      7      -6.4926      1.00000
      8      -6.4358      1.00000
      9      -6.3305      1.00000
     10      -6.3281      1.00000
     11      -6.2682      1.00000
     12      -5.9050      1.00000
     13      -5.9012      1.00000
     14      -5.8354      1.00000
     15      -5.7249      1.00000
     16      -5.7092      1.00000
     17      -5.6267      1.00000
     18      -4.6482      1.00000
     19      -4.5317      1.00000
     20      -4.1161      1.00000
     21      -3.9566      1.00000
     22      -3.9118      1.00000
     23      -3.8479      1.00000
     24      -3.6947      1.00000
     25      -3.5214      1.00000
     26      -3.5192      1.00000
     27      -3.4617      1.00000
     28      -3.2764      1.00000
     29      -3.2692      1.00000
     30      -3.1766      1.00000
     31      -3.1743      1.00000
     32      -2.9627      1.00000
     33      -2.8668      1.00000
     34      -2.8016      1.00000
     35      -2.7965      1.00000
     36      -2.3921      1.00000
     37      -2.2447      1.00000
     38      -2.2035      1.00000
     39      -1.8584      1.00000
     40      -1.5247      1.00000
     41      -1.4072      1.00000
     42      -1.3502      1.00000
     43      -1.3344      1.00000
     44      -1.3269      1.00000
     45      -1.2902      1.00000
     46      -1.2375      1.00000
     47      -0.8945      1.00000
     48      -0.7450      1.00000
     49      -0.6623      1.00000
     50      -0.5827      1.00000
     51      -0.3115      1.00000
     52      -0.2785      1.00000
     53      -0.2154      1.00000
     54      -0.1630      1.00000
     55      -0.1545      1.00000
     56      -0.0592      0.99968
     57      -0.0442      0.99859
     58       0.1908      0.00013
     59       0.2013      0.00004
     60       0.2071      0.00002
     61       0.2530      0.00000
     62       0.2871      0.00000
     63       0.2915      0.00000
     64       0.4219      0.00000
     65       0.4578      0.00000
     66       0.4616      0.00000
     67       0.4900      0.00000
     68       0.9921      0.00000
     69       1.1433      0.00000
     70       1.2802      0.00000
     71       1.6261      0.00000
     72       2.7419      0.00000
     73       2.7822      0.00000
     74       2.8105      0.00000
     75       2.8211      0.00000
     76       2.8648      0.00000
     77       2.8858      0.00000
     78       5.2673      0.00000
     79       5.6586      0.00000
     80       5.8670      0.00000
     81       5.8968      0.00000
     82       5.9955      0.00000
     83       6.0856      0.00000
     84       6.1186      0.00000
     85       6.4271      0.00000
     86       6.4821      0.00000
     87       6.8397      0.00000
     88       6.9041      0.00000
     89       7.7780      0.00000
     90       7.9668      0.00000
     91       8.5598      0.00000
     92       9.1927      0.00000
     93       9.4448      0.00000
     94       9.8549      0.00000
     95      10.1827      0.00000
     96      10.6381      0.00000
     97      10.8051      0.00000
     98      10.9317      0.00000
     99      11.0264      0.00000
    100      11.0387      0.00000
    101      11.0914      0.00000
    102      11.1421      0.00000
    103      11.2507      0.00000
    104      11.5597      0.00000
    105      11.9796      0.00000
    106      12.0459      0.00000
    107      12.1166      0.00000
    108      12.2365      0.00000
    109      12.4293      0.00000
    110      12.4805      0.00000
    111      12.5629      0.00000
    112      12.7461      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8401      1.00000
      2      -7.4088      1.00000
      3      -7.3080      1.00000
      4      -6.6766      1.00000
      5      -6.0712      1.00000
      6      -6.0029      1.00000
      7      -5.6746      1.00000
      8      -5.5928      1.00000
      9      -5.5039      1.00000
     10      -5.4848      1.00000
     11      -5.3318      1.00000
     12      -5.2961      1.00000
     13      -4.9734      1.00000
     14      -4.9168      1.00000
     15      -4.7633      1.00000
     16      -4.6780      1.00000
     17      -4.6134      1.00000
     18      -4.5948      1.00000
     19      -4.3750      1.00000
     20      -4.2808      1.00000
     21      -4.1613      1.00000
     22      -4.1298      1.00000
     23      -4.0972      1.00000
     24      -4.0649      1.00000
     25      -3.8918      1.00000
     26      -3.6645      1.00000
     27      -3.6010      1.00000
     28      -3.5478      1.00000
     29      -3.4743      1.00000
     30      -3.3326      1.00000
     31      -3.3123      1.00000
     32      -3.2600      1.00000
     33      -3.1661      1.00000
     34      -3.0206      1.00000
     35      -3.0005      1.00000
     36      -2.9383      1.00000
     37      -2.9194      1.00000
     38      -2.8899      1.00000
     39      -2.7941      1.00000
     40      -2.6206      1.00000
     41      -2.5719      1.00000
     42      -2.4622      1.00000
     43      -2.3971      1.00000
     44      -2.1094      1.00000
     45      -2.0607      1.00000
     46      -2.0079      1.00000
     47      -1.8180      1.00000
     48      -1.7994      1.00000
     49      -1.7258      1.00000
     50      -1.6922      1.00000
     51      -1.6040      1.00000
     52      -1.5404      1.00000
     53      -1.5266      1.00000
     54      -1.4203      1.00000
     55      -1.3845      1.00000
     56      -1.2434      1.00000
     57      -0.8707      1.00000
     58      -0.8002      1.00000
     59      -0.7905      1.00000
     60      -0.6839      1.00000
     61      -0.5021      1.00000
     62      -0.4152      1.00000
     63      -0.1663      1.00000
     64      -0.0839      0.99998
     65       0.0217      0.86898
     66       0.1567      0.00352
     67       0.2010      0.00004
     68       0.5220      0.00000
     69       1.5468      0.00000
     70       2.1060      0.00000
     71       2.1840      0.00000
     72       2.2268      0.00000
     73       3.0311      0.00000
     74       3.0487      0.00000
     75       4.5571      0.00000
     76       4.7151      0.00000
     77       4.8530      0.00000
     78       5.4866      0.00000
     79       6.4072      0.00000
     80       6.8443      0.00000
     81       7.2807      0.00000
     82       7.4361      0.00000
     83       7.5108      0.00000
     84       7.5974      0.00000
     85       7.7939      0.00000
     86       7.8893      0.00000
     87       7.9877      0.00000
     88       8.0273      0.00000
     89       8.3092      0.00000
     90       8.6051      0.00000
     91       9.1876      0.00000
     92       9.4385      0.00000
     93       9.4949      0.00000
     94       9.6366      0.00000
     95       9.7282      0.00000
     96       9.8694      0.00000
     97      10.0008      0.00000
     98      10.0842      0.00000
     99      10.5131      0.00000
    100      10.6381      0.00000
    101      10.9364      0.00000
    102      11.0658      0.00000
    103      11.4535      0.00000
    104      11.5502      0.00000
    105      11.8783      0.00000
    106      12.1151      0.00000
    107      12.2602      0.00000
    108      12.5235      0.00000
    109      12.5855      0.00000
    110      12.7069      0.00000
    111      12.7919      0.00000
    112      12.8580      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8401      1.00000
      2      -7.4064      1.00000
      3      -7.3139      1.00000
      4      -6.6607      1.00000
      5      -6.0610      1.00000
      6      -6.0358      1.00000
      7      -5.6402      1.00000
      8      -5.5653      1.00000
      9      -5.4973      1.00000
     10      -5.4723      1.00000
     11      -5.3360      1.00000
     12      -5.2852      1.00000
     13      -4.9897      1.00000
     14      -4.9154      1.00000
     15      -4.8605      1.00000
     16      -4.7046      1.00000
     17      -4.6176      1.00000
     18      -4.5792      1.00000
     19      -4.3899      1.00000
     20      -4.2994      1.00000
     21      -4.1491      1.00000
     22      -4.1258      1.00000
     23      -4.1117      1.00000
     24      -4.0219      1.00000
     25      -3.8103      1.00000
     26      -3.6840      1.00000
     27      -3.6022      1.00000
     28      -3.5488      1.00000
     29      -3.4646      1.00000
     30      -3.3360      1.00000
     31      -3.3267      1.00000
     32      -3.2657      1.00000
     33      -3.1728      1.00000
     34      -3.0218      1.00000
     35      -2.9892      1.00000
     36      -2.9520      1.00000
     37      -2.9169      1.00000
     38      -2.8784      1.00000
     39      -2.7682      1.00000
     40      -2.6319      1.00000
     41      -2.5702      1.00000
     42      -2.4872      1.00000
     43      -2.4597      1.00000
     44      -2.1008      1.00000
     45      -2.0583      1.00000
     46      -1.9944      1.00000
     47      -1.8197      1.00000
     48      -1.8012      1.00000
     49      -1.7274      1.00000
     50      -1.6797      1.00000
     51      -1.6051      1.00000
     52      -1.5509      1.00000
     53      -1.5001      1.00000
     54      -1.4233      1.00000
     55      -1.4053      1.00000
     56      -1.2406      1.00000
     57      -0.8683      1.00000
     58      -0.7861      1.00000
     59      -0.7832      1.00000
     60      -0.6910      1.00000
     61      -0.4901      1.00000
     62      -0.4049      1.00000
     63      -0.1794      1.00000
     64      -0.0918      0.99999
     65       0.0123      0.91728
     66       0.1501      0.00605
     67       0.2132      0.00001
     68       0.5403      0.00000
     69       1.5529      0.00000
     70       2.1075      0.00000
     71       2.1805      0.00000
     72       2.2324      0.00000
     73       3.0256      0.00000
     74       3.0494      0.00000
     75       4.5339      0.00000
     76       4.7429      0.00000
     77       4.8483      0.00000
     78       5.5048      0.00000
     79       6.4203      0.00000
     80       6.8383      0.00000
     81       7.2878      0.00000
     82       7.4732      0.00000
     83       7.5290      0.00000
     84       7.5971      0.00000
     85       7.7800      0.00000
     86       7.9167      0.00000
     87       7.9853      0.00000
     88       8.0035      0.00000
     89       8.3235      0.00000
     90       8.5542      0.00000
     91       9.1309      0.00000
     92       9.3991      0.00000
     93       9.5369      0.00000
     94       9.6483      0.00000
     95       9.7130      0.00000
     96       9.8943      0.00000
     97      10.0035      0.00000
     98      10.0259      0.00000
     99      10.4819      0.00000
    100      10.6447      0.00000
    101      10.9509      0.00000
    102      11.0467      0.00000
    103      11.3583      0.00000
    104      11.6184      0.00000
    105      11.9303      0.00000
    106      12.1563      0.00000
    107      12.3046      0.00000
    108      12.4968      0.00000
    109      12.6813      0.00000
    110      12.7120      0.00000
    111      12.7590      0.00000
    112      12.8558      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8403      1.00000
      2      -7.4075      1.00000
      3      -7.3072      1.00000
      4      -6.6590      1.00000
      5      -6.0796      1.00000
      6      -6.0322      1.00000
      7      -5.6575      1.00000
      8      -5.5838      1.00000
      9      -5.4999      1.00000
     10      -5.4751      1.00000
     11      -5.3456      1.00000
     12      -5.2591      1.00000
     13      -4.9747      1.00000
     14      -4.9122      1.00000
     15      -4.8079      1.00000
     16      -4.7081      1.00000
     17      -4.6187      1.00000
     18      -4.5719      1.00000
     19      -4.3925      1.00000
     20      -4.2324      1.00000
     21      -4.1868      1.00000
     22      -4.1182      1.00000
     23      -4.0998      1.00000
     24      -3.9739      1.00000
     25      -3.9112      1.00000
     26      -3.7435      1.00000
     27      -3.5867      1.00000
     28      -3.5236      1.00000
     29      -3.4550      1.00000
     30      -3.3285      1.00000
     31      -3.3251      1.00000
     32      -3.2605      1.00000
     33      -3.1632      1.00000
     34      -3.0157      1.00000
     35      -2.9946      1.00000
     36      -2.9637      1.00000
     37      -2.9181      1.00000
     38      -2.8889      1.00000
     39      -2.7617      1.00000
     40      -2.6432      1.00000
     41      -2.6087      1.00000
     42      -2.5175      1.00000
     43      -2.4561      1.00000
     44      -2.1664      1.00000
     45      -2.0756      1.00000
     46      -2.0292      1.00000
     47      -1.8102      1.00000
     48      -1.7967      1.00000
     49      -1.7176      1.00000
     50      -1.6972      1.00000
     51      -1.5999      1.00000
     52      -1.5417      1.00000
     53      -1.4182      1.00000
     54      -1.4150      1.00000
     55      -1.3870      1.00000
     56      -1.0029      1.00000
     57      -0.9880      1.00000
     58      -0.8440      1.00000
     59      -0.7780      1.00000
     60      -0.7761      1.00000
     61      -0.4630      1.00000
     62      -0.3275      1.00000
     63      -0.1708      1.00000
     64      -0.1275      1.00000
     65       0.0151      0.90478
     66       0.1582      0.00308
     67       0.2106      0.00001
     68       0.5276      0.00000
     69       1.5905      0.00000
     70       2.0854      0.00000
     71       2.1729      0.00000
     72       2.1919      0.00000
     73       2.9943      0.00000
     74       3.0590      0.00000
     75       4.5417      0.00000
     76       4.6593      0.00000
     77       4.8541      0.00000
     78       5.4762      0.00000
     79       6.4799      0.00000
     80       6.7591      0.00000
     81       7.4181      0.00000
     82       7.4444      0.00000
     83       7.4895      0.00000
     84       7.5186      0.00000
     85       7.7241      0.00000
     86       7.9090      0.00000
     87       7.9952      0.00000
     88       8.0281      0.00000
     89       8.3235      0.00000
     90       8.6917      0.00000
     91       9.1705      0.00000
     92       9.3748      0.00000
     93       9.5606      0.00000
     94       9.7073      0.00000
     95       9.7840      0.00000
     96       9.7999      0.00000
     97       9.9851      0.00000
     98      10.2326      0.00000
     99      10.4983      0.00000
    100      10.6951      0.00000
    101      11.0010      0.00000
    102      11.1529      0.00000
    103      11.4492      0.00000
    104      11.6827      0.00000
    105      11.8844      0.00000
    106      12.0952      0.00000
    107      12.3864      0.00000
    108      12.4225      0.00000
    109      12.5998      0.00000
    110      12.6929      0.00000
    111      12.8190      0.00000
    112      12.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.696   0.005  -0.003  -0.007  -0.001  -6.793   0.004  -0.003
  0.005  -6.519   0.003  -0.002  -0.012   0.004  -6.621   0.003
 -0.003   0.003  -6.505   0.006  -0.003  -0.003   0.003  -6.607
 -0.007  -0.002   0.006  -6.520   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.694  -0.001  -0.012  -0.003
 -6.793   0.004  -0.003  -0.006  -0.001  -6.874   0.004  -0.003
  0.004  -6.621   0.003  -0.002  -0.012   0.004  -6.707   0.003
 -0.003   0.003  -6.607   0.006  -0.003  -0.003   0.003  -6.694
 -0.006  -0.002   0.006  -6.622   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.791  -0.001  -0.012  -0.003
 -0.001  -0.002  -0.059  -0.003  -0.001  -0.001  -0.002  -0.058
 -0.002  -0.003  -0.087  -0.004  -0.002  -0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.676   0.005   0.001  -0.005   0.001  -6.774   0.005   0.001
  0.005  -6.504   0.003  -0.000  -0.012   0.005  -6.607   0.003
  0.001   0.003  -6.482   0.005   0.000   0.001   0.003  -6.585
 -0.005  -0.000   0.005  -6.503   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.678   0.001  -0.012   0.000
 -6.774   0.005   0.001  -0.005   0.001  -6.855   0.005   0.001
  0.005  -6.607   0.003  -0.000  -0.012   0.005  -6.693   0.003
  0.001   0.003  -6.585   0.005   0.000   0.001   0.003  -6.672
 -0.005  -0.000   0.005  -6.605   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.775   0.001  -0.011   0.000
  0.001  -0.002  -0.059  -0.004   0.001   0.001  -0.002  -0.058
  0.002  -0.003  -0.087  -0.006   0.001   0.002  -0.003  -0.086
 -0.000   0.002   0.000   0.000   0.001  -0.000   0.002   0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.000   0.000   0.002  -0.000   0.001   0.000   0.000
 -0.000   0.005   0.000   0.000   0.001  -0.000   0.005   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000   0.000   0.005  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.550   0.016  -0.064  -0.182  -0.006  -1.717  -0.011   0.043   0.006   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.016   4.616   0.070  -0.055  -0.213  -0.009  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.467   0.127  -0.035   0.046  -0.046  -2.924  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.182  -0.055   0.127   4.575   0.011   0.021   0.037  -0.080  -2.657  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.006  -0.213  -0.035   0.011   2.550   0.004   0.028   0.023  -0.008  -1.716  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.717  -0.009   0.046   0.021   0.004   2.475   0.006  -0.031   0.108  -0.003   0.004  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.037   0.028   0.006   2.638   0.029  -0.025   0.094  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.043  -0.044  -2.924  -0.080   0.023  -0.031   0.029   3.160   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.006   0.037  -0.082  -2.657  -0.008   0.108  -0.025   0.053   2.619   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.024  -0.005  -1.716  -0.003   0.094  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.042   0.051  -0.001   0.004  -0.015  -0.833  -0.027   0.001   2.418  -0.503   0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.021  -0.001  -0.000   0.004   0.083   0.008  -0.000  -0.503   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.275   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.255   0.000  -0.001  -0.014
 -0.000  -0.004  -0.381  -0.008  -0.001  -0.000   0.002   0.419   0.005   0.001   0.191  -0.074   0.000   0.158   0.002   0.000
 -0.058  -0.000  -0.001  -0.278   0.001   0.056   0.000   0.000   0.266  -0.001  -0.001   0.000  -0.001   0.002   0.255   0.000
  0.000   0.019   0.000   0.000   0.003   0.000  -0.019   0.000   0.000  -0.003   0.000  -0.000  -0.014   0.000   0.000   0.001
  0.000   0.000   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000   0.000  -0.017   0.006   0.000  -0.009   0.000  -0.000
  0.003   0.000   0.000   0.019  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.189   0.027   0.120   0.031   0.063  -0.120  -0.017  -0.074  -0.019  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.065   0.005   0.035   0.009  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.120   0.005   0.191  -0.007   0.082  -0.081  -0.003  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.035  -0.007   0.093   0.025  -0.020  -0.022   0.004  -0.054  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.063   0.009   0.082   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.003   0.000
 -0.120  -0.018  -0.081  -0.020  -0.043   0.070   0.011   0.048   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.017  -0.036  -0.003  -0.022  -0.005   0.011   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.111   0.004  -0.050   0.048   0.002   0.059  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.019  -0.022   0.004  -0.054  -0.015   0.011   0.014  -0.003   0.027   0.010   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.055  -0.017  -0.070   0.029   0.003   0.033   0.010   0.036  -0.006   0.001   0.000   0.002   0.002  -0.000
  0.016  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.004  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   0.000  -0.001  -0.003   0.002   0.001   0.000   0.001   0.001   0.004  -0.001   0.000   0.000   0.000  -0.000
 -0.002   0.001  -0.002  -0.001  -0.000   0.001  -0.001   0.002   0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.005   0.001  -0.010   0.003  -0.003   0.003  -0.001   0.005  -0.002   0.002  -0.003   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.001  -0.004   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)         0.162        -0.099
    CHARGE:  cpu time      0.4164: real time      0.4164
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7271: real time      2.7275
    STRESS:  cpu time      4.4947: real time      4.4952
    FORCOR:  cpu time      0.0621: real time      0.0621
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.0953: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.12267   271.12267   271.12267
  Ewald   35564.63679 35484.58427-42231.61270     0.00599    -0.23801    24.32246
  Hartree 37566.36265 37551.22388-36825.12193     0.12546     0.04607     3.70127
  E(xc)    -562.80517  -563.17884  -568.85865     0.00305    -0.01066     0.11956
  Local  -75343.79019-75272.78079 76726.03451    -0.30928    -0.06998   -21.41232
  n-local    19.32604    19.53158    19.28532     0.04601    -0.00051    -0.26232
  augment   623.14114   624.82510   665.85399    -0.06782     0.09386    -0.48108
  Kinetic  1842.88442  1865.93054  1953.18799     0.20559     0.22084    -6.02412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12166   -18.74159     9.89121     0.00899     0.04162    -0.03656
  in kB     -56.07769   -54.96307    29.00773     0.02637     0.12205    -0.10720
  external pressure =      -27.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.621E-01 0.211E-01 0.187E+04   -.102E+00 -.410E-01 -.187E+04   0.263E-01 0.157E-01 -.118E+01   0.261E-03 0.134E-03 0.692E-01
   -.459E-01 -.192E-01 0.187E+04   0.101E+00 -.352E-01 -.187E+04   -.309E-01 0.337E-01 -.118E+01   -.277E-03 0.419E-03 0.690E-01
   -.294E-01 -.430E-01 0.187E+04   0.478E-02 0.968E-01 -.187E+04   0.157E-01 -.329E-01 -.125E+01   0.236E-03 -.425E-03 0.691E-01
   0.494E-01 0.686E-02 0.187E+04   -.579E-02 -.201E-01 -.187E+04   -.215E-01 0.940E-02 -.232E+01   -.210E-03 -.106E-03 0.687E-01
   0.415E+00 0.166E+01 0.116E+03   -.427E+00 -.205E+01 -.116E+03   -.153E-02 0.394E+00 0.924E+00   0.108E-03 0.295E-02 0.125E+00
   -.634E-01 -.439E+00 0.117E+03   0.802E-01 0.420E+00 -.117E+03   -.187E-01 0.356E-01 0.994E+00   -.144E-03 0.833E-04 0.128E+00
   -.162E+01 -.850E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.334E+00 -.228E+00 0.793E+00   -.241E-02 -.154E-02 0.126E+00
   0.199E+01 -.555E+00 0.117E+03   -.229E+01 0.731E+00 -.117E+03   0.278E+00 -.189E+00 0.904E+00   0.248E-02 -.145E-02 0.125E+00
   -.466E+00 0.547E+00 -.148E+04   0.652E+00 -.541E+00 0.148E+04   -.178E+00 -.245E-02 -.231E+01   0.910E-03 0.174E-02 0.491E-01
   -.174E+01 -.146E+01 -.160E+04   0.160E+01 0.138E+01 0.160E+04   0.154E+00 0.849E-01 0.647E+00   -.103E-02 0.707E-03 0.536E-01
   -.153E+01 0.118E+00 -.160E+04   0.143E+01 -.102E+00 0.160E+04   0.106E+00 -.664E-02 0.102E+01   -.195E-02 0.142E-02 0.539E-01
   0.132E+01 0.135E+01 -.161E+04   -.129E+01 -.125E+01 0.161E+04   -.346E-01 -.117E+00 0.101E+01   -.246E-02 0.320E-03 0.534E-01
   0.471E+02 -.107E+01 -.139E+04   -.859E+02 0.185E+01 0.140E+04   0.388E+02 -.782E+00 -.116E+02   -.148E-02 -.915E-03 -.209E-01
   -.766E+02 0.138E+01 -.248E+03   0.842E+02 -.152E+01 0.251E+03   -.762E+01 0.139E+00 -.276E+01   -.136E-02 -.261E-04 -.400E-02
 -----------------------------------------------------------------------------------------------
   -.311E+02 0.640E+00 0.153E+02   -.142E-13 -.755E-14 0.654E-12   0.312E+02 -.644E+00 -.163E+02   -.731E-02 0.330E-02 0.965E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013402     -0.003909     -0.946761
      4.15779      0.80017      8.00000         0.023762     -0.020170     -0.929292
      2.77186      3.20067      8.00000        -0.008877      0.020534     -0.995045
      5.54372      3.20067      8.00000         0.021663     -0.003902     -1.575344
      5.54372      1.60033     10.26321        -0.013694      0.004157      1.160237
      2.77186      1.60033     10.26321        -0.002255      0.016710      0.989781
      6.92965      4.00083     10.26321        -0.003032     -0.008161      1.153945
      4.15779      4.00083     10.26321        -0.013160     -0.014701      1.120105
      5.52556      0.00477     12.73225         0.008441      0.005918      0.010256
      2.75218      0.00320     12.66015         0.012606      0.000705      0.004916
      6.90987      2.40635     12.66346        -0.003933      0.010850      0.005331
      4.14121      2.40687     12.66676        -0.006677     -0.008508      0.005406
      5.45011      0.01267     14.71877        -0.007489      0.001830      0.009053
      3.60744      4.79663     15.02923         0.006047     -0.001354     -0.012586
 -----------------------------------------------------------------------------------
    total drift:                                0.002308     -0.001036      0.008850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26710508 eV

  energy  without entropy=      -80.24173425  energy(sigma->0) =      -80.25441967
 d Force = 0.3077765E-04[ 0.254E-04, 0.361E-04]  d Energy = 0.3030131E-04 0.476E-06
 d Force = 0.1576667E+01[ 0.158E+01, 0.158E+01]  d Ewald  = 0.1576667E+01-0.238E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.0603: real time      3.0607


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000030  1 .order   -0.000031   -0.000036   -0.000025
  (g-gl).g = 0.537E-04      g.g   = 0.528E-04  gl.gl    = 0.350E-03
 g(Force)  = 0.528E-04   g(Stress)= 0.000E+00 ortho     =-0.649E-05
 gamma     =   0.15335
 trial     =   0.69735
 opt step  =   2.34865  (harmonic =   2.34865) maximal distance =0.00258609
 next E    =   -80.267136   (d E  =  -0.00006)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     36.3294: real time     36.3553
 vacuum level on the upper side and lower side of the slab         6.038         5.752
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   573557. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      28788. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     222348. kBytes
   one-center                              :        435. kBytes
   wavefun                                 :     214710. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4675.387
                            User time (sec):     4642.474
                          System time (sec):       32.913
                         Elapsed time (sec):     4677.049
  
                   Maximum memory used (kb):     2118808.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     18987962
                          Major page faults:            3
                 Voluntary context switches:       132625
