 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  16:16:14
 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 = 1
   IBRION = 5
   ISIF = 2
   ISTART = 1
   ICHARG = 0
   LWAVE = .FALSE.
   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
   NFREE = 2
   POTIM = .015

 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
  velocities in cartesian coordinates


 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   1 2.77   4 2.77
                             2 2.77  11 2.88  12 2.90   9 2.94
   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   2 2.77   3 2.77
                             1 2.77  10 2.88  12 2.88  11 2.90
   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   2 2.77   3 2.77
                             4 2.77  11 2.88  10 2.89   9 2.94
   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   1 2.77   4 2.77
                             3 2.77  10 2.87  12 2.88   9 2.95
   9  0.996  0.001  0.620-  13 1.99  10 2.77  12 2.77  11 2.77  11 2.77  12 2.77  10 2.77   7 2.94
                             5 2.94   8 2.95
  10  0.496  0.001  0.617-  12 2.77  11 2.77   9 2.77  11 2.77   9 2.77  12 2.78   8 2.87   6 2.88
                             7 2.89
  11  0.996  0.501  0.617-  12 2.77  10 2.77   9 2.77   9 2.77  10 2.77  12 2.78   5 2.88   7 2.88
                             6 2.90
  12  0.496  0.501  0.617-  10 2.77  11 2.77   9 2.77   9 2.77  11 2.78  10 2.78   6 2.88   8 2.88
                             5 2.90
  13  0.982  0.003  0.717-  14 0.98   9 1.99
  14  0.151  0.999  0.732-  13 0.98
 

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
     0.996227411  0.000993954  0.620285613
     0.496117489  0.000667085  0.616773230
     0.995823339  0.501218080  0.616934687
     0.496345784  0.501325924  0.617095394
     0.981795334  0.002638291  0.717064643
     0.151180737  0.999089730  0.732189320

  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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      4 k-points in 1st BZ
 the following      4 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.25000000   1 t-inv F
  0.500000  0.000000  0.000000    0.25000000   2 t-inv F
  0.500000  0.500000  0.000000    0.25000000   3 t-inv F
  0.000000  0.500000  0.000000    0.25000000   4 t-inv F


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




 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 =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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=  0     # 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    =    205    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    205    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    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  = 0.0150    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 = 0.42E+48 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        =      F    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


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


 finite differences
   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


 
 old parameters found on file WAVECAR:
  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

 
 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
   0.99622741  0.00099395  0.62028561
   0.49611749  0.00066708  0.61677323
   0.99582334  0.50121808  0.61693469
   0.49634578  0.50132592  0.61709539
   0.98179533  0.00263829  0.71706464
   0.15118074  0.99908973  0.73218932
 
 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
   5.52555809  0.00477197 12.73224680
   2.75218411  0.00320267 12.66015013
   6.90986858  2.40634795 12.66346427
   4.14120521  2.40686571 12.66676301
   5.45010861  0.01266644 14.71877442
   3.60743869  4.79662969 15.02922997
 


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


 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      0.1232: real time      0.1232
 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

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         30362 (set IRDMAX)


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


 initial charge from wavefunction
 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      0.0114: real time      0.0114


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




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


    POTLOK:  cpu time      0.1467: real time      0.1468
    SETDIJ:  cpu time      2.9479: real time      2.9481
     EDDAV:  cpu time      2.6668: real time      2.6671
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3848: real time      0.3849
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      6.2500: real time      6.2506

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.8027129E+02  (-0.3572956E-03)
 number of electron     127.0000012 magnetization       1.1494166
 augmentation part       37.9370689 magnetization       0.5965529

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026814 electrons x Angstroem
 Tr[quadrupol]      -637.303096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000119 eV
 added-field ion interaction         -0.334549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44039E-01    rms(broyden)= 0.44038E-01
  rms(prec ) = 0.67650E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.78799886
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.46459843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00101716
  PAW double counting   =     11051.20731830   -10745.01651719
  entropy T*S    EENTRO =        -0.02635570
  eigenvalues    EBANDS =      -443.60010470
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.27128553 eV

  energy without entropy =      -80.24492983  energy(sigma->0) =      -80.25810768


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




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


    POTLOK:  cpu time      0.1113: real time      0.1115
    SETDIJ:  cpu time      2.9408: real time      2.9409
     EDDAV:  cpu time      2.5865: real time      2.5866
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3586: real time      0.3586
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      6.1018: real time      6.1023

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.7489919E-01  (-0.8754782E-02)
 number of electron     127.0000012 magnetization       1.1522544
 augmentation part       37.9248175 magnetization       0.5368496

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.094487 electrons x Angstroem
 Tr[quadrupol]      -637.303587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001479 eV
 added-field ion interaction         -1.178888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21749E+00    rms(broyden)= 0.21749E+00
  rms(prec ) = 0.31620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1573
  0.1573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.94230055
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38293.46025532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00799884
  PAW double counting   =     11051.77463616   -10745.57734714
  entropy T*S    EENTRO =        -0.02425661
  eigenvalues    EBANDS =      -441.84921737
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.34618472 eV

  energy without entropy =      -80.32192811  energy(sigma->0) =      -80.33405642


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




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


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.9385: real time      2.9386
     EDDAV:  cpu time      2.5976: real time      2.5978
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3422: real time      0.3422
    MIXING:  cpu time      0.1036: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      6.0945: real time      6.0948

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.7809785E-01  (-0.1041049E-01)
 number of electron     127.0000012 magnetization       1.1508198
 augmentation part       37.9322890 magnetization       0.6150577

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042245 electrons x Angstroem
 Tr[quadrupol]      -637.307133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000296 eV
 added-field ion interaction         -0.527072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22283E-01    rms(broyden)= 0.22273E-01
  rms(prec ) = 0.23839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2196
  0.2196  0.2196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.59529886
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.87302354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00211752
  PAW double counting   =     11051.78880977   -10745.59564773
  entropy T*S    EENTRO =        -0.02479298
  eigenvalues    EBANDS =      -443.00080493
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26808687 eV

  energy without entropy =      -80.24329389  energy(sigma->0) =      -80.25569038


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




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


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9365: real time      2.9366
     EDDAV:  cpu time      2.3522: real time      2.3523
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3421: real time      0.3423
    MIXING:  cpu time      0.1049: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time      5.8473: real time      5.8478

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.9805004E-03  (-0.1592101E-03)
 number of electron     127.0000012 magnetization       1.1508284
 augmentation part       37.9323121 magnetization       0.5983450

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041825 electrons x Angstroem
 Tr[quadrupol]      -637.304200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000290 eV
 added-field ion interaction         -0.521835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78060E-02    rms(broyden)= 0.78051E-02
  rms(prec ) = 0.98341E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2942
  0.3554  0.3554  0.1720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.60054164
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.75332098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00180288
  PAW double counting   =     11051.56872798   -10745.37680947
  entropy T*S    EENTRO =        -0.02536789
  eigenvalues    EBANDS =      -443.12263670
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710637 eV

  energy without entropy =      -80.24173848  energy(sigma->0) =      -80.25442242


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




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


    POTLOK:  cpu time      0.1115: real time      0.1115
    SETDIJ:  cpu time      2.9384: real time      2.9394
     EDDAV:  cpu time      2.4550: real time      2.4553
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3419: real time      0.3419
    MIXING:  cpu time      0.1059: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time      5.9535: real time      5.9550

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.4102017E-04  (-0.7874787E-05)
 number of electron     127.0000012 magnetization       1.1506097
 augmentation part       37.9326949 magnetization       0.6007871

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040853 electrons x Angstroem
 Tr[quadrupol]      -637.304763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000276 eV
 added-field ion interaction         -0.509715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48416E-02    rms(broyden)= 0.48415E-02
  rms(prec ) = 0.53603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3753
  0.5298  0.5298  0.1791  0.2627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61267510
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.74195142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00175144
  PAW double counting   =     11051.43044496   -10745.23877404
  entropy T*S    EENTRO =        -0.02527606
  eigenvalues    EBANDS =      -443.14589149
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706535 eV

  energy without entropy =      -80.24178929  energy(sigma->0) =      -80.25442732


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




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


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.9467: real time      2.9470
     EDDAV:  cpu time      2.4169: real time      2.4171
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3435: real time      0.3435
    MIXING:  cpu time      0.1069: real time      0.1069
    --------------------------------------------
      LOOP:  cpu time      5.9256: real time      5.9262

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1666908E-04  (-0.1393068E-05)
 number of electron     127.0000012 magnetization       1.1503998
 augmentation part       37.9330268 magnetization       0.5995717

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040728 electrons x Angstroem
 Tr[quadrupol]      -637.303836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000275 eV
 added-field ion interaction         -0.508153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29794E-02    rms(broyden)= 0.29794E-02
  rms(prec ) = 0.33627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4320
  0.6670  0.6670  0.1762  0.3249  0.3249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61423847
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.70870454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00172588
  PAW double counting   =     11051.32050949   -10745.12922146
  entropy T*S    EENTRO =        -0.02531791
  eigenvalues    EBANDS =      -443.18026811
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26708202 eV

  energy without entropy =      -80.24176410  energy(sigma->0) =      -80.25442306


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




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


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9519: real time      2.9522
     EDDAV:  cpu time      2.0719: real time      2.0721
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3454: real time      0.3454
    MIXING:  cpu time      0.0985: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      5.5794: real time      5.5801

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1063942E-04  (-0.2715808E-06)
 number of electron     127.0000012 magnetization       1.1501166
 augmentation part       37.9330943 magnetization       0.5985632

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040503 electrons x Angstroem
 Tr[quadrupol]      -637.303968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000272 eV
 added-field ion interaction         -0.505340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19483E-02    rms(broyden)= 0.19483E-02
  rms(prec ) = 0.21506E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5146
  0.9021  0.9021  0.1769  0.4091  0.4091  0.2886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61705511
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.70759405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00167864
  PAW double counting   =     11051.29157410   -10745.10035473
  entropy T*S    EENTRO =        -0.02535959
  eigenvalues    EBANDS =      -443.18404829
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26709266 eV

  energy without entropy =      -80.24173306  energy(sigma->0) =      -80.25441286


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




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


    POTLOK:  cpu time      0.1012: real time      0.1012
    SETDIJ:  cpu time      2.9567: real time      2.9570
     EDDAV:  cpu time      1.9992: real time      1.9995
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3437: real time      0.3438
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      5.5011: real time      5.5019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8503528E-05  (-0.1960058E-06)
 number of electron     127.0000012 magnetization       1.1499152
 augmentation part       37.9332334 magnetization       0.5980203

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040293 electrons x Angstroem
 Tr[quadrupol]      -637.303644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000269 eV
 added-field ion interaction         -0.502726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86529E-03    rms(broyden)= 0.86528E-03
  rms(prec ) = 0.99665E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  1.1737  1.1737  0.5136  0.5136  0.1767  0.3233  0.3233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61967138
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.69622951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00173135
  PAW double counting   =     11051.25208982   -10745.06097270
  entropy T*S    EENTRO =        -0.02537362
  eigenvalues    EBANDS =      -443.19797405
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710116 eV

  energy without entropy =      -80.24172755  energy(sigma->0) =      -80.25441435


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




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


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9572: real time      2.9575
     EDDAV:  cpu time      1.9357: real time      1.9360
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9941: real time      4.9949

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1681474E-07  (-0.7097764E-07)
 number of electron     127.0000012 magnetization       1.1499152
 augmentation part       37.9332334 magnetization       0.5980203

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040127 electrons x Angstroem
 Tr[quadrupol]      -637.303617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000267 eV
 added-field ion interaction         -0.500652 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62174790
  Ewald energy   TEWEN  =     28817.62198333
  -Hartree energ DENC   =    -38292.69619611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00180439
  PAW double counting   =     11051.23646431   -10745.04543065
  entropy T*S    EENTRO =        -0.02539127
  eigenvalues    EBANDS =      -443.20005592
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26710118 eV

  energy without entropy =      -80.24170991  energy(sigma->0) =      -80.25440554


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




 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 -73.7523       3 -73.7517       4 -73.7761       5 -74.1285
       6 -73.9505       7 -74.1269       8 -74.1221       9 -74.6421      10 -73.6406
      11 -73.6394      12 -73.6275      13 -75.2068      14 -38.9740
 
 
 
 E-fermi :   0.0610     XC(G=0):  -5.6318     alpha+bet : -5.6951

 val. band max:        0.0398846627   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0620040980   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0221194352
 Fermi energy:         0.0609583717

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8554      1.00000
      2      -9.1813      1.00000
      3      -7.5924      1.00000
      4      -7.0828      1.00000
      5      -6.8076      1.00000
      6      -6.5987      1.00000
      7      -6.5834      1.00000
      8      -6.5022      1.00000
      9      -6.3637      1.00000
     10      -6.3610      1.00000
     11      -6.3050      1.00000
     12      -5.9236      1.00000
     13      -5.9193      1.00000
     14      -5.8539      1.00000
     15      -5.7820      1.00000
     16      -5.7676      1.00000
     17      -5.6852      1.00000
     18      -4.6724      1.00000
     19      -4.5529      1.00000
     20      -4.1411      1.00000
     21      -4.0077      1.00000
     22      -3.9746      1.00000
     23      -3.9163      1.00000
     24      -3.7712      1.00000
     25      -3.6447      1.00000
     26      -3.6438      1.00000
     27      -3.5236      1.00000
     28      -3.3300      1.00000
     29      -3.3252      1.00000
     30      -3.2029      1.00000
     31      -3.2010      1.00000
     32      -2.9890      1.00000
     33      -2.9344      1.00000
     34      -2.8669      1.00000
     35      -2.8563      1.00000
     36      -2.4287      1.00000
     37      -2.2686      1.00000
     38      -2.2294      1.00000
     39      -1.9281      1.00000
     40      -1.5573      1.00000
     41      -1.4547      1.00000
     42      -1.4202      1.00000
     43      -1.4058      1.00000
     44      -1.3710      1.00000
     45      -1.3492      1.00000
     46      -1.3103      1.00000
     47      -0.9390      1.00000
     48      -0.7766      1.00000
     49      -0.6924      1.00000
     50      -0.6293      1.00000
     51      -0.3804      1.00000
     52      -0.3439      1.00000
     53      -0.2705      1.00000
     54      -0.2118      1.00000
     55      -0.2052      1.00000
     56      -0.1237      1.00000
     57      -0.1103      1.00000
     58       0.0317      0.79591
     59       0.0620      0.48820
     60       0.0647      0.45842
     61       0.2040      0.00003
     62       0.2513      0.00000
     63       0.2554      0.00000
     64       0.3775      0.00000
     65       0.3782      0.00000
     66       0.3786      0.00000
     67       0.4660      0.00000
     68       0.9739      0.00000
     69       1.1355      0.00000
     70       1.2694      0.00000
     71       1.6092      0.00000
     72       2.7087      0.00000
     73       2.7383      0.00000
     74       2.7700      0.00000
     75       2.7796      0.00000
     76       2.8082      0.00000
     77       2.8452      0.00000
     78       5.2729      0.00000
     79       5.6741      0.00000
     80       5.8425      0.00000
     81       5.8672      0.00000
     82       5.9361      0.00000
     83       6.0582      0.00000
     84       6.0933      0.00000
     85       6.4231      0.00000
     86       6.4571      0.00000
     87       6.7939      0.00000
     88       6.8522      0.00000
     89       7.7484      0.00000
     90       7.9829      0.00000
     91       8.5588      0.00000
     92       9.1813      0.00000
     93       9.4319      0.00000
     94       9.8427      0.00000
     95      10.1577      0.00000
     96      10.6186      0.00000
     97      10.7958      0.00000
     98      10.9349      0.00000
     99      11.0259      0.00000
    100      11.0386      0.00000
    101      11.0919      0.00000
    102      11.1384      0.00000
    103      11.2441      0.00000
    104      11.5495      0.00000
    105      11.9872      0.00000
    106      12.0659      0.00000
    107      12.1347      0.00000
    108      12.2617      0.00000
    109      12.4598      0.00000
    110      12.5054      0.00000
    111      12.5902      0.00000
    112      12.7855      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8540      1.00000
      2      -7.4294      1.00000
      3      -7.3310      1.00000
      4      -6.6892      1.00000
      5      -6.0923      1.00000
      6      -6.0282      1.00000
      7      -5.7256      1.00000
      8      -5.6604      1.00000
      9      -5.5422      1.00000
     10      -5.5308      1.00000
     11      -5.3776      1.00000
     12      -5.3433      1.00000
     13      -5.0593      1.00000
     14      -5.0219      1.00000
     15      -4.8178      1.00000
     16      -4.7231      1.00000
     17      -4.6528      1.00000
     18      -4.6337      1.00000
     19      -4.4100      1.00000
     20      -4.3110      1.00000
     21      -4.2341      1.00000
     22      -4.1916      1.00000
     23      -4.1595      1.00000
     24      -4.1175      1.00000
     25      -3.9583      1.00000
     26      -3.7183      1.00000
     27      -3.6336      1.00000
     28      -3.5967      1.00000
     29      -3.5137      1.00000
     30      -3.3823      1.00000
     31      -3.3420      1.00000
     32      -3.3123      1.00000
     33      -3.1931      1.00000
     34      -3.0624      1.00000
     35      -3.0360      1.00000
     36      -2.9811      1.00000
     37      -2.9563      1.00000
     38      -2.9256      1.00000
     39      -2.8425      1.00000
     40      -2.6654      1.00000
     41      -2.6406      1.00000
     42      -2.5423      1.00000
     43      -2.4287      1.00000
     44      -2.1910      1.00000
     45      -2.1691      1.00000
     46      -2.0890      1.00000
     47      -1.8599      1.00000
     48      -1.8462      1.00000
     49      -1.7656      1.00000
     50      -1.7446      1.00000
     51      -1.6432      1.00000
     52      -1.5971      1.00000
     53      -1.5606      1.00000
     54      -1.4716      1.00000
     55      -1.4483      1.00000
     56      -1.3051      1.00000
     57      -0.9292      1.00000
     58      -0.8887      1.00000
     59      -0.8380      1.00000
     60      -0.7442      1.00000
     61      -0.5494      1.00000
     62      -0.4773      1.00000
     63      -0.2204      1.00000
     64      -0.1392      1.00000
     65      -0.0502      0.99917
     66       0.0327      0.78773
     67       0.1060      0.10148
     68       0.4680      0.00000
     69       1.4965      0.00000
     70       2.0318      0.00000
     71       2.1186      0.00000
     72       2.1752      0.00000
     73       3.0062      0.00000
     74       3.0121      0.00000
     75       4.5347      0.00000
     76       4.6833      0.00000
     77       4.8145      0.00000
     78       5.4516      0.00000
     79       6.3982      0.00000
     80       6.8521      0.00000
     81       7.3098      0.00000
     82       7.3968      0.00000
     83       7.4762      0.00000
     84       7.5894      0.00000
     85       7.7995      0.00000
     86       7.9305      0.00000
     87       7.9786      0.00000
     88       8.0077      0.00000
     89       8.2872      0.00000
     90       8.5859      0.00000
     91       9.1882      0.00000
     92       9.4367      0.00000
     93       9.4835      0.00000
     94       9.6431      0.00000
     95       9.7221      0.00000
     96       9.8706      0.00000
     97      10.0090      0.00000
     98      10.0847      0.00000
     99      10.5069      0.00000
    100      10.6600      0.00000
    101      10.9578      0.00000
    102      11.0984      0.00000
    103      11.4527      0.00000
    104      11.5526      0.00000
    105      11.8888      0.00000
    106      12.1077      0.00000
    107      12.2532      0.00000
    108      12.5228      0.00000
    109      12.5837      0.00000
    110      12.7088      0.00000
    111      12.7901      0.00000
    112      12.8502      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8540      1.00000
      2      -7.4266      1.00000
      3      -7.3366      1.00000
      4      -6.6731      1.00000
      5      -6.0811      1.00000
      6      -6.0626      1.00000
      7      -5.6943      1.00000
      8      -5.6275      1.00000
      9      -5.5354      1.00000
     10      -5.5180      1.00000
     11      -5.3814      1.00000
     12      -5.3323      1.00000
     13      -5.0696      1.00000
     14      -5.0218      1.00000
     15      -4.9198      1.00000
     16      -4.7477      1.00000
     17      -4.6558      1.00000
     18      -4.6181      1.00000
     19      -4.4434      1.00000
     20      -4.3290      1.00000
     21      -4.2216      1.00000
     22      -4.1855      1.00000
     23      -4.1433      1.00000
     24      -4.1054      1.00000
     25      -3.8716      1.00000
     26      -3.7304      1.00000
     27      -3.6286      1.00000
     28      -3.6037      1.00000
     29      -3.5036      1.00000
     30      -3.3808      1.00000
     31      -3.3656      1.00000
     32      -3.3204      1.00000
     33      -3.1999      1.00000
     34      -3.0632      1.00000
     35      -3.0247      1.00000
     36      -2.9938      1.00000
     37      -2.9541      1.00000
     38      -2.9151      1.00000
     39      -2.8179      1.00000
     40      -2.6775      1.00000
     41      -2.6333      1.00000
     42      -2.5388      1.00000
     43      -2.5198      1.00000
     44      -2.1895      1.00000
     45      -2.1703      1.00000
     46      -2.0695      1.00000
     47      -1.8659      1.00000
     48      -1.8468      1.00000
     49      -1.7553      1.00000
     50      -1.7431      1.00000
     51      -1.6435      1.00000
     52      -1.6057      1.00000
     53      -1.5357      1.00000
     54      -1.4734      1.00000
     55      -1.4715      1.00000
     56      -1.3025      1.00000
     57      -0.9264      1.00000
     58      -0.8742      1.00000
     59      -0.8314      1.00000
     60      -0.7508      1.00000
     61      -0.5381      1.00000
     62      -0.4672      1.00000
     63      -0.2310      1.00000
     64      -0.1492      1.00000
     65      -0.0576      0.99960
     66       0.0232      0.85705
     67       0.1246      0.03600
     68       0.4855      0.00000
     69       1.5014      0.00000
     70       2.0332      0.00000
     71       2.1186      0.00000
     72       2.1799      0.00000
     73       3.0032      0.00000
     74       3.0111      0.00000
     75       4.5103      0.00000
     76       4.7104      0.00000
     77       4.8113      0.00000
     78       5.4724      0.00000
     79       6.4088      0.00000
     80       6.8470      0.00000
     81       7.3127      0.00000
     82       7.4353      0.00000
     83       7.4942      0.00000
     84       7.5937      0.00000
     85       7.7900      0.00000
     86       7.9533      0.00000
     87       7.9776      0.00000
     88       7.9832      0.00000
     89       8.3005      0.00000
     90       8.5340      0.00000
     91       9.1239      0.00000
     92       9.3982      0.00000
     93       9.5309      0.00000
     94       9.6476      0.00000
     95       9.7162      0.00000
     96       9.8964      0.00000
     97      10.0105      0.00000
     98      10.0277      0.00000
     99      10.4784      0.00000
    100      10.6592      0.00000
    101      10.9569      0.00000
    102      11.0911      0.00000
    103      11.3765      0.00000
    104      11.6196      0.00000
    105      11.9244      0.00000
    106      12.1509      0.00000
    107      12.3007      0.00000
    108      12.4958      0.00000
    109      12.6825      0.00000
    110      12.7120      0.00000
    111      12.7620      0.00000
    112      12.8407      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8542      1.00000
      2      -7.4278      1.00000
      3      -7.3295      1.00000
      4      -6.6718      1.00000
      5      -6.0985      1.00000
      6      -6.0581      1.00000
      7      -5.7080      1.00000
      8      -5.6472      1.00000
      9      -5.5403      1.00000
     10      -5.5192      1.00000
     11      -5.3907      1.00000
     12      -5.3066      1.00000
     13      -5.0615      1.00000
     14      -5.0176      1.00000
     15      -4.8637      1.00000
     16      -4.7505      1.00000
     17      -4.6599      1.00000
     18      -4.6102      1.00000
     19      -4.4347      1.00000
     20      -4.2855      1.00000
     21      -4.2431      1.00000
     22      -4.1854      1.00000
     23      -4.1373      1.00000
     24      -4.0430      1.00000
     25      -3.9628      1.00000
     26      -3.8012      1.00000
     27      -3.6169      1.00000
     28      -3.5803      1.00000
     29      -3.4891      1.00000
     30      -3.3810      1.00000
     31      -3.3542      1.00000
     32      -3.3146      1.00000
     33      -3.1898      1.00000
     34      -3.0584      1.00000
     35      -3.0337      1.00000
     36      -3.0060      1.00000
     37      -2.9553      1.00000
     38      -2.9244      1.00000
     39      -2.8111      1.00000
     40      -2.6809      1.00000
     41      -2.6574      1.00000
     42      -2.5662      1.00000
     43      -2.5356      1.00000
     44      -2.2253      1.00000
     45      -2.1792      1.00000
     46      -2.1550      1.00000
     47      -1.8632      1.00000
     48      -1.8312      1.00000
     49      -1.7670      1.00000
     50      -1.7432      1.00000
     51      -1.6371      1.00000
     52      -1.5987      1.00000
     53      -1.4746      1.00000
     54      -1.4694      1.00000
     55      -1.4280      1.00000
     56      -1.0668      1.00000
     57      -1.0503      1.00000
     58      -0.9093      1.00000
     59      -0.8567      1.00000
     60      -0.8266      1.00000
     61      -0.5163      1.00000
     62      -0.3773      1.00000
     63      -0.2256      1.00000
     64      -0.1868      1.00000
     65      -0.0562      0.99954
     66       0.0399      0.72443
     67       0.1190      0.05029
     68       0.4734      0.00000
     69       1.5406      0.00000
     70       2.0234      0.00000
     71       2.1098      0.00000
     72       2.1318      0.00000
     73       2.9721      0.00000
     74       3.0211      0.00000
     75       4.5139      0.00000
     76       4.6357      0.00000
     77       4.8155      0.00000
     78       5.4400      0.00000
     79       6.4718      0.00000
     80       6.7612      0.00000
     81       7.4209      0.00000
     82       7.4542      0.00000
     83       7.4675      0.00000
     84       7.4888      0.00000
     85       7.7348      0.00000
     86       7.9440      0.00000
     87       7.9791      0.00000
     88       8.0038      0.00000
     89       8.3009      0.00000
     90       8.6693      0.00000
     91       9.1811      0.00000
     92       9.3694      0.00000
     93       9.5482      0.00000
     94       9.7130      0.00000
     95       9.7816      0.00000
     96       9.8039      0.00000
     97       9.9904      0.00000
     98      10.2357      0.00000
     99      10.4950      0.00000
    100      10.7004      0.00000
    101      11.0429      0.00000
    102      11.1927      0.00000
    103      11.4435      0.00000
    104      11.6751      0.00000
    105      11.8886      0.00000
    106      12.0933      0.00000
    107      12.3756      0.00000
    108      12.4210      0.00000
    109      12.5914      0.00000
    110      12.6963      0.00000
    111      12.8240      0.00000
    112      12.8581      0.00000
 Fermi energy:         0.0609583717

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8429      1.00000
      2      -9.1648      1.00000
      3      -7.5851      1.00000
      4      -7.0376      1.00000
      5      -6.7744      1.00000
      6      -6.5154      1.00000
      7      -6.4931      1.00000
      8      -6.4363      1.00000
      9      -6.3308      1.00000
     10      -6.3284      1.00000
     11      -6.2686      1.00000
     12      -5.9056      1.00000
     13      -5.9017      1.00000
     14      -5.8361      1.00000
     15      -5.7253      1.00000
     16      -5.7096      1.00000
     17      -5.6271      1.00000
     18      -4.6490      1.00000
     19      -4.5323      1.00000
     20      -4.1167      1.00000
     21      -3.9570      1.00000
     22      -3.9121      1.00000
     23      -3.8484      1.00000
     24      -3.6954      1.00000
     25      -3.5218      1.00000
     26      -3.5197      1.00000
     27      -3.4623      1.00000
     28      -3.2768      1.00000
     29      -3.2696      1.00000
     30      -3.1771      1.00000
     31      -3.1748      1.00000
     32      -2.9633      1.00000
     33      -2.8674      1.00000
     34      -2.8020      1.00000
     35      -2.7969      1.00000
     36      -2.3928      1.00000
     37      -2.2452      1.00000
     38      -2.2042      1.00000
     39      -1.8588      1.00000
     40      -1.5253      1.00000
     41      -1.4078      1.00000
     42      -1.3506      1.00000
     43      -1.3348      1.00000
     44      -1.3276      1.00000
     45      -1.2906      1.00000
     46      -1.2380      1.00000
     47      -0.8951      1.00000
     48      -0.7456      1.00000
     49      -0.6629      1.00000
     50      -0.5831      1.00000
     51      -0.3118      1.00000
     52      -0.2789      1.00000
     53      -0.2158      1.00000
     54      -0.1635      1.00000
     55      -0.1550      1.00000
     56      -0.0596      0.99968
     57      -0.0447      0.99859
     58       0.1904      0.00013
     59       0.2006      0.00004
     60       0.2065      0.00002
     61       0.2528      0.00000
     62       0.2864      0.00000
     63       0.2907      0.00000
     64       0.4219      0.00000
     65       0.4580      0.00000
     66       0.4618      0.00000
     67       0.4890      0.00000
     68       0.9917      0.00000
     69       1.1429      0.00000
     70       1.2797      0.00000
     71       1.6253      0.00000
     72       2.7412      0.00000
     73       2.7816      0.00000
     74       2.8098      0.00000
     75       2.8209      0.00000
     76       2.8643      0.00000
     77       2.8855      0.00000
     78       5.2636      0.00000
     79       5.6744      0.00000
     80       5.8609      0.00000
     81       5.8961      0.00000
     82       5.9956      0.00000
     83       6.0831      0.00000
     84       6.1185      0.00000
     85       6.4105      0.00000
     86       6.4785      0.00000
     87       6.8404      0.00000
     88       6.9037      0.00000
     89       7.7747      0.00000
     90       7.9715      0.00000
     91       8.5503      0.00000
     92       9.1911      0.00000
     93       9.4443      0.00000
     94       9.8541      0.00000
     95      10.1815      0.00000
     96      10.6372      0.00000
     97      10.8056      0.00000
     98      10.9322      0.00000
     99      11.0297      0.00000
    100      11.0432      0.00000
    101      11.0958      0.00000
    102      11.1391      0.00000
    103      11.2392      0.00000
    104      11.5436      0.00000
    105      11.9785      0.00000
    106      12.0451      0.00000
    107      12.1132      0.00000
    108      12.2285      0.00000
    109      12.4384      0.00000
    110      12.4706      0.00000
    111      12.5585      0.00000
    112      12.7645      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8415      1.00000
      2      -7.4092      1.00000
      3      -7.3085      1.00000
      4      -6.6777      1.00000
      5      -6.0718      1.00000
      6      -6.0035      1.00000
      7      -5.6750      1.00000
      8      -5.5933      1.00000
      9      -5.5043      1.00000
     10      -5.4850      1.00000
     11      -5.3324      1.00000
     12      -5.2966      1.00000
     13      -4.9738      1.00000
     14      -4.9173      1.00000
     15      -4.7638      1.00000
     16      -4.6784      1.00000
     17      -4.6139      1.00000
     18      -4.5953      1.00000
     19      -4.3758      1.00000
     20      -4.2814      1.00000
     21      -4.1618      1.00000
     22      -4.1303      1.00000
     23      -4.0977      1.00000
     24      -4.0655      1.00000
     25      -3.8924      1.00000
     26      -3.6650      1.00000
     27      -3.6018      1.00000
     28      -3.5482      1.00000
     29      -3.4749      1.00000
     30      -3.3328      1.00000
     31      -3.3128      1.00000
     32      -3.2603      1.00000
     33      -3.1665      1.00000
     34      -3.0208      1.00000
     35      -3.0009      1.00000
     36      -2.9383      1.00000
     37      -2.9198      1.00000
     38      -2.8902      1.00000
     39      -2.7945      1.00000
     40      -2.6211      1.00000
     41      -2.5723      1.00000
     42      -2.4625      1.00000
     43      -2.3979      1.00000
     44      -2.1100      1.00000
     45      -2.0612      1.00000
     46      -2.0085      1.00000
     47      -1.8186      1.00000
     48      -1.8000      1.00000
     49      -1.7265      1.00000
     50      -1.6928      1.00000
     51      -1.6043      1.00000
     52      -1.5409      1.00000
     53      -1.5274      1.00000
     54      -1.4204      1.00000
     55      -1.3848      1.00000
     56      -1.2438      1.00000
     57      -0.8713      1.00000
     58      -0.8006      1.00000
     59      -0.7911      1.00000
     60      -0.6844      1.00000
     61      -0.5027      1.00000
     62      -0.4156      1.00000
     63      -0.1667      1.00000
     64      -0.0843      0.99998
     65       0.0213      0.86914
     66       0.1564      0.00348
     67       0.2006      0.00004
     68       0.5213      0.00000
     69       1.5463      0.00000
     70       2.1054      0.00000
     71       2.1836      0.00000
     72       2.2265      0.00000
     73       3.0306      0.00000
     74       3.0484      0.00000
     75       4.5566      0.00000
     76       4.7147      0.00000
     77       4.8525      0.00000
     78       5.4857      0.00000
     79       6.4027      0.00000
     80       6.8485      0.00000
     81       7.3083      0.00000
     82       7.4351      0.00000
     83       7.5099      0.00000
     84       7.5797      0.00000
     85       7.7565      0.00000
     86       7.8945      0.00000
     87       7.9895      0.00000
     88       8.0268      0.00000
     89       8.3107      0.00000
     90       8.6025      0.00000
     91       9.1917      0.00000
     92       9.4400      0.00000
     93       9.4907      0.00000
     94       9.6308      0.00000
     95       9.7272      0.00000
     96       9.8634      0.00000
     97       9.9918      0.00000
     98      10.0798      0.00000
     99      10.5056      0.00000
    100      10.6640      0.00000
    101      10.9090      0.00000
    102      11.0508      0.00000
    103      11.4562      0.00000
    104      11.5573      0.00000
    105      11.8811      0.00000
    106      12.1123      0.00000
    107      12.2588      0.00000
    108      12.5141      0.00000
    109      12.5732      0.00000
    110      12.6956      0.00000
    111      12.7917      0.00000
    112      12.8576      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8415      1.00000
      2      -7.4069      1.00000
      3      -7.3143      1.00000
      4      -6.6618      1.00000
      5      -6.0616      1.00000
      6      -6.0363      1.00000
      7      -5.6406      1.00000
      8      -5.5658      1.00000
      9      -5.4977      1.00000
     10      -5.4726      1.00000
     11      -5.3365      1.00000
     12      -5.2858      1.00000
     13      -4.9902      1.00000
     14      -4.9158      1.00000
     15      -4.8610      1.00000
     16      -4.7050      1.00000
     17      -4.6181      1.00000
     18      -4.5798      1.00000
     19      -4.3904      1.00000
     20      -4.3000      1.00000
     21      -4.1496      1.00000
     22      -4.1263      1.00000
     23      -4.1122      1.00000
     24      -4.0225      1.00000
     25      -3.8109      1.00000
     26      -3.6846      1.00000
     27      -3.6030      1.00000
     28      -3.5492      1.00000
     29      -3.4653      1.00000
     30      -3.3364      1.00000
     31      -3.3270      1.00000
     32      -3.2659      1.00000
     33      -3.1732      1.00000
     34      -3.0219      1.00000
     35      -2.9897      1.00000
     36      -2.9521      1.00000
     37      -2.9173      1.00000
     38      -2.8788      1.00000
     39      -2.7686      1.00000
     40      -2.6324      1.00000
     41      -2.5708      1.00000
     42      -2.4879      1.00000
     43      -2.4601      1.00000
     44      -2.1014      1.00000
     45      -2.0589      1.00000
     46      -1.9949      1.00000
     47      -1.8203      1.00000
     48      -1.8018      1.00000
     49      -1.7282      1.00000
     50      -1.6803      1.00000
     51      -1.6055      1.00000
     52      -1.5515      1.00000
     53      -1.5008      1.00000
     54      -1.4234      1.00000
     55      -1.4055      1.00000
     56      -1.2410      1.00000
     57      -0.8689      1.00000
     58      -0.7866      1.00000
     59      -0.7838      1.00000
     60      -0.6915      1.00000
     61      -0.4906      1.00000
     62      -0.4054      1.00000
     63      -0.1798      1.00000
     64      -0.0923      0.99999
     65       0.0119      0.91723
     66       0.1498      0.00597
     67       0.2128      0.00001
     68       0.5396      0.00000
     69       1.5524      0.00000
     70       2.1069      0.00000
     71       2.1801      0.00000
     72       2.2320      0.00000
     73       3.0251      0.00000
     74       3.0491      0.00000
     75       4.5335      0.00000
     76       4.7425      0.00000
     77       4.8479      0.00000
     78       5.5040      0.00000
     79       6.4157      0.00000
     80       6.8420      0.00000
     81       7.3154      0.00000
     82       7.4716      0.00000
     83       7.5284      0.00000
     84       7.5818      0.00000
     85       7.7458      0.00000
     86       7.9183      0.00000
     87       7.9871      0.00000
     88       8.0026      0.00000
     89       8.3245      0.00000
     90       8.5504      0.00000
     91       9.1347      0.00000
     92       9.3972      0.00000
     93       9.5385      0.00000
     94       9.6450      0.00000
     95       9.7081      0.00000
     96       9.8884      0.00000
     97       9.9937      0.00000
     98      10.0245      0.00000
     99      10.4771      0.00000
    100      10.6661      0.00000
    101      10.9060      0.00000
    102      11.0438      0.00000
    103      11.3753      0.00000
    104      11.6226      0.00000
    105      11.9246      0.00000
    106      12.1559      0.00000
    107      12.3007      0.00000
    108      12.4881      0.00000
    109      12.6692      0.00000
    110      12.6977      0.00000
    111      12.7623      0.00000
    112      12.8551      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8417      1.00000
      2      -7.4080      1.00000
      3      -7.3076      1.00000
      4      -6.6601      1.00000
      5      -6.0802      1.00000
      6      -6.0327      1.00000
      7      -5.6579      1.00000
      8      -5.5843      1.00000
      9      -5.5002      1.00000
     10      -5.4753      1.00000
     11      -5.3461      1.00000
     12      -5.2596      1.00000
     13      -4.9752      1.00000
     14      -4.9127      1.00000
     15      -4.8084      1.00000
     16      -4.7085      1.00000
     17      -4.6192      1.00000
     18      -4.5724      1.00000
     19      -4.3931      1.00000
     20      -4.2329      1.00000
     21      -4.1874      1.00000
     22      -4.1188      1.00000
     23      -4.1003      1.00000
     24      -3.9744      1.00000
     25      -3.9119      1.00000
     26      -3.7440      1.00000
     27      -3.5874      1.00000
     28      -3.5240      1.00000
     29      -3.4558      1.00000
     30      -3.3287      1.00000
     31      -3.3257      1.00000
     32      -3.2607      1.00000
     33      -3.1635      1.00000
     34      -3.0158      1.00000
     35      -2.9950      1.00000
     36      -2.9637      1.00000
     37      -2.9184      1.00000
     38      -2.8892      1.00000
     39      -2.7620      1.00000
     40      -2.6440      1.00000
     41      -2.6093      1.00000
     42      -2.5180      1.00000
     43      -2.4564      1.00000
     44      -2.1670      1.00000
     45      -2.0760      1.00000
     46      -2.0297      1.00000
     47      -1.8108      1.00000
     48      -1.7974      1.00000
     49      -1.7183      1.00000
     50      -1.6978      1.00000
     51      -1.6003      1.00000
     52      -1.5423      1.00000
     53      -1.4183      1.00000
     54      -1.4153      1.00000
     55      -1.3874      1.00000
     56      -1.0034      1.00000
     57      -0.9886      1.00000
     58      -0.8444      1.00000
     59      -0.7786      1.00000
     60      -0.7766      1.00000
     61      -0.4634      1.00000
     62      -0.3283      1.00000
     63      -0.1712      1.00000
     64      -0.1278      1.00000
     65       0.0147      0.90480
     66       0.1579      0.00304
     67       0.2101      0.00001
     68       0.5269      0.00000
     69       1.5900      0.00000
     70       2.0848      0.00000
     71       2.1725      0.00000
     72       2.1915      0.00000
     73       2.9938      0.00000
     74       3.0587      0.00000
     75       4.5412      0.00000
     76       4.6591      0.00000
     77       4.8537      0.00000
     78       5.4752      0.00000
     79       6.4792      0.00000
     80       6.7582      0.00000
     81       7.4374      0.00000
     82       7.4532      0.00000
     83       7.4899      0.00000
     84       7.5194      0.00000
     85       7.6859      0.00000
     86       7.8957      0.00000
     87       7.9961      0.00000
     88       8.0273      0.00000
     89       8.3247      0.00000
     90       8.6870      0.00000
     91       9.1826      0.00000
     92       9.3745      0.00000
     93       9.5551      0.00000
     94       9.6919      0.00000
     95       9.7822      0.00000
     96       9.7991      0.00000
     97       9.9796      0.00000
     98      10.2304      0.00000
     99      10.4881      0.00000
    100      10.7054      0.00000
    101      10.9903      0.00000
    102      11.1485      0.00000
    103      11.4518      0.00000
    104      11.6763      0.00000
    105      11.8828      0.00000
    106      12.0946      0.00000
    107      12.3792      0.00000
    108      12.4178      0.00000
    109      12.5897      0.00000
    110      12.6805      0.00000
    111      12.8214      0.00000
    112      12.8732      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  -6.792   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  -6.774   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
 -6.774   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  -6.693   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
  2.551   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  -0.009  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.470   0.127  -0.035   0.046  -0.046  -2.926  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.576   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   2.551   0.004   0.029   0.023  -0.008  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.717  -0.009   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   0.029   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  -2.926  -0.080   0.023  -0.031   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  -2.657  -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  -1.717  -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   2.417  -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  -0.018  -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
 -0.018  -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)         0.059        -0.108
    CHARGE:  cpu time      0.3864: real time      0.3865
    FORLOC:  cpu time      0.0163: real time      0.0163
    FORNL :  cpu time      2.7199: real time      2.7200
    STRESS:  cpu time      4.4498: real time      4.4500
    FORCOR:  cpu time      0.0619: real time      0.0619
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1103: real time      0.1104
    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 37566.57905 37551.44148-36825.33600     0.12520     0.04598     3.70079
  E(xc)    -562.80533  -563.17899  -568.85812     0.00305    -0.01067     0.11959
  Local  -75344.01090-75273.00364 76726.26349    -0.30922    -0.07005   -21.41174
  n-local    19.32492    19.52990    19.28196     0.04594    -0.00045    -0.26215
  augment   623.14225   624.82699   665.85085    -0.06773     0.09395    -0.48112
  Kinetic  1842.89246  1865.94015  1953.18666     0.20584     0.22124    -6.02462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.11809   -18.73719     9.89881     0.00907     0.04198    -0.03680
  in kB     -56.06722   -54.95016    29.03002     0.02659     0.12311    -0.10793
  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
 -----------------------------------------------------------------------------------------------
   0.623E-01 0.206E-01 0.187E+04   -.102E+00 -.410E-01 -.187E+04   0.262E-01 0.156E-01 -.118E+01   -.268E-04 0.698E-03 0.649E-02
   -.461E-01 -.187E-01 0.187E+04   0.101E+00 -.352E-01 -.187E+04   -.308E-01 0.337E-01 -.118E+01   0.180E-04 -.142E-03 0.723E-02
   -.285E-01 -.432E-01 0.187E+04   0.478E-02 0.968E-01 -.187E+04   0.157E-01 -.328E-01 -.125E+01   -.724E-03 -.261E-03 0.662E-02
   0.485E-01 0.706E-02 0.187E+04   -.579E-02 -.201E-01 -.187E+04   -.216E-01 0.939E-02 -.232E+01   0.755E-03 -.307E-03 0.656E-02
   0.415E+00 0.166E+01 0.117E+03   -.427E+00 -.205E+01 -.116E+03   -.149E-02 0.394E+00 0.924E+00   0.408E-03 -.455E-03 0.138E-01
   -.632E-01 -.439E+00 0.117E+03   0.802E-01 0.420E+00 -.117E+03   -.187E-01 0.356E-01 0.994E+00   -.414E-03 -.826E-04 0.134E-01
   -.162E+01 -.852E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.334E+00 -.228E+00 0.794E+00   0.309E-03 0.171E-04 0.140E-01
   0.199E+01 -.557E+00 0.117E+03   -.229E+01 0.731E+00 -.117E+03   0.278E+00 -.189E+00 0.904E+00   -.347E-03 0.508E-03 0.136E-01
   -.464E+00 0.549E+00 -.148E+04   0.652E+00 -.541E+00 0.148E+04   -.178E+00 -.258E-02 -.231E+01   -.500E-03 0.243E-03 0.295E-02
   -.174E+01 -.146E+01 -.160E+04   0.160E+01 0.138E+01 0.160E+04   0.154E+00 0.849E-01 0.645E+00   0.587E-03 0.117E-03 0.426E-02
   -.154E+01 0.120E+00 -.160E+04   0.143E+01 -.102E+00 0.160E+04   0.106E+00 -.693E-02 0.102E+01   -.113E-03 0.151E-03 0.374E-02
   0.132E+01 0.136E+01 -.161E+04   -.129E+01 -.125E+01 0.161E+04   -.343E-01 -.117E+00 0.101E+01   0.107E-03 -.514E-03 0.417E-02
   0.471E+02 -.107E+01 -.139E+04   -.859E+02 0.185E+01 0.140E+04   0.388E+02 -.782E+00 -.116E+02   0.221E-03 -.332E-04 -.379E-02
   -.766E+02 0.138E+01 -.248E+03   0.842E+02 -.152E+01 0.251E+03   -.762E+01 0.139E+00 -.276E+01   -.142E-03 0.238E-04 -.457E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.645E+00 0.162E+02   -.284E-13 -.799E-14 -.182E-11   0.312E+02 -.645E+00 -.163E+02   0.138E-03 -.371E-04 0.925E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013319     -0.004038     -0.946334
      4.15779      0.80017      8.00000         0.024020     -0.020293     -0.928799
      2.77186      3.20067      8.00000        -0.008704      0.020557     -0.994539
      5.54372      3.20067      8.00000         0.021834     -0.003983     -1.574460
      5.54372      1.60033     10.26321        -0.013509      0.003907      1.159437
      2.77186      1.60033     10.26321        -0.002075      0.016633      0.988876
      6.92965      4.00083     10.26321        -0.002753     -0.008164      1.153213
      4.15779      4.00083     10.26321        -0.013129     -0.014690      1.119433
      5.52556      0.00477     12.73225         0.009119      0.006281      0.009624
      2.75218      0.00320     12.66015         0.012255      0.000599      0.005717
      6.90987      2.40635     12.66346        -0.004411      0.011276      0.006082
      4.14121      2.40687     12.66676        -0.007215     -0.008218      0.006222
      5.45011      0.01267     14.71877        -0.007556      0.001561      0.007958
      3.60744      4.79663     15.02923         0.005443     -0.001427     -0.012430
 -----------------------------------------------------------------------------------
    total drift:                               -0.000074     -0.000026      0.002168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26710118 eV

  energy  without entropy=      -80.24170991  energy(sigma->0) =      -80.25440554
 


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


    POTLOK:  cpu time      3.0728: real time      3.0731


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


 Finite differences:
   Step               POTIM =    1.4999999999999999E-002
   Degrees of freedom DOF   =             6
      MLFF:  cpu time      0.0008: real time      0.0014
    WAVPRE:  cpu time      0.3336: real time      0.3337
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3490: real time      0.3490
     LOOP+:  cpu time     66.8756: real time     66.8848


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




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


    POTLOK:  cpu time      0.0898: real time      0.0899
    SETDIJ:  cpu time      2.9276: real time      2.9278
     EDDAV:  cpu time      2.2689: real time      2.2692
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3447: real time      0.3447
    MIXING:  cpu time      0.0922: real time      0.0923
    --------------------------------------------
      LOOP:  cpu time      5.7240: real time      5.7246

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4896749E-02  (-0.1216303E+00)
 number of electron     127.0000011 magnetization       1.1500025
 augmentation part       37.9349260 magnetization       0.5958760

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040005 electrons x Angstroem
 Tr[quadrupol]      -637.286840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000265 eV
 added-field ion interaction         -0.499128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32122E-01    rms(broyden)= 0.32059E-01
  rms(prec ) = 0.34298E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62327397
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38293.22429347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02308906
  PAW double counting   =     11051.23642844   -10745.04540876
  entropy T*S    EENTRO =        -0.02527584
  eigenvalues    EBANDS =      -443.99172070
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26220441 eV

  energy without entropy =      -80.23692857  energy(sigma->0) =      -80.24956649


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




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


    POTLOK:  cpu time      0.1007: real time      0.1007
    SETDIJ:  cpu time      2.9064: real time      2.9067
     EDDAV:  cpu time      2.3580: real time      2.3583
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3647: real time      0.3648
    MIXING:  cpu time      0.0931: real time      0.0931
    --------------------------------------------
      LOOP:  cpu time      5.8235: real time      5.8244

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3781358E-03  (-0.1394990E-02)
 number of electron     127.0000011 magnetization       1.1507506
 augmentation part       37.9413203 magnetization       0.5939200

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.045742 electrons x Angstroem
 Tr[quadrupol]      -637.259115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000347 eV
 added-field ion interaction         -0.570704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21881E-01    rms(broyden)= 0.21866E-01
  rms(prec ) = 0.27196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.55161636
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38292.98632287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05856451
  PAW double counting   =     11052.29945996   -10746.12355258
  entropy T*S    EENTRO =        -0.02542479
  eigenvalues    EBANDS =      -444.17862603
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26258255 eV

  energy without entropy =      -80.23715776  energy(sigma->0) =      -80.24987015


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




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


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9121: real time      2.9125
     EDDAV:  cpu time      2.3052: real time      2.3056
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3604: real time      0.3604
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      5.7839: real time      5.7847

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6685653E-03  (-0.3962690E-03)
 number of electron     127.0000011 magnetization       1.1504978
 augmentation part       37.9392058 magnetization       0.6035820

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033976 electrons x Angstroem
 Tr[quadrupol]      -637.280574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000191 eV
 added-field ion interaction         -0.423904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29001E-01    rms(broyden)= 0.28999E-01
  rms(prec ) = 0.40957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5106
  0.7656  0.2557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69857164
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38293.35689517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05090857
  PAW double counting   =     11053.53134934   -10747.34936122
  entropy T*S    EENTRO =        -0.02578184
  eigenvalues    EBANDS =      -443.95374533
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26325111 eV

  energy without entropy =      -80.23746927  energy(sigma->0) =      -80.25036019


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




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


    POTLOK:  cpu time      0.1136: real time      0.1137
    SETDIJ:  cpu time      2.9145: real time      2.9156
     EDDAV:  cpu time      2.2741: real time      2.2744
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3584: real time      0.3584
    MIXING:  cpu time      0.0945: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time      5.7559: real time      5.7575

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1234926E-02  (-0.2032059E-03)
 number of electron     127.0000011 magnetization       1.1500061
 augmentation part       37.9363771 magnetization       0.6001445

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042162 electrons x Angstroem
 Tr[quadrupol]      -637.281813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000294 eV
 added-field ion interaction         -0.526038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13922E-01    rms(broyden)= 0.13922E-01
  rms(prec ) = 0.15600E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5087
  0.9930  0.3056  0.2274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.59633426
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38293.49878517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05057140
  PAW double counting   =     11054.03659313   -10747.85270906
  entropy T*S    EENTRO =        -0.02516139
  eigenvalues    EBANDS =      -443.71056223
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26201619 eV

  energy without entropy =      -80.23685479  energy(sigma->0) =      -80.24943549


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




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


    POTLOK:  cpu time      0.1025: real time      0.1025
    SETDIJ:  cpu time      2.9012: real time      2.9015
     EDDAV:  cpu time      2.3766: real time      2.3770
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3423: real time      0.3423
    MIXING:  cpu time      0.0958: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      5.8192: real time      5.8201

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.6325642E-04  (-0.2870783E-04)
 number of electron     127.0000011 magnetization       1.1501702
 augmentation part       37.9371266 magnetization       0.5953356

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040010 electrons x Angstroem
 Tr[quadrupol]      -637.278424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000265 eV
 added-field ion interaction         -0.499194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89680E-02    rms(broyden)= 0.89679E-02
  rms(prec ) = 0.97038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  1.8934  0.6418  0.3250  0.1883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62320761
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38293.39589557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05176709
  PAW double counting   =     11054.52214033   -10748.33920635
  entropy T*S    EENTRO =        -0.02556112
  eigenvalues    EBANDS =      -443.84010781
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26195293 eV

  energy without entropy =      -80.23639181  energy(sigma->0) =      -80.24917237


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




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


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      2.9128: real time      2.9132
     EDDAV:  cpu time      2.2939: real time      2.2943
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.3433: real time      0.3433
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      5.7491: real time      5.7500

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4629292E-05  (-0.9025615E-05)
 number of electron     127.0000011 magnetization       1.1499535
 augmentation part       37.9369315 magnetization       0.5984069

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040917 electrons x Angstroem
 Tr[quadrupol]      -637.280121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000277 eV
 added-field ion interaction         -0.510511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30848E-02    rms(broyden)= 0.30843E-02
  rms(prec ) = 0.33553E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1278  0.6654  0.4952  0.3499  0.1846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61187849
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38293.48231332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05467618
  PAW double counting   =     11055.53141688   -10749.35091035
  entropy T*S    EENTRO =        -0.02529380
  eigenvalues    EBANDS =      -443.74310527
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26194830 eV

  energy without entropy =      -80.23665450  energy(sigma->0) =      -80.24930140


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




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


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.9438: real time      2.9443
     EDDAV:  cpu time      2.3490: real time      2.3492
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3486: real time      0.3487
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      5.8406: real time      5.8414

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.6640039E-07  (-0.3178901E-05)
 number of electron     127.0000011 magnetization       1.1499220
 augmentation part       37.9368613 magnetization       0.5968269

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040790 electrons x Angstroem
 Tr[quadrupol]      -637.281072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000276 eV
 added-field ion interaction         -0.508925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22456E-02    rms(broyden)= 0.22455E-02
  rms(prec ) = 0.24359E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2572  0.9386  0.6412  0.1855  0.3332  0.3685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61346567
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38293.50549828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05494465
  PAW double counting   =     11055.72545450   -10749.54575269
  entropy T*S    EENTRO =        -0.02543732
  eigenvalues    EBANDS =      -443.72082765
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26194824 eV

  energy without entropy =      -80.23651091  energy(sigma->0) =      -80.24922957


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




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


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.9426: real time      2.9431
     EDDAV:  cpu time      2.2342: real time      2.2344
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.2877: real time      5.2884

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.9654686E-06  (-0.3860574E-06)
 number of electron     127.0000011 magnetization       1.1499220
 augmentation part       37.9368613 magnetization       0.5968269

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040591 electrons x Angstroem
 Tr[quadrupol]      -637.281710

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000273 eV
 added-field ion interaction         -0.506438 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61595529
  Ewald energy   TEWEN  =     28818.92373005
  -Hartree energ DENC   =    -38293.51253245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05478227
  PAW double counting   =     11055.80381571   -10749.62454760
  entropy T*S    EENTRO =        -0.02537748
  eigenvalues    EBANDS =      -443.71574588
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26194727 eV

  energy without entropy =      -80.23656978  energy(sigma->0) =      -80.24925853


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




 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 -73.7450       2 -73.7551       3 -73.7538       4 -73.7781       5 -74.1303
       6 -73.9527       7 -74.1296       8 -74.1235       9 -74.6453      10 -73.6424
      11 -73.6417      12 -73.6293      13 -75.2015      14 -39.1499
 
 
 
 E-fermi :   0.0589     XC(G=0):  -5.6345     alpha+bet : -5.6951

 val. band max:        0.0377629256   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0600835616   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0223206361
 Fermi energy:         0.0589070078

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9367      1.00000
      2      -9.1839      1.00000
      3      -7.5959      1.00000
      4      -7.0853      1.00000
      5      -6.8415      1.00000
      6      -6.6005      1.00000
      7      -6.5854      1.00000
      8      -6.5141      1.00000
      9      -6.3659      1.00000
     10      -6.3633      1.00000
     11      -6.3124      1.00000
     12      -5.9257      1.00000
     13      -5.9213      1.00000
     14      -5.8561      1.00000
     15      -5.7841      1.00000
     16      -5.7697      1.00000
     17      -5.6919      1.00000
     18      -4.6746      1.00000
     19      -4.5554      1.00000
     20      -4.1435      1.00000
     21      -4.0086      1.00000
     22      -3.9767      1.00000
     23      -3.9203      1.00000
     24      -3.7726      1.00000
     25      -3.6468      1.00000
     26      -3.6458      1.00000
     27      -3.5155      1.00000
     28      -3.3321      1.00000
     29      -3.3272      1.00000
     30      -3.2050      1.00000
     31      -3.2032      1.00000
     32      -2.9910      1.00000
     33      -2.9367      1.00000
     34      -2.8672      1.00000
     35      -2.8583      1.00000
     36      -2.4322      1.00000
     37      -2.2708      1.00000
     38      -2.2318      1.00000
     39      -1.9355      1.00000
     40      -1.5565      1.00000
     41      -1.4568      1.00000
     42      -1.4224      1.00000
     43      -1.4077      1.00000
     44      -1.3739      1.00000
     45      -1.3512      1.00000
     46      -1.3103      1.00000
     47      -0.9422      1.00000
     48      -0.7786      1.00000
     49      -0.6951      1.00000
     50      -0.6300      1.00000
     51      -0.3824      1.00000
     52      -0.3461      1.00000
     53      -0.2725      1.00000
     54      -0.2139      1.00000
     55      -0.2067      1.00000
     56      -0.1257      1.00000
     57      -0.1125      1.00000
     58       0.0298      0.79494
     59       0.0601      0.48673
     60       0.0624      0.46026
     61       0.2003      0.00003
     62       0.2491      0.00000
     63       0.2531      0.00000
     64       0.3753      0.00000
     65       0.3762      0.00000
     66       0.3765      0.00000
     67       0.4639      0.00000
     68       0.9729      0.00000
     69       1.1330      0.00000
     70       1.2670      0.00000
     71       1.6110      0.00000
     72       2.7053      0.00000
     73       2.7368      0.00000
     74       2.7680      0.00000
     75       2.7778      0.00000
     76       2.8056      0.00000
     77       2.8439      0.00000
     78       5.2840      0.00000
     79       5.6771      0.00000
     80       5.8421      0.00000
     81       5.8657      0.00000
     82       5.9339      0.00000
     83       6.0587      0.00000
     84       6.0917      0.00000
     85       6.4224      0.00000
     86       6.4769      0.00000
     87       6.7963      0.00000
     88       6.8503      0.00000
     89       7.7487      0.00000
     90       8.0161      0.00000
     91       8.5546      0.00000
     92       9.2099      0.00000
     93       9.4326      0.00000
     94       9.8654      0.00000
     95      10.1707      0.00000
     96      10.6222      0.00000
     97      10.7939      0.00000
     98      10.9344      0.00000
     99      11.0242      0.00000
    100      11.0362      0.00000
    101      11.0893      0.00000
    102      11.1394      0.00000
    103      11.2559      0.00000
    104      11.5563      0.00000
    105      11.9947      0.00000
    106      12.0673      0.00000
    107      12.1369      0.00000
    108      12.2640      0.00000
    109      12.4596      0.00000
    110      12.5117      0.00000
    111      12.6005      0.00000
    112      12.7909      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9353      1.00000
      2      -7.4374      1.00000
      3      -7.3332      1.00000
      4      -6.7353      1.00000
      5      -6.0942      1.00000
      6      -6.0327      1.00000
      7      -5.7270      1.00000
      8      -5.6622      1.00000
      9      -5.5452      1.00000
     10      -5.5329      1.00000
     11      -5.3792      1.00000
     12      -5.3452      1.00000
     13      -5.0604      1.00000
     14      -5.0239      1.00000
     15      -4.8168      1.00000
     16      -4.7255      1.00000
     17      -4.6545      1.00000
     18      -4.6350      1.00000
     19      -4.4109      1.00000
     20      -4.3117      1.00000
     21      -4.2359      1.00000
     22      -4.1944      1.00000
     23      -4.1626      1.00000
     24      -4.1183      1.00000
     25      -3.9629      1.00000
     26      -3.7199      1.00000
     27      -3.6381      1.00000
     28      -3.5974      1.00000
     29      -3.5206      1.00000
     30      -3.3845      1.00000
     31      -3.3450      1.00000
     32      -3.3144      1.00000
     33      -3.1949      1.00000
     34      -3.0644      1.00000
     35      -3.0380      1.00000
     36      -2.9827      1.00000
     37      -2.9585      1.00000
     38      -2.9278      1.00000
     39      -2.8439      1.00000
     40      -2.6677      1.00000
     41      -2.6432      1.00000
     42      -2.5444      1.00000
     43      -2.4234      1.00000
     44      -2.1930      1.00000
     45      -2.1714      1.00000
     46      -2.0914      1.00000
     47      -1.8620      1.00000
     48      -1.8478      1.00000
     49      -1.7680      1.00000
     50      -1.7469      1.00000
     51      -1.6454      1.00000
     52      -1.5991      1.00000
     53      -1.5645      1.00000
     54      -1.4737      1.00000
     55      -1.4470      1.00000
     56      -1.3072      1.00000
     57      -0.9314      1.00000
     58      -0.8912      1.00000
     59      -0.8400      1.00000
     60      -0.7468      1.00000
     61      -0.5533      1.00000
     62      -0.4792      1.00000
     63      -0.2226      1.00000
     64      -0.1417      1.00000
     65      -0.0523      0.99917
     66       0.0319      0.77738
     67       0.1037      0.10237
     68       0.4637      0.00000
     69       1.4944      0.00000
     70       2.0296      0.00000
     71       2.1165      0.00000
     72       2.1732      0.00000
     73       3.0056      0.00000
     74       3.0092      0.00000
     75       4.5364      0.00000
     76       4.6831      0.00000
     77       4.8124      0.00000
     78       5.4604      0.00000
     79       6.4245      0.00000
     80       6.8507      0.00000
     81       7.3113      0.00000
     82       7.3955      0.00000
     83       7.4736      0.00000
     84       7.5888      0.00000
     85       7.8190      0.00000
     86       7.9408      0.00000
     87       7.9779      0.00000
     88       8.0078      0.00000
     89       8.2891      0.00000
     90       8.5961      0.00000
     91       9.2161      0.00000
     92       9.4424      0.00000
     93       9.4914      0.00000
     94       9.6466      0.00000
     95       9.7269      0.00000
     96       9.8747      0.00000
     97      10.0051      0.00000
     98      10.0991      0.00000
     99      10.5055      0.00000
    100      10.6539      0.00000
    101      10.9780      0.00000
    102      11.1129      0.00000
    103      11.4567      0.00000
    104      11.5567      0.00000
    105      11.9025      0.00000
    106      12.1101      0.00000
    107      12.2548      0.00000
    108      12.5273      0.00000
    109      12.5873      0.00000
    110      12.7105      0.00000
    111      12.7920      0.00000
    112      12.8487      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9353      1.00000
      2      -7.4344      1.00000
      3      -7.3391      1.00000
      4      -6.7194      1.00000
      5      -6.0829      1.00000
      6      -6.0655      1.00000
      7      -5.6964      1.00000
      8      -5.6300      1.00000
      9      -5.5374      1.00000
     10      -5.5208      1.00000
     11      -5.3829      1.00000
     12      -5.3339      1.00000
     13      -5.0700      1.00000
     14      -5.0241      1.00000
     15      -4.9198      1.00000
     16      -4.7501      1.00000
     17      -4.6587      1.00000
     18      -4.6191      1.00000
     19      -4.4445      1.00000
     20      -4.3301      1.00000
     21      -4.2237      1.00000
     22      -4.1877      1.00000
     23      -4.1457      1.00000
     24      -4.1069      1.00000
     25      -3.8712      1.00000
     26      -3.7347      1.00000
     27      -3.6276      1.00000
     28      -3.6079      1.00000
     29      -3.5121      1.00000
     30      -3.3829      1.00000
     31      -3.3697      1.00000
     32      -3.3225      1.00000
     33      -3.2021      1.00000
     34      -3.0655      1.00000
     35      -3.0268      1.00000
     36      -2.9959      1.00000
     37      -2.9563      1.00000
     38      -2.9175      1.00000
     39      -2.8192      1.00000
     40      -2.6796      1.00000
     41      -2.6345      1.00000
     42      -2.5410      1.00000
     43      -2.5184      1.00000
     44      -2.1917      1.00000
     45      -2.1722      1.00000
     46      -2.0695      1.00000
     47      -1.8676      1.00000
     48      -1.8492      1.00000
     49      -1.7575      1.00000
     50      -1.7443      1.00000
     51      -1.6456      1.00000
     52      -1.6076      1.00000
     53      -1.5388      1.00000
     54      -1.4756      1.00000
     55      -1.4729      1.00000
     56      -1.3051      1.00000
     57      -0.9284      1.00000
     58      -0.8758      1.00000
     59      -0.8335      1.00000
     60      -0.7537      1.00000
     61      -0.5406      1.00000
     62      -0.4697      1.00000
     63      -0.2329      1.00000
     64      -0.1512      1.00000
     65      -0.0598      0.99961
     66       0.0198      0.86594
     67       0.1229      0.03522
     68       0.4833      0.00000
     69       1.4992      0.00000
     70       2.0310      0.00000
     71       2.1167      0.00000
     72       2.1787      0.00000
     73       3.0019      0.00000
     74       3.0081      0.00000
     75       4.5137      0.00000
     76       4.7095      0.00000
     77       4.8094      0.00000
     78       5.4795      0.00000
     79       6.4340      0.00000
     80       6.8454      0.00000
     81       7.3139      0.00000
     82       7.4326      0.00000
     83       7.4929      0.00000
     84       7.5926      0.00000
     85       7.8104      0.00000
     86       7.9621      0.00000
     87       7.9769      0.00000
     88       7.9847      0.00000
     89       8.3008      0.00000
     90       8.5479      0.00000
     91       9.1478      0.00000
     92       9.4021      0.00000
     93       9.5493      0.00000
     94       9.6509      0.00000
     95       9.7174      0.00000
     96       9.9010      0.00000
     97      10.0049      0.00000
     98      10.0381      0.00000
     99      10.4803      0.00000
    100      10.6567      0.00000
    101      10.9791      0.00000
    102      11.1058      0.00000
    103      11.3822      0.00000
    104      11.6174      0.00000
    105      11.9311      0.00000
    106      12.1493      0.00000
    107      12.3174      0.00000
    108      12.5002      0.00000
    109      12.6855      0.00000
    110      12.7099      0.00000
    111      12.7689      0.00000
    112      12.8403      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9355      1.00000
      2      -7.4348      1.00000
      3      -7.3319      1.00000
      4      -6.7191      1.00000
      5      -6.1017      1.00000
      6      -6.0604      1.00000
      7      -5.7093      1.00000
      8      -5.6492      1.00000
      9      -5.5435      1.00000
     10      -5.5218      1.00000
     11      -5.3920      1.00000
     12      -5.3101      1.00000
     13      -5.0624      1.00000
     14      -5.0202      1.00000
     15      -4.8610      1.00000
     16      -4.7527      1.00000
     17      -4.6626      1.00000
     18      -4.6118      1.00000
     19      -4.4361      1.00000
     20      -4.2900      1.00000
     21      -4.2437      1.00000
     22      -4.1872      1.00000
     23      -4.1399      1.00000
     24      -4.0456      1.00000
     25      -3.9619      1.00000
     26      -3.8035      1.00000
     27      -3.6207      1.00000
     28      -3.5827      1.00000
     29      -3.4958      1.00000
     30      -3.3829      1.00000
     31      -3.3580      1.00000
     32      -3.3167      1.00000
     33      -3.1919      1.00000
     34      -3.0605      1.00000
     35      -3.0352      1.00000
     36      -3.0074      1.00000
     37      -2.9575      1.00000
     38      -2.9266      1.00000
     39      -2.8136      1.00000
     40      -2.6828      1.00000
     41      -2.6576      1.00000
     42      -2.5620      1.00000
     43      -2.5377      1.00000
     44      -2.2276      1.00000
     45      -2.1812      1.00000
     46      -2.1567      1.00000
     47      -1.8652      1.00000
     48      -1.8331      1.00000
     49      -1.7687      1.00000
     50      -1.7454      1.00000
     51      -1.6392      1.00000
     52      -1.6007      1.00000
     53      -1.4787      1.00000
     54      -1.4716      1.00000
     55      -1.4282      1.00000
     56      -1.0693      1.00000
     57      -1.0523      1.00000
     58      -0.9113      1.00000
     59      -0.8589      1.00000
     60      -0.8287      1.00000
     61      -0.5177      1.00000
     62      -0.3809      1.00000
     63      -0.2276      1.00000
     64      -0.1889      1.00000
     65      -0.0583      0.99954
     66       0.0378      0.72510
     67       0.1170      0.05030
     68       0.4698      0.00000
     69       1.5386      0.00000
     70       2.0215      0.00000
     71       2.1080      0.00000
     72       2.1317      0.00000
     73       2.9699      0.00000
     74       3.0186      0.00000
     75       4.5245      0.00000
     76       4.6348      0.00000
     77       4.8128      0.00000
     78       5.4478      0.00000
     79       6.4953      0.00000
     80       6.7618      0.00000
     81       7.4190      0.00000
     82       7.4527      0.00000
     83       7.4676      0.00000
     84       7.4860      0.00000
     85       7.7537      0.00000
     86       7.9600      0.00000
     87       7.9774      0.00000
     88       8.0023      0.00000
     89       8.2982      0.00000
     90       8.6702      0.00000
     91       9.2060      0.00000
     92       9.3746      0.00000
     93       9.5501      0.00000
     94       9.7109      0.00000
     95       9.7820      0.00000
     96       9.8161      0.00000
     97       9.9871      0.00000
     98      10.2433      0.00000
     99      10.4945      0.00000
    100      10.6962      0.00000
    101      11.0584      0.00000
    102      11.2052      0.00000
    103      11.4430      0.00000
    104      11.6733      0.00000
    105      11.9144      0.00000
    106      12.0893      0.00000
    107      12.3832      0.00000
    108      12.4413      0.00000
    109      12.5907      0.00000
    110      12.6981      0.00000
    111      12.8273      0.00000
    112      12.8587      0.00000
 Fermi energy:         0.0589070078

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9242      1.00000
      2      -9.1675      1.00000
      3      -7.5887      1.00000
      4      -7.0405      1.00000
      5      -6.8113      1.00000
      6      -6.5172      1.00000
      7      -6.4951      1.00000
      8      -6.4452      1.00000
      9      -6.3329      1.00000
     10      -6.3306      1.00000
     11      -6.2760      1.00000
     12      -5.9077      1.00000
     13      -5.9038      1.00000
     14      -5.8383      1.00000
     15      -5.7273      1.00000
     16      -5.7118      1.00000
     17      -5.6333      1.00000
     18      -4.6514      1.00000
     19      -4.5348      1.00000
     20      -4.1191      1.00000
     21      -3.9572      1.00000
     22      -3.9142      1.00000
     23      -3.8524      1.00000
     24      -3.6961      1.00000
     25      -3.5236      1.00000
     26      -3.5218      1.00000
     27      -3.4557      1.00000
     28      -3.2789      1.00000
     29      -3.2715      1.00000
     30      -3.1793      1.00000
     31      -3.1770      1.00000
     32      -2.9647      1.00000
     33      -2.8697      1.00000
     34      -2.8040      1.00000
     35      -2.7976      1.00000
     36      -2.3961      1.00000
     37      -2.2474      1.00000
     38      -2.2066      1.00000
     39      -1.8666      1.00000
     40      -1.5242      1.00000
     41      -1.4100      1.00000
     42      -1.3528      1.00000
     43      -1.3367      1.00000
     44      -1.3295      1.00000
     45      -1.2931      1.00000
     46      -1.2384      1.00000
     47      -0.8982      1.00000
     48      -0.7476      1.00000
     49      -0.6656      1.00000
     50      -0.5837      1.00000
     51      -0.3138      1.00000
     52      -0.2810      1.00000
     53      -0.2178      1.00000
     54      -0.1658      1.00000
     55      -0.1563      1.00000
     56      -0.0617      0.99968
     57      -0.0468      0.99860
     58       0.1885      0.00012
     59       0.1983      0.00004
     60       0.2046      0.00002
     61       0.2492      0.00000
     62       0.2842      0.00000
     63       0.2885      0.00000
     64       0.4198      0.00000
     65       0.4557      0.00000
     66       0.4598      0.00000
     67       0.4869      0.00000
     68       0.9906      0.00000
     69       1.1405      0.00000
     70       1.2773      0.00000
     71       1.6271      0.00000
     72       2.7383      0.00000
     73       2.7793      0.00000
     74       2.8087      0.00000
     75       2.8186      0.00000
     76       2.8621      0.00000
     77       2.8839      0.00000
     78       5.2662      0.00000
     79       5.6726      0.00000
     80       5.8616      0.00000
     81       5.8946      0.00000
     82       5.9934      0.00000
     83       6.0833      0.00000
     84       6.1169      0.00000
     85       6.3981      0.00000
     86       6.4771      0.00000
     87       6.8410      0.00000
     88       6.9018      0.00000
     89       7.7734      0.00000
     90       7.9800      0.00000
     91       8.5424      0.00000
     92       9.2190      0.00000
     93       9.4451      0.00000
     94       9.8770      0.00000
     95      10.1930      0.00000
     96      10.6409      0.00000
     97      10.7993      0.00000
     98      10.9286      0.00000
     99      11.0262      0.00000
    100      11.0398      0.00000
    101      11.0921      0.00000
    102      11.1382      0.00000
    103      11.2386      0.00000
    104      11.5490      0.00000
    105      11.9764      0.00000
    106      12.0336      0.00000
    107      12.1031      0.00000
    108      12.2150      0.00000
    109      12.4175      0.00000
    110      12.4552      0.00000
    111      12.5439      0.00000
    112      12.7457      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9228      1.00000
      2      -7.4174      1.00000
      3      -7.3107      1.00000
      4      -6.7235      1.00000
      5      -6.0736      1.00000
      6      -6.0081      1.00000
      7      -5.6761      1.00000
      8      -5.5955      1.00000
      9      -5.5072      1.00000
     10      -5.4871      1.00000
     11      -5.3339      1.00000
     12      -5.2984      1.00000
     13      -4.9747      1.00000
     14      -4.9192      1.00000
     15      -4.7630      1.00000
     16      -4.6803      1.00000
     17      -4.6159      1.00000
     18      -4.5966      1.00000
     19      -4.3775      1.00000
     20      -4.2817      1.00000
     21      -4.1639      1.00000
     22      -4.1325      1.00000
     23      -4.1008      1.00000
     24      -4.0669      1.00000
     25      -3.8968      1.00000
     26      -3.6662      1.00000
     27      -3.6062      1.00000
     28      -3.5494      1.00000
     29      -3.4819      1.00000
     30      -3.3348      1.00000
     31      -3.3160      1.00000
     32      -3.2623      1.00000
     33      -3.1685      1.00000
     34      -3.0228      1.00000
     35      -3.0029      1.00000
     36      -2.9398      1.00000
     37      -2.9220      1.00000
     38      -2.8923      1.00000
     39      -2.7957      1.00000
     40      -2.6234      1.00000
     41      -2.5747      1.00000
     42      -2.4646      1.00000
     43      -2.3922      1.00000
     44      -2.1124      1.00000
     45      -2.0635      1.00000
     46      -2.0106      1.00000
     47      -1.8205      1.00000
     48      -1.8018      1.00000
     49      -1.7284      1.00000
     50      -1.6954      1.00000
     51      -1.6065      1.00000
     52      -1.5427      1.00000
     53      -1.5311      1.00000
     54      -1.4224      1.00000
     55      -1.3839      1.00000
     56      -1.2460      1.00000
     57      -0.8734      1.00000
     58      -0.8030      1.00000
     59      -0.7931      1.00000
     60      -0.6871      1.00000
     61      -0.5066      1.00000
     62      -0.4177      1.00000
     63      -0.1688      1.00000
     64      -0.0868      0.99998
     65       0.0192      0.86903
     66       0.1551      0.00326
     67       0.1988      0.00004
     68       0.5169      0.00000
     69       1.5442      0.00000
     70       2.1029      0.00000
     71       2.1818      0.00000
     72       2.2243      0.00000
     73       3.0288      0.00000
     74       3.0467      0.00000
     75       4.5584      0.00000
     76       4.7146      0.00000
     77       4.8506      0.00000
     78       5.4946      0.00000
     79       6.4268      0.00000
     80       6.8397      0.00000
     81       7.2996      0.00000
     82       7.4341      0.00000
     83       7.5076      0.00000
     84       7.5803      0.00000
     85       7.7541      0.00000
     86       7.8669      0.00000
     87       7.9841      0.00000
     88       8.0237      0.00000
     89       8.3114      0.00000
     90       8.6090      0.00000
     91       9.2104      0.00000
     92       9.4328      0.00000
     93       9.4951      0.00000
     94       9.6225      0.00000
     95       9.7241      0.00000
     96       9.8583      0.00000
     97       9.9833      0.00000
     98      10.0849      0.00000
     99      10.5044      0.00000
    100      10.6459      0.00000
    101      10.9025      0.00000
    102      11.0315      0.00000
    103      11.4554      0.00000
    104      11.5536      0.00000
    105      11.8848      0.00000
    106      12.1083      0.00000
    107      12.2495      0.00000
    108      12.5081      0.00000
    109      12.5707      0.00000
    110      12.6885      0.00000
    111      12.7818      0.00000
    112      12.8500      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9228      1.00000
      2      -7.4149      1.00000
      3      -7.3168      1.00000
      4      -6.7079      1.00000
      5      -6.0634      1.00000
      6      -6.0390      1.00000
      7      -5.6427      1.00000
      8      -5.5681      1.00000
      9      -5.4998      1.00000
     10      -5.4753      1.00000
     11      -5.3380      1.00000
     12      -5.2872      1.00000
     13      -4.9898      1.00000
     14      -4.9182      1.00000
     15      -4.8614      1.00000
     16      -4.7074      1.00000
     17      -4.6212      1.00000
     18      -4.5809      1.00000
     19      -4.3913      1.00000
     20      -4.3011      1.00000
     21      -4.1521      1.00000
     22      -4.1283      1.00000
     23      -4.1147      1.00000
     24      -4.0238      1.00000
     25      -3.8104      1.00000
     26      -3.6893      1.00000
     27      -3.6021      1.00000
     28      -3.5531      1.00000
     29      -3.4735      1.00000
     30      -3.3402      1.00000
     31      -3.3294      1.00000
     32      -3.2682      1.00000
     33      -3.1755      1.00000
     34      -3.0241      1.00000
     35      -2.9918      1.00000
     36      -2.9544      1.00000
     37      -2.9195      1.00000
     38      -2.8812      1.00000
     39      -2.7697      1.00000
     40      -2.6346      1.00000
     41      -2.5715      1.00000
     42      -2.4866      1.00000
     43      -2.4622      1.00000
     44      -2.1035      1.00000
     45      -2.0606      1.00000
     46      -1.9955      1.00000
     47      -1.8219      1.00000
     48      -1.8043      1.00000
     49      -1.7307      1.00000
     50      -1.6814      1.00000
     51      -1.6076      1.00000
     52      -1.5535      1.00000
     53      -1.5034      1.00000
     54      -1.4257      1.00000
     55      -1.4073      1.00000
     56      -1.2438      1.00000
     57      -0.8709      1.00000
     58      -0.7885      1.00000
     59      -0.7856      1.00000
     60      -0.6945      1.00000
     61      -0.4930      1.00000
     62      -0.4076      1.00000
     63      -0.1817      1.00000
     64      -0.0943      0.99999
     65       0.0097      0.91780
     66       0.1466      0.00656
     67       0.2108      0.00001
     68       0.5376      0.00000
     69       1.5502      0.00000
     70       2.1049      0.00000
     71       2.1780      0.00000
     72       2.2311      0.00000
     73       3.0232      0.00000
     74       3.0469      0.00000
     75       4.5370      0.00000
     76       4.7418      0.00000
     77       4.8459      0.00000
     78       5.5115      0.00000
     79       6.4385      0.00000
     80       6.8335      0.00000
     81       7.3071      0.00000
     82       7.4692      0.00000
     83       7.5270      0.00000
     84       7.5807      0.00000
     85       7.7418      0.00000
     86       7.8913      0.00000
     87       7.9826      0.00000
     88       8.0000      0.00000
     89       8.3240      0.00000
     90       8.5617      0.00000
     91       9.1524      0.00000
     92       9.3903      0.00000
     93       9.5465      0.00000
     94       9.6364      0.00000
     95       9.7004      0.00000
     96       9.8841      0.00000
     97       9.9845      0.00000
     98      10.0266      0.00000
     99      10.4769      0.00000
    100      10.6545      0.00000
    101      10.9071      0.00000
    102      11.0208      0.00000
    103      11.3671      0.00000
    104      11.6143      0.00000
    105      11.9283      0.00000
    106      12.1478      0.00000
    107      12.3066      0.00000
    108      12.4831      0.00000
    109      12.6619      0.00000
    110      12.6904      0.00000
    111      12.7525      0.00000
    112      12.8517      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9230      1.00000
      2      -7.4152      1.00000
      3      -7.3100      1.00000
      4      -6.7073      1.00000
      5      -6.0835      1.00000
      6      -6.0349      1.00000
      7      -5.6589      1.00000
      8      -5.5863      1.00000
      9      -5.5037      1.00000
     10      -5.4777      1.00000
     11      -5.3475      1.00000
     12      -5.2630      1.00000
     13      -4.9757      1.00000
     14      -4.9151      1.00000
     15      -4.8060      1.00000
     16      -4.7106      1.00000
     17      -4.6219      1.00000
     18      -4.5740      1.00000
     19      -4.3953      1.00000
     20      -4.2367      1.00000
     21      -4.1880      1.00000
     22      -4.1209      1.00000
     23      -4.1029      1.00000
     24      -3.9765      1.00000
     25      -3.9118      1.00000
     26      -3.7464      1.00000
     27      -3.5906      1.00000
     28      -3.5263      1.00000
     29      -3.4630      1.00000
     30      -3.3307      1.00000
     31      -3.3294      1.00000
     32      -3.2629      1.00000
     33      -3.1657      1.00000
     34      -3.0179      1.00000
     35      -2.9968      1.00000
     36      -2.9650      1.00000
     37      -2.9206      1.00000
     38      -2.8914      1.00000
     39      -2.7645      1.00000
     40      -2.6452      1.00000
     41      -2.6081      1.00000
     42      -2.5157      1.00000
     43      -2.4585      1.00000
     44      -2.1693      1.00000
     45      -2.0779      1.00000
     46      -2.0315      1.00000
     47      -1.8127      1.00000
     48      -1.7993      1.00000
     49      -1.7203      1.00000
     50      -1.6997      1.00000
     51      -1.6025      1.00000
     52      -1.5443      1.00000
     53      -1.4219      1.00000
     54      -1.4190      1.00000
     55      -1.3866      1.00000
     56      -1.0061      1.00000
     57      -0.9908      1.00000
     58      -0.8465      1.00000
     59      -0.7807      1.00000
     60      -0.7787      1.00000
     61      -0.4649      1.00000
     62      -0.3316      1.00000
     63      -0.1733      1.00000
     64      -0.1298      1.00000
     65       0.0125      0.90519
     66       0.1558      0.00308
     67       0.2081      0.00001
     68       0.5234      0.00000
     69       1.5881      0.00000
     70       2.0835      0.00000
     71       2.1707      0.00000
     72       2.1911      0.00000
     73       2.9914      0.00000
     74       3.0564      0.00000
     75       4.5521      0.00000
     76       4.6584      0.00000
     77       4.8510      0.00000
     78       5.4830      0.00000
     79       6.4999      0.00000
     80       6.7532      0.00000
     81       7.4299      0.00000
     82       7.4477      0.00000
     83       7.4877      0.00000
     84       7.5160      0.00000
     85       7.6829      0.00000
     86       7.8717      0.00000
     87       7.9930      0.00000
     88       8.0253      0.00000
     89       8.3211      0.00000
     90       8.6850      0.00000
     91       9.1925      0.00000
     92       9.3695      0.00000
     93       9.5540      0.00000
     94       9.6813      0.00000
     95       9.7757      0.00000
     96       9.7941      0.00000
     97       9.9721      0.00000
     98      10.2315      0.00000
     99      10.4840      0.00000
    100      10.6962      0.00000
    101      10.9675      0.00000
    102      11.1266      0.00000
    103      11.4480      0.00000
    104      11.6723      0.00000
    105      11.9042      0.00000
    106      12.0835      0.00000
    107      12.3806      0.00000
    108      12.4229      0.00000
    109      12.5855      0.00000
    110      12.6725      0.00000
    111      12.8099      0.00000
    112      12.8689      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   0.004  -0.003  -0.007  -0.001  -6.793   0.004  -0.003
  0.004  -6.520   0.003  -0.002  -0.012   0.004  -6.622   0.003
 -0.003   0.003  -6.505   0.006  -0.003  -0.003   0.003  -6.608
 -0.007  -0.002   0.006  -6.521   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.695  -0.001  -0.012  -0.003
 -6.793   0.004  -0.003  -0.006  -0.001  -6.874   0.004  -0.003
  0.004  -6.622   0.003  -0.002  -0.012   0.004  -6.708   0.003
 -0.003   0.003  -6.608   0.006  -0.003  -0.003   0.003  -6.694
 -0.006  -0.002   0.006  -6.623   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.792  -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
 -6.677   0.005   0.001  -0.005   0.001  -6.774   0.005   0.001
  0.005  -6.505   0.003  -0.000  -0.012   0.005  -6.607   0.003
  0.001   0.003  -6.483   0.005   0.000   0.001   0.003  -6.586
 -0.005  -0.000   0.005  -6.504   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  -6.673
 -0.005  -0.000   0.005  -6.606   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
  2.553   0.015  -0.063  -0.183  -0.006  -1.719  -0.011   0.043   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.015   4.615   0.070  -0.056  -0.213  -0.008  -2.683  -0.044   0.037   0.041   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.063   0.070   4.471   0.126  -0.034   0.045  -0.045  -2.926  -0.082   0.024   1.043  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.056   0.126   4.575   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  -0.034   0.011   2.552   0.004   0.029   0.022  -0.008  -1.718  -0.001  -0.000  -0.058  -0.001   0.001   0.003
 -1.719  -0.008   0.045   0.022   0.004   2.477   0.006  -0.031   0.107  -0.003   0.004  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.683  -0.045   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  -2.926  -0.080   0.022  -0.031   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  -2.656  -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   0.041   0.024  -0.005  -1.718  -0.003   0.093  -0.016   0.004   2.476   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.029   1.043   0.051  -0.001   0.004  -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
  0.191   0.027   0.121   0.031   0.064  -0.121  -0.017  -0.074  -0.018  -0.043   0.016  -0.004  -0.002  -0.005  -0.004   0.000
  0.027   0.065   0.006   0.035   0.009  -0.018  -0.036  -0.004  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.121   0.006   0.193  -0.007   0.083  -0.082  -0.004  -0.113   0.004  -0.056   0.022   0.000  -0.003  -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
  0.064   0.009   0.083   0.025   0.117  -0.043  -0.005  -0.051  -0.015  -0.071   0.011  -0.003  -0.001  -0.003  -0.003   0.000
 -0.121  -0.018  -0.082  -0.020  -0.043   0.071   0.011   0.049   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   0.016   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.004  -0.113   0.004  -0.051   0.049   0.002   0.060  -0.003   0.034  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.018  -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  -0.056  -0.017  -0.071   0.029   0.003   0.034   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   0.003  -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  -0.003  -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
 -0.004  -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)         0.040        -0.197
    CHARGE:  cpu time      0.4293: real time      0.4295
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7438: real time      2.7446
    STRESS:  cpu time      4.4693: real time      4.4695
    FORCOR:  cpu time      0.0615: real time      0.0615
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1088: real time      0.1088
    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   35565.37664 35484.54091-42231.00742    -0.03509    -0.25791    26.23642
  Hartree 37566.47470 37551.52627-36824.55318     0.10959     0.04383     4.11526
  E(xc)    -562.86364  -563.23500  -568.91396     0.00444    -0.01070     0.12824
  Local  -75344.20360-75273.13677 76724.89660    -0.23611    -0.05309   -23.22651
  n-local    19.08112    19.43736    19.14397     0.06663     0.00064    -0.31851
  augment   623.16220   624.84735   665.87355    -0.08959     0.09346    -0.53906
  Kinetic  1843.33124  1866.15260  1953.36687     0.16436     0.22097    -6.29714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.51868   -18.74462     9.92909    -0.01576     0.03720     0.09869
  in kB     -54.30932   -54.97194    29.11883    -0.04623     0.10910     0.28943
  external pressure =      -26.72 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
 -----------------------------------------------------------------------------------------------
   0.631E-01 0.203E-01 0.187E+04   -.102E+00 -.404E-01 -.187E+04   0.269E-01 0.156E-01 -.118E+01   -.137E-02 0.750E-03 0.155E-01
   -.474E-01 -.177E-01 0.187E+04   0.101E+00 -.357E-01 -.187E+04   -.304E-01 0.338E-01 -.118E+01   0.131E-02 -.116E-02 0.169E-01
   -.269E-01 -.442E-01 0.187E+04   0.389E-02 0.967E-01 -.187E+04   0.158E-01 -.330E-01 -.125E+01   -.167E-02 0.984E-03 0.156E-01
   0.525E-01 0.738E-02 0.187E+04   -.490E-02 -.200E-01 -.187E+04   -.248E-01 0.944E-02 -.232E+01   0.175E-02 -.565E-03 0.168E-01
   0.433E+00 0.166E+01 0.117E+03   -.445E+00 -.205E+01 -.116E+03   -.316E-02 0.393E+00 0.924E+00   -.315E-03 0.830E-03 0.595E-02
   -.817E-01 -.437E+00 0.117E+03   0.973E-01 0.419E+00 -.117E+03   -.179E-01 0.355E-01 0.995E+00   0.250E-03 0.575E-04 0.645E-02
   -.161E+01 -.858E+00 0.117E+03   0.195E+01 0.108E+01 -.117E+03   -.339E+00 -.230E+00 0.789E+00   -.706E-03 -.313E-03 0.657E-02
   0.200E+01 -.549E+00 0.117E+03   -.228E+01 0.720E+00 -.117E+03   0.272E+00 -.186E+00 0.909E+00   0.588E-03 -.534E-03 0.528E-02
   0.907E+00 0.549E+00 -.148E+04   -.692E+00 -.541E+00 0.148E+04   -.189E+00 -.275E-02 -.230E+01   0.158E-02 0.312E-03 -.136E-01
   -.239E+01 -.146E+01 -.160E+04   0.226E+01 0.138E+01 0.160E+04   0.148E+00 0.849E-01 0.645E+00   0.191E-02 -.951E-03 -.806E-02
   -.157E+01 -.239E+00 -.160E+04   0.146E+01 0.262E+00 0.160E+04   0.105E+00 -.119E-01 0.102E+01   -.121E-02 0.143E-02 -.966E-02
   0.129E+01 0.172E+01 -.161E+04   -.126E+01 -.161E+01 0.161E+04   -.357E-01 -.112E+00 0.101E+01   0.109E-02 -.943E-03 -.813E-02
   0.478E+02 -.111E+01 -.139E+04   -.877E+02 0.193E+01 0.140E+04   0.392E+02 -.803E+00 -.113E+02   0.252E-01 -.555E-03 0.736E-02
   -.779E+02 0.142E+01 -.249E+03   0.866E+02 -.159E+01 0.252E+03   -.801E+01 0.149E+00 -.295E+01   -.633E-03 -.874E-05 0.121E-03
 -----------------------------------------------------------------------------------------------
   -.311E+02 0.658E+00 0.161E+02   -.284E-13 -.888E-14 0.568E-12   0.311E+02 -.657E+00 -.162E+02   0.278E-01 -.664E-03 0.571E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.012963     -0.003745     -0.947133
      4.15779      0.80017      8.00000         0.024425     -0.020794     -0.928554
      2.77186      3.20067      8.00000        -0.008791      0.020517     -0.994484
      5.54372      3.20067      8.00000         0.024637     -0.003804     -1.574733
      5.54372      1.60033     10.26321        -0.016096      0.003652      1.159827
      2.77186      1.60033     10.26321        -0.002022      0.016692      0.989348
      6.92965      4.00083     10.26321        -0.001641     -0.006473      1.160434
      4.15779      4.00083     10.26321        -0.012586     -0.015541      1.114261
      5.52556      0.00477     12.73225         0.028065      0.005350      0.017894
      2.75218      0.00320     12.66015         0.018845      0.000522      0.003779
      6.90987      2.40635     12.66346        -0.003286      0.013148      0.005693
      4.14121      2.40687     12.66676        -0.005980     -0.010150      0.005875
      5.46511      0.01267     14.71877        -0.693625      0.014235     -0.192338
      3.60744      4.79663     15.02923         0.661019     -0.013608      0.180133
 -----------------------------------------------------------------------------------
    total drift:                               -0.001859      0.000219     -0.001452


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26194727 eV

  energy  without entropy=      -80.23656978  energy(sigma->0) =      -80.24925853
 d Force =-0.5258857E-02[-0.104E-01,-0.113E-03]  d Energy =-0.5153908E-02-0.105E-03
 d Force =-0.1301857E+01[-0.132E+01,-0.129E+01]  d Ewald  =-0.1301747E+01-0.110E-03
 


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


    POTLOK:  cpu time      3.0834: real time      3.0839


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


 Finite differences progress:
  Degree of freedom:   1/  6
  Displacement:        1/  2
  Total:               1/ 12
      MLFF:  cpu time      0.0008: real time      0.0016
    WAVPRE:  cpu time      0.3105: real time      0.3107
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3350: real time      0.3350
     LOOP+:  cpu time     60.4442: real time     60.4551


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




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


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.9479: real time      2.9481
     EDDAV:  cpu time      2.2371: real time      2.2373
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3435: real time      0.3435
    MIXING:  cpu time      0.0921: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time      5.7110: real time      5.7116

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1218515E-02  (-0.4822543E+00)
 number of electron     127.0000012 magnetization       1.1488966
 augmentation part       37.9343378 magnetization       0.6006082

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040501 electrons x Angstroem
 Tr[quadrupol]      -637.318383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000272 eV
 added-field ion interaction         -0.505323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65837E-01    rms(broyden)= 0.65714E-01
  rms(prec ) = 0.70276E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61707217
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38292.43606867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01116794
  PAW double counting   =     11055.81537142   -10749.63622588
  entropy T*S    EENTRO =        -0.02564188
  eigenvalues    EBANDS =      -442.17367859
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26316675 eV

  energy without entropy =      -80.23752487  energy(sigma->0) =      -80.25034581


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




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


    POTLOK:  cpu time      0.1008: real time      0.1008
    SETDIJ:  cpu time      2.9448: real time      2.9451
     EDDAV:  cpu time      2.3973: real time      2.3976
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3640: real time      0.3641
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      5.9106: real time      5.9114

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2421774E-02  (-0.6252691E-02)
 number of electron     127.0000012 magnetization       1.1474597
 augmentation part       37.9212738 magnetization       0.6031777

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.028860 electrons x Angstroem
 Tr[quadrupol]      -637.375123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000138 eV
 added-field ion interaction         -0.360080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45316E-01    rms(broyden)= 0.45286E-01
  rms(prec ) = 0.56094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6018
  0.6018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.76244847
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38292.91801278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.93818848
  PAW double counting   =     11054.22797018   -10748.02044940
  entropy T*S    EENTRO =        -0.02532374
  eigenvalues    EBANDS =      -441.79524648
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26558852 eV

  energy without entropy =      -80.24026479  energy(sigma->0) =      -80.25292666


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




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


    POTLOK:  cpu time      0.1212: real time      0.1213
    SETDIJ:  cpu time      2.9399: real time      2.9402
     EDDAV:  cpu time      2.3276: real time      2.3278
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3433: real time      0.3433
    MIXING:  cpu time      0.1035: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      5.8363: real time      5.8369

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1949029E-02  (-0.1562294E-02)
 number of electron     127.0000012 magnetization       1.1483258
 augmentation part       37.9262449 magnetization       0.5803259

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.052180 electrons x Angstroem
 Tr[quadrupol]      -637.331503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000451 eV
 added-field ion interaction         -0.651032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57488E-01    rms(broyden)= 0.57485E-01
  rms(prec ) = 0.80728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4953
  0.7371  0.2536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.47118412
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38292.19712496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95635438
  PAW double counting   =     11051.80499693   -10745.61014958
  entropy T*S    EENTRO =        -0.02478669
  eigenvalues    EBANDS =      -442.23284848
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26753755 eV

  energy without entropy =      -80.24275086  energy(sigma->0) =      -80.25514421


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




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


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.9389: real time      2.9398
     EDDAV:  cpu time      2.3123: real time      2.3128
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3432: real time      0.3432
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.8128: real time      5.8142

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4776628E-02  (-0.7911950E-03)
 number of electron     127.0000012 magnetization       1.1489868
 augmentation part       37.9309733 magnetization       0.5949786

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035974 electrons x Angstroem
 Tr[quadrupol]      -637.330361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000214 eV
 added-field ion interaction         -0.448837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25918E-01    rms(broyden)= 0.25918E-01
  rms(prec ) = 0.29392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5029
  0.9482  0.3348  0.2259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67361579
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38291.97105259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95759750
  PAW double counting   =     11050.90444280   -10744.71290977
  entropy T*S    EENTRO =        -0.02572525
  eigenvalues    EBANDS =      -442.65356614
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26276092 eV

  energy without entropy =      -80.23703567  energy(sigma->0) =      -80.24989830


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1112
    SETDIJ:  cpu time      2.9327: real time      2.9331
     EDDAV:  cpu time      2.3577: real time      2.3579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3431: real time      0.3431
    MIXING:  cpu time      0.1057: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time      5.8512: real time      5.8519

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2220480E-03  (-0.1097485E-03)
 number of electron     127.0000012 magnetization       1.1481838
 augmentation part       37.9293359 magnetization       0.6016053

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040295 electrons x Angstroem
 Tr[quadrupol]      -637.337241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000269 eV
 added-field ion interaction         -0.502748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19277E-01    rms(broyden)= 0.19277E-01
  rms(prec ) = 0.20867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  1.8837  0.6376  0.3223  0.1892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61964958
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38292.19293970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95582548
  PAW double counting   =     11049.80673690   -10743.61272040
  entropy T*S    EENTRO =        -0.02504158
  eigenvalues    EBANDS =      -442.37888589
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26253888 eV

  energy without entropy =      -80.23749729  energy(sigma->0) =      -80.25001809


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      2.9385: real time      2.9390
     EDDAV:  cpu time      2.3554: real time      2.3557
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3463: real time      0.3464
    MIXING:  cpu time      0.1067: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time      5.8593: real time      5.8601

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5527725E-04  (-0.4214359E-04)
 number of electron     127.0000012 magnetization       1.1484942
 augmentation part       37.9298726 magnetization       0.5945837

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038117 electrons x Angstroem
 Tr[quadrupol]      -637.333443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000241 eV
 added-field ion interaction         -0.475578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70131E-02    rms(broyden)= 0.70123E-02
  rms(prec ) = 0.76893E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  2.1033  0.6294  0.4821  0.3508  0.1846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64684798
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38292.01826769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95110742
  PAW double counting   =     11047.62304022   -10741.42355215
  entropy T*S    EENTRO =        -0.02561372
  eigenvalues    EBANDS =      -442.58088241
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26248360 eV

  energy without entropy =      -80.23686988  energy(sigma->0) =      -80.24967674


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1223: real time      0.1224
    SETDIJ:  cpu time      2.9328: real time      2.9331
     EDDAV:  cpu time      2.3894: real time      2.3896
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3603: real time      0.3603
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      5.9039: real time      5.9044

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.9967160E-05  (-0.1463497E-04)
 number of electron     127.0000012 magnetization       1.1482969
 augmentation part       37.9299047 magnetization       0.5986256

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038519 electrons x Angstroem
 Tr[quadrupol]      -637.332018

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000246 eV
 added-field ion interaction         -0.480587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46963E-02    rms(broyden)= 0.46962E-02
  rms(prec ) = 0.50186E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.2567  0.8451  0.6658  0.1855  0.3308  0.3594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64183430
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38291.98093538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95024936
  PAW double counting   =     11047.18097006   -10740.97979662
  entropy T*S    EENTRO =        -0.02527033
  eigenvalues    EBANDS =      -442.61438170
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26249357 eV

  energy without entropy =      -80.23722324  energy(sigma->0) =      -80.24985840


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1029: real time      0.1030
    SETDIJ:  cpu time      2.9342: real time      2.9345
     EDDAV:  cpu time      2.3413: real time      2.3415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3422: real time      0.3422
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      5.8206: real time      5.8212

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.8510520E-05  (-0.1827175E-05)
 number of electron     127.0000012 magnetization       1.1483886
 augmentation part       37.9297712 magnetization       0.5959682

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038826 electrons x Angstroem
 Tr[quadrupol]      -637.330821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000250 eV
 added-field ion interaction         -0.484424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16336E-02    rms(broyden)= 0.16335E-02
  rms(prec ) = 0.17218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2761  1.0695  0.6649  0.6649  0.1855  0.3834  0.3124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63799338
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38291.95859656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95011400
  PAW double counting   =     11046.95120468   -10740.74907532
  entropy T*S    EENTRO =        -0.02540748
  eigenvalues    EBANDS =      -442.63355449
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26248506 eV

  energy without entropy =      -80.23707758  energy(sigma->0) =      -80.24978132


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.9311: real time      2.9320
     EDDAV:  cpu time      2.3637: real time      2.3639
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3412: real time      0.3413
    MIXING:  cpu time      0.1010: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      5.8395: real time      5.8406

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2957633E-05  (-0.5139839E-06)
 number of electron     127.0000012 magnetization       1.1484140
 augmentation part       37.9296952 magnetization       0.5967072

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038880 electrons x Angstroem
 Tr[quadrupol]      -637.330234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000250 eV
 added-field ion interaction         -0.485093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91239E-03    rms(broyden)= 0.91236E-03
  rms(prec ) = 0.97646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.3195  1.3203  0.8594  0.6559  0.1855  0.4888  0.3955  0.3110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63732336
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38291.95051302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95026574
  PAW double counting   =     11046.88567763   -10740.68323196
  entropy T*S    EENTRO =        -0.02538023
  eigenvalues    EBANDS =      -442.64146626
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26248801 eV

  energy without entropy =      -80.23710778  energy(sigma->0) =      -80.24979790


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1017: real time      0.1018
    SETDIJ:  cpu time      2.9353: real time      2.9356
     EDDAV:  cpu time      2.2522: real time      2.2525
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.2901: real time      5.2907

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6280898E-06  (-0.2897588E-06)
 number of electron     127.0000012 magnetization       1.1484140
 augmentation part       37.9296952 magnetization       0.5967072

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038919 electrons x Angstroem
 Tr[quadrupol]      -637.329204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000251 eV
 added-field ion interaction         -0.485575 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63684047
  Ewald energy   TEWEN  =     28816.34686390
  -Hartree energ DENC   =    -38291.92982984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95028873
  PAW double counting   =     11046.83682034   -10740.63424586
  entropy T*S    EENTRO =        -0.02538520
  eigenvalues    EBANDS =      -442.66181276
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26248739 eV

  energy without entropy =      -80.23710218  energy(sigma->0) =      -80.24979478


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




 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 -73.7418       2 -73.7492       3 -73.7495       4 -73.7737       5 -74.1267
       6 -73.9478       7 -74.1236       8 -74.1196       9 -74.6395      10 -73.6389
      11 -73.6371      12 -73.6256      13 -75.2123      14 -38.8132
 
 
 
 E-fermi :   0.0634     XC(G=0):  -5.6179     alpha+bet : -5.6950

 val. band max:        0.0422232876   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0644192933   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0221960057
 Fermi energy:         0.0633621388

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7764      1.00000
      2      -9.1784      1.00000
      3      -7.5889      1.00000
      4      -7.0801      1.00000
      5      -6.7765      1.00000
      6      -6.5964      1.00000
      7      -6.5808      1.00000
      8      -6.4887      1.00000
      9      -6.3615      1.00000
     10      -6.3585      1.00000
     11      -6.2960      1.00000
     12      -5.9215      1.00000
     13      -5.9172      1.00000
     14      -5.8517      1.00000
     15      -5.7797      1.00000
     16      -5.7651      1.00000
     17      -5.6777      1.00000
     18      -4.6699      1.00000
     19      -4.5503      1.00000
     20      -4.1384      1.00000
     21      -4.0064      1.00000
     22      -3.9722      1.00000
     23      -3.9118      1.00000
     24      -3.7694      1.00000
     25      -3.6421      1.00000
     26      -3.6413      1.00000
     27      -3.5311      1.00000
     28      -3.3278      1.00000
     29      -3.3230      1.00000
     30      -3.2007      1.00000
     31      -3.1989      1.00000
     32      -2.9868      1.00000
     33      -2.9317      1.00000
     34      -2.8661      1.00000
     35      -2.8539      1.00000
     36      -2.4249      1.00000
     37      -2.2663      1.00000
     38      -2.2267      1.00000
     39      -1.9210      1.00000
     40      -1.5578      1.00000
     41      -1.4523      1.00000
     42      -1.4177      1.00000
     43      -1.4036      1.00000
     44      -1.3678      1.00000
     45      -1.3471      1.00000
     46      -1.3099      1.00000
     47      -0.9356      1.00000
     48      -0.7745      1.00000
     49      -0.6897      1.00000
     50      -0.6285      1.00000
     51      -0.3780      1.00000
     52      -0.3415      1.00000
     53      -0.2682      1.00000
     54      -0.2095      1.00000
     55      -0.2035      1.00000
     56      -0.1215      1.00000
     57      -0.1078      1.00000
     58       0.0341      0.79568
     59       0.0644      0.48807
     60       0.0673      0.45588
     61       0.2076      0.00002
     62       0.2534      0.00000
     63       0.2576      0.00000
     64       0.3799      0.00000
     65       0.3804      0.00000
     66       0.3810      0.00000
     67       0.4681      0.00000
     68       0.9750      0.00000
     69       1.1380      0.00000
     70       1.2720      0.00000
     71       1.6075      0.00000
     72       2.7121      0.00000
     73       2.7401      0.00000
     74       2.7723      0.00000
     75       2.7817      0.00000
     76       2.8109      0.00000
     77       2.8468      0.00000
     78       5.2663      0.00000
     79       5.6603      0.00000
     80       5.8461      0.00000
     81       5.8689      0.00000
     82       5.9385      0.00000
     83       6.0598      0.00000
     84       6.0951      0.00000
     85       6.4246      0.00000
     86       6.4646      0.00000
     87       6.7924      0.00000
     88       6.8545      0.00000
     89       7.7480      0.00000
     90       7.9768      0.00000
     91       8.5517      0.00000
     92       9.1535      0.00000
     93       9.4314      0.00000
     94       9.8192      0.00000
     95      10.1492      0.00000
     96      10.6151      0.00000
     97      10.7943      0.00000
     98      10.9256      0.00000
     99      11.0271      0.00000
    100      11.0382      0.00000
    101      11.0914      0.00000
    102      11.1416      0.00000
    103      11.2611      0.00000
    104      11.5535      0.00000
    105      11.9867      0.00000
    106      12.0732      0.00000
    107      12.1422      0.00000
    108      12.2705      0.00000
    109      12.4624      0.00000
    110      12.5151      0.00000
    111      12.5949      0.00000
    112      12.7899      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7749      1.00000
      2      -7.4218      1.00000
      3      -7.3285      1.00000
      4      -6.6428      1.00000
      5      -6.0902      1.00000
      6      -6.0232      1.00000
      7      -5.7240      1.00000
      8      -5.6582      1.00000
      9      -5.5390      1.00000
     10      -5.5285      1.00000
     11      -5.3757      1.00000
     12      -5.3412      1.00000
     13      -5.0579      1.00000
     14      -5.0193      1.00000
     15      -4.8186      1.00000
     16      -4.7206      1.00000
     17      -4.6507      1.00000
     18      -4.6322      1.00000
     19      -4.4092      1.00000
     20      -4.3100      1.00000
     21      -4.2319      1.00000
     22      -4.1886      1.00000
     23      -4.1560      1.00000
     24      -4.1163      1.00000
     25      -3.9534      1.00000
     26      -3.7166      1.00000
     27      -3.6288      1.00000
     28      -3.5958      1.00000
     29      -3.5068      1.00000
     30      -3.3800      1.00000
     31      -3.3388      1.00000
     32      -3.3100      1.00000
     33      -3.1912      1.00000
     34      -3.0601      1.00000
     35      -3.0338      1.00000
     36      -2.9793      1.00000
     37      -2.9539      1.00000
     38      -2.9233      1.00000
     39      -2.8409      1.00000
     40      -2.6630      1.00000
     41      -2.6379      1.00000
     42      -2.5397      1.00000
     43      -2.4336      1.00000
     44      -2.1886      1.00000
     45      -2.1665      1.00000
     46      -2.0861      1.00000
     47      -1.8577      1.00000
     48      -1.8444      1.00000
     49      -1.7629      1.00000
     50      -1.7422      1.00000
     51      -1.6408      1.00000
     52      -1.5949      1.00000
     53      -1.5565      1.00000
     54      -1.4693      1.00000
     55      -1.4491      1.00000
     56      -1.3027      1.00000
     57      -0.9269      1.00000
     58      -0.8859      1.00000
     59      -0.8358      1.00000
     60      -0.7413      1.00000
     61      -0.5452      1.00000
     62      -0.4752      1.00000
     63      -0.2180      1.00000
     64      -0.1364      1.00000
     65      -0.0478      0.99916
     66       0.0339      0.79767
     67       0.1084      0.10118
     68       0.4723      0.00000
     69       1.4988      0.00000
     70       2.0342      0.00000
     71       2.1209      0.00000
     72       2.1773      0.00000
     73       3.0068      0.00000
     74       3.0150      0.00000
     75       4.5329      0.00000
     76       4.6835      0.00000
     77       4.8168      0.00000
     78       5.4420      0.00000
     79       6.3733      0.00000
     80       6.8532      0.00000
     81       7.2935      0.00000
     82       7.3984      0.00000
     83       7.4792      0.00000
     84       7.6003      0.00000
     85       7.8128      0.00000
     86       7.9361      0.00000
     87       7.9814      0.00000
     88       8.0112      0.00000
     89       8.2850      0.00000
     90       8.5778      0.00000
     91       9.1651      0.00000
     92       9.4365      0.00000
     93       9.4793      0.00000
     94       9.6436      0.00000
     95       9.7207      0.00000
     96       9.8836      0.00000
     97      10.0119      0.00000
     98      10.0846      0.00000
     99      10.5131      0.00000
    100      10.6521      0.00000
    101      10.9715      0.00000
    102      11.1101      0.00000
    103      11.4506      0.00000
    104      11.5493      0.00000
    105      11.8726      0.00000
    106      12.1072      0.00000
    107      12.2581      0.00000
    108      12.5262      0.00000
    109      12.5876      0.00000
    110      12.7156      0.00000
    111      12.7890      0.00000
    112      12.8551      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7749      1.00000
      2      -7.4192      1.00000
      3      -7.3338      1.00000
      4      -6.6263      1.00000
      5      -6.0793      1.00000
      6      -6.0594      1.00000
      7      -5.6918      1.00000
      8      -5.6245      1.00000
      9      -5.5332      1.00000
     10      -5.5148      1.00000
     11      -5.3797      1.00000
     12      -5.3304      1.00000
     13      -5.0689      1.00000
     14      -5.0190      1.00000
     15      -4.9193      1.00000
     16      -4.7450      1.00000
     17      -4.6527      1.00000
     18      -4.6169      1.00000
     19      -4.4418      1.00000
     20      -4.3278      1.00000
     21      -4.2192      1.00000
     22      -4.1830      1.00000
     23      -4.1409      1.00000
     24      -4.1035      1.00000
     25      -3.8717      1.00000
     26      -3.7260      1.00000
     27      -3.6296      1.00000
     28      -3.5994      1.00000
     29      -3.4955      1.00000
     30      -3.3786      1.00000
     31      -3.3611      1.00000
     32      -3.3181      1.00000
     33      -3.1975      1.00000
     34      -3.0608      1.00000
     35      -3.0225      1.00000
     36      -2.9913      1.00000
     37      -2.9517      1.00000
     38      -2.9125      1.00000
     39      -2.8164      1.00000
     40      -2.6753      1.00000
     41      -2.6317      1.00000
     42      -2.5364      1.00000
     43      -2.5205      1.00000
     44      -2.1869      1.00000
     45      -2.1678      1.00000
     46      -2.0691      1.00000
     47      -1.8640      1.00000
     48      -1.8441      1.00000
     49      -1.7530      1.00000
     50      -1.7417      1.00000
     51      -1.6413      1.00000
     52      -1.6036      1.00000
     53      -1.5327      1.00000
     54      -1.4711      1.00000
     55      -1.4694      1.00000
     56      -1.2995      1.00000
     57      -0.9243      1.00000
     58      -0.8722      1.00000
     59      -0.8292      1.00000
     60      -0.7477      1.00000
     61      -0.5356      1.00000
     62      -0.4643      1.00000
     63      -0.2288      1.00000
     64      -0.1470      1.00000
     65      -0.0551      0.99960
     66       0.0270      0.84817
     67       0.1266      0.03680
     68       0.4877      0.00000
     69       1.5039      0.00000
     70       2.0355      0.00000
     71       2.1207      0.00000
     72       2.1811      0.00000
     73       3.0044      0.00000
     74       3.0142      0.00000
     75       4.5066      0.00000
     76       4.7114      0.00000
     77       4.8135      0.00000
     78       5.4645      0.00000
     79       6.3851      0.00000
     80       6.8482      0.00000
     81       7.2972      0.00000
     82       7.4387      0.00000
     83       7.4959      0.00000
     84       7.6045      0.00000
     85       7.8007      0.00000
     86       7.9593      0.00000
     87       7.9800      0.00000
     88       7.9880      0.00000
     89       8.2997      0.00000
     90       8.5223      0.00000
     91       9.1034      0.00000
     92       9.3992      0.00000
     93       9.5215      0.00000
     94       9.6503      0.00000
     95       9.7157      0.00000
     96       9.9092      0.00000
     97      10.0103      0.00000
     98      10.0311      0.00000
     99      10.4817      0.00000
    100      10.6502      0.00000
    101      10.9751      0.00000
    102      11.0987      0.00000
    103      11.3699      0.00000
    104      11.6211      0.00000
    105      11.9165      0.00000
    106      12.1483      0.00000
    107      12.2958      0.00000
    108      12.4964      0.00000
    109      12.6917      0.00000
    110      12.7173      0.00000
    111      12.7630      0.00000
    112      12.8436      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7751      1.00000
      2      -7.4210      1.00000
      3      -7.3270      1.00000
      4      -6.6242      1.00000
      5      -6.0951      1.00000
      6      -6.0556      1.00000
      7      -5.7065      1.00000
      8      -5.6449      1.00000
      9      -5.5369      1.00000
     10      -5.5161      1.00000
     11      -5.3891      1.00000
     12      -5.3026      1.00000
     13      -5.0600      1.00000
     14      -5.0146      1.00000
     15      -4.8662      1.00000
     16      -4.7481      1.00000
     17      -4.6570      1.00000
     18      -4.6085      1.00000
     19      -4.4331      1.00000
     20      -4.2806      1.00000
     21      -4.2424      1.00000
     22      -4.1832      1.00000
     23      -4.1346      1.00000
     24      -4.0400      1.00000
     25      -3.9631      1.00000
     26      -3.7985      1.00000
     27      -3.6132      1.00000
     28      -3.5778      1.00000
     29      -3.4824      1.00000
     30      -3.3787      1.00000
     31      -3.3503      1.00000
     32      -3.3123      1.00000
     33      -3.1875      1.00000
     34      -3.0561      1.00000
     35      -3.0320      1.00000
     36      -3.0043      1.00000
     37      -2.9530      1.00000
     38      -2.9220      1.00000
     39      -2.8084      1.00000
     40      -2.6788      1.00000
     41      -2.6570      1.00000
     42      -2.5695      1.00000
     43      -2.5333      1.00000
     44      -2.2228      1.00000
     45      -2.1767      1.00000
     46      -2.1529      1.00000
     47      -1.8611      1.00000
     48      -1.8292      1.00000
     49      -1.7651      1.00000
     50      -1.7410      1.00000
     51      -1.6349      1.00000
     52      -1.5963      1.00000
     53      -1.4704      1.00000
     54      -1.4671      1.00000
     55      -1.4276      1.00000
     56      -1.0643      1.00000
     57      -1.0478      1.00000
     58      -0.9070      1.00000
     59      -0.8541      1.00000
     60      -0.8243      1.00000
     61      -0.5146      1.00000
     62      -0.3736      1.00000
     63      -0.2233      1.00000
     64      -0.1844      1.00000
     65      -0.0538      0.99954
     66       0.0422      0.72505
     67       0.1215      0.04999
     68       0.4769      0.00000
     69       1.5428      0.00000
     70       2.0252      0.00000
     71       2.1114      0.00000
     72       2.1324      0.00000
     73       2.9743      0.00000
     74       3.0239      0.00000
     75       4.5023      0.00000
     76       4.6367      0.00000
     77       4.8184      0.00000
     78       5.4320      0.00000
     79       6.4475      0.00000
     80       6.7635      0.00000
     81       7.4168      0.00000
     82       7.4489      0.00000
     83       7.4684      0.00000
     84       7.4899      0.00000
     85       7.7492      0.00000
     86       7.9573      0.00000
     87       7.9814      0.00000
     88       8.0063      0.00000
     89       8.3034      0.00000
     90       8.6711      0.00000
     91       9.1635      0.00000
     92       9.3686      0.00000
     93       9.5489      0.00000
     94       9.7106      0.00000
     95       9.7826      0.00000
     96       9.8258      0.00000
     97       9.9921      0.00000
     98      10.2321      0.00000
     99      10.5063      0.00000
    100      10.6998      0.00000
    101      11.0554      0.00000
    102      11.2000      0.00000
    103      11.4441      0.00000
    104      11.6812      0.00000
    105      11.8557      0.00000
    106      12.0904      0.00000
    107      12.3752      0.00000
    108      12.4238      0.00000
    109      12.5962      0.00000
    110      12.7052      0.00000
    111      12.8221      0.00000
    112      12.8604      0.00000
 Fermi energy:         0.0633621388

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7639      1.00000
      2      -9.1620      1.00000
      3      -7.5817      1.00000
      4      -7.0348      1.00000
      5      -6.7397      1.00000
      6      -6.5133      1.00000
      7      -6.4906      1.00000
      8      -6.4264      1.00000
      9      -6.3286      1.00000
     10      -6.3260      1.00000
     11      -6.2596      1.00000
     12      -5.9035      1.00000
     13      -5.8998      1.00000
     14      -5.8339      1.00000
     15      -5.7231      1.00000
     16      -5.7072      1.00000
     17      -5.6201      1.00000
     18      -4.6463      1.00000
     19      -4.5297      1.00000
     20      -4.1142      1.00000
     21      -3.9565      1.00000
     22      -3.9097      1.00000
     23      -3.8440      1.00000
     24      -3.6945      1.00000
     25      -3.5197      1.00000
     26      -3.5172      1.00000
     27      -3.4682      1.00000
     28      -3.2746      1.00000
     29      -3.2675      1.00000
     30      -3.1750      1.00000
     31      -3.1726      1.00000
     32      -2.9616      1.00000
     33      -2.8648      1.00000
     34      -2.7997      1.00000
     35      -2.7957      1.00000
     36      -2.3891      1.00000
     37      -2.2429      1.00000
     38      -2.2015      1.00000
     39      -1.8514      1.00000
     40      -1.5261      1.00000
     41      -1.4056      1.00000
     42      -1.3481      1.00000
     43      -1.3325      1.00000
     44      -1.3255      1.00000
     45      -1.2877      1.00000
     46      -1.2371      1.00000
     47      -0.8919      1.00000
     48      -0.7436      1.00000
     49      -0.6603      1.00000
     50      -0.5823      1.00000
     51      -0.3094      1.00000
     52      -0.2765      1.00000
     53      -0.2136      1.00000
     54      -0.1610      1.00000
     55      -0.1535      1.00000
     56      -0.0574      0.99968
     57      -0.0423      0.99860
     58       0.1928      0.00012
     59       0.2031      0.00004
     60       0.2087      0.00002
     61       0.2562      0.00000
     62       0.2885      0.00000
     63       0.2930      0.00000
     64       0.4242      0.00000
     65       0.4604      0.00000
     66       0.4640      0.00000
     67       0.4911      0.00000
     68       0.9929      0.00000
     69       1.1454      0.00000
     70       1.2822      0.00000
     71       1.6235      0.00000
     72       2.7441      0.00000
     73       2.7842      0.00000
     74       2.8111      0.00000
     75       2.8236      0.00000
     76       2.8667      0.00000
     77       2.8874      0.00000
     78       5.2725      0.00000
     79       5.6562      0.00000
     80       5.8700      0.00000
     81       5.8978      0.00000
     82       5.9981      0.00000
     83       6.0875      0.00000
     84       6.1203      0.00000
     85       6.4571      0.00000
     86       6.4890      0.00000
     87       6.8393      0.00000
     88       6.9058      0.00000
     89       7.7794      0.00000
     90       7.9782      0.00000
     91       8.5675      0.00000
     92       9.1648      0.00000
     93       9.4438      0.00000
     94       9.8325      0.00000
     95      10.1746      0.00000
     96      10.6350      0.00000
     97      10.8117      0.00000
     98      10.9360      0.00000
     99      11.0314      0.00000
    100      11.0415      0.00000
    101      11.0944      0.00000
    102      11.1473      0.00000
    103      11.2691      0.00000
    104      11.5656      0.00000
    105      11.9892      0.00000
    106      12.0698      0.00000
    107      12.1400      0.00000
    108      12.2710      0.00000
    109      12.4583      0.00000
    110      12.5158      0.00000
    111      12.5944      0.00000
    112      12.7800      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7624      1.00000
      2      -7.4017      1.00000
      3      -7.3059      1.00000
      4      -6.6314      1.00000
      5      -6.0699      1.00000
      6      -5.9985      1.00000
      7      -5.6738      1.00000
      8      -5.5909      1.00000
      9      -5.5011      1.00000
     10      -5.4828      1.00000
     11      -5.3305      1.00000
     12      -5.2946      1.00000
     13      -4.9728      1.00000
     14      -4.9149      1.00000
     15      -4.7644      1.00000
     16      -4.6763      1.00000
     17      -4.6117      1.00000
     18      -4.5939      1.00000
     19      -4.3742      1.00000
     20      -4.2808      1.00000
     21      -4.1596      1.00000
     22      -4.1279      1.00000
     23      -4.0944      1.00000
     24      -4.0636      1.00000
     25      -3.8876      1.00000
     26      -3.6636      1.00000
     27      -3.5972      1.00000
     28      -3.5469      1.00000
     29      -3.4680      1.00000
     30      -3.3307      1.00000
     31      -3.3096      1.00000
     32      -3.2581      1.00000
     33      -3.1645      1.00000
     34      -3.0186      1.00000
     35      -2.9988      1.00000
     36      -2.9367      1.00000
     37      -2.9174      1.00000
     38      -2.8878      1.00000
     39      -2.7930      1.00000
     40      -2.6186      1.00000
     41      -2.5697      1.00000
     42      -2.4601      1.00000
     43      -2.4032      1.00000
     44      -2.1073      1.00000
     45      -2.0586      1.00000
     46      -2.0059      1.00000
     47      -1.8166      1.00000
     48      -1.7980      1.00000
     49      -1.7246      1.00000
     50      -1.6900      1.00000
     51      -1.6021      1.00000
     52      -1.5389      1.00000
     53      -1.5237      1.00000
     54      -1.4183      1.00000
     55      -1.3853      1.00000
     56      -1.2414      1.00000
     57      -0.8691      1.00000
     58      -0.7979      1.00000
     59      -0.7889      1.00000
     60      -0.6816      1.00000
     61      -0.4987      1.00000
     62      -0.4134      1.00000
     63      -0.1644      1.00000
     64      -0.0817      0.99998
     65       0.0236      0.86976
     66       0.1580      0.00373
     67       0.2027      0.00004
     68       0.5257      0.00000
     69       1.5486      0.00000
     70       2.1079      0.00000
     71       2.1857      0.00000
     72       2.2287      0.00000
     73       3.0323      0.00000
     74       3.0502      0.00000
     75       4.5547      0.00000
     76       4.7148      0.00000
     77       4.8547      0.00000
     78       5.4766      0.00000
     79       6.3852      0.00000
     80       6.8572      0.00000
     81       7.2834      0.00000
     82       7.4372      0.00000
     83       7.5133      0.00000
     84       7.6131      0.00000
     85       7.8258      0.00000
     86       7.9309      0.00000
     87       7.9952      0.00000
     88       8.0322      0.00000
     89       8.3081      0.00000
     90       8.6009      0.00000
     91       9.1743      0.00000
     92       9.4490      0.00000
     93       9.4937      0.00000
     94       9.6522      0.00000
     95       9.7347      0.00000
     96       9.8893      0.00000
     97      10.0163      0.00000
     98      10.0914      0.00000
     99      10.5232      0.00000
    100      10.6504      0.00000
    101      10.9741      0.00000
    102      11.1076      0.00000
    103      11.4576      0.00000
    104      11.5572      0.00000
    105      11.8793      0.00000
    106      12.1260      0.00000
    107      12.2780      0.00000
    108      12.5356      0.00000
    109      12.5977      0.00000
    110      12.7246      0.00000
    111      12.8051      0.00000
    112      12.8693      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7624      1.00000
      2      -7.3995      1.00000
      3      -7.3116      1.00000
      4      -6.6152      1.00000
      5      -6.0597      1.00000
      6      -6.0332      1.00000
      7      -5.6382      1.00000
      8      -5.5633      1.00000
      9      -5.4952      1.00000
     10      -5.4696      1.00000
     11      -5.3347      1.00000
     12      -5.2841      1.00000
     13      -4.9903      1.00000
     14      -4.9130      1.00000
     15      -4.8602      1.00000
     16      -4.7024      1.00000
     17      -4.6150      1.00000
     18      -4.5786      1.00000
     19      -4.3890      1.00000
     20      -4.2988      1.00000
     21      -4.1470      1.00000
     22      -4.1241      1.00000
     23      -4.1096      1.00000
     24      -4.0208      1.00000
     25      -3.8111      1.00000
     26      -3.6799      1.00000
     27      -3.6039      1.00000
     28      -3.5452      1.00000
     29      -3.4575      1.00000
     30      -3.3324      1.00000
     31      -3.3242      1.00000
     32      -3.2635      1.00000
     33      -3.1709      1.00000
     34      -3.0196      1.00000
     35      -2.9874      1.00000
     36      -2.9496      1.00000
     37      -2.9149      1.00000
     38      -2.8763      1.00000
     39      -2.7673      1.00000
     40      -2.6300      1.00000
     41      -2.5697      1.00000
     42      -2.4886      1.00000
     43      -2.4576      1.00000
     44      -2.0989      1.00000
     45      -2.0568      1.00000
     46      -1.9940      1.00000
     47      -1.8187      1.00000
     48      -1.7992      1.00000
     49      -1.7258      1.00000
     50      -1.6789      1.00000
     51      -1.6034      1.00000
     52      -1.5492      1.00000
     53      -1.4984      1.00000
     54      -1.4210      1.00000
     55      -1.4030      1.00000
     56      -1.2380      1.00000
     57      -0.8667      1.00000
     58      -0.7846      1.00000
     59      -0.7817      1.00000
     60      -0.6883      1.00000
     61      -0.4882      1.00000
     62      -0.4029      1.00000
     63      -0.1776      1.00000
     64      -0.0900      0.99999
     65       0.0143      0.91726
     66       0.1533      0.00549
     67       0.2151      0.00001
     68       0.5414      0.00000
     69       1.5548      0.00000
     70       2.1089      0.00000
     71       2.1823      0.00000
     72       2.2331      0.00000
     73       3.0270      0.00000
     74       3.0514      0.00000
     75       4.5297      0.00000
     76       4.7433      0.00000
     77       4.8500      0.00000
     78       5.4963      0.00000
     79       6.3998      0.00000
     80       6.8510      0.00000
     81       7.2899      0.00000
     82       7.4764      0.00000
     83       7.5302      0.00000
     84       7.6140      0.00000
     85       7.8129      0.00000
     86       7.9581      0.00000
     87       7.9923      0.00000
     88       8.0073      0.00000
     89       8.3234      0.00000
     90       8.5450      0.00000
     91       9.1171      0.00000
     92       9.4110      0.00000
     93       9.5351      0.00000
     94       9.6620      0.00000
     95       9.7256      0.00000
     96       9.9139      0.00000
     97      10.0183      0.00000
     98      10.0338      0.00000
     99      10.4902      0.00000
    100      10.6516      0.00000
    101      10.9869      0.00000
    102      11.0892      0.00000
    103      11.3682      0.00000
    104      11.6295      0.00000
    105      11.9314      0.00000
    106      12.1673      0.00000
    107      12.3113      0.00000
    108      12.5072      0.00000
    109      12.6994      0.00000
    110      12.7276      0.00000
    111      12.7761      0.00000
    112      12.8631      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7626      1.00000
      2      -7.4012      1.00000
      3      -7.3051      1.00000
      4      -6.6126      1.00000
      5      -6.0768      1.00000
      6      -6.0303      1.00000
      7      -5.6566      1.00000
      8      -5.5821      1.00000
      9      -5.4964      1.00000
     10      -5.4726      1.00000
     11      -5.3445      1.00000
     12      -5.2559      1.00000
     13      -4.9742      1.00000
     14      -4.9099      1.00000
     15      -4.8107      1.00000
     16      -4.7061      1.00000
     17      -4.6163      1.00000
     18      -4.5708      1.00000
     19      -4.3907      1.00000
     20      -4.2290      1.00000
     21      -4.1866      1.00000
     22      -4.1166      1.00000
     23      -4.0976      1.00000
     24      -3.9720      1.00000
     25      -3.9115      1.00000
     26      -3.7413      1.00000
     27      -3.5845      1.00000
     28      -3.5216      1.00000
     29      -3.4487      1.00000
     30      -3.3266      1.00000
     31      -3.3217      1.00000
     32      -3.2584      1.00000
     33      -3.1613      1.00000
     34      -3.0136      1.00000
     35      -2.9932      1.00000
     36      -2.9623      1.00000
     37      -2.9162      1.00000
     38      -2.8869      1.00000
     39      -2.7594      1.00000
     40      -2.6429      1.00000
     41      -2.6101      1.00000
     42      -2.5194      1.00000
     43      -2.4541      1.00000
     44      -2.1644      1.00000
     45      -2.0737      1.00000
     46      -2.0276      1.00000
     47      -1.8087      1.00000
     48      -1.7955      1.00000
     49      -1.7163      1.00000
     50      -1.6958      1.00000
     51      -1.5981      1.00000
     52      -1.5399      1.00000
     53      -1.4156      1.00000
     54      -1.4105      1.00000
     55      -1.3882      1.00000
     56      -1.0009      1.00000
     57      -0.9860      1.00000
     58      -0.8421      1.00000
     59      -0.7764      1.00000
     60      -0.7742      1.00000
     61      -0.4616      1.00000
     62      -0.3248      1.00000
     63      -0.1690      1.00000
     64      -0.1254      1.00000
     65       0.0169      0.90537
     66       0.1602      0.00307
     67       0.2126      0.00001
     68       0.5302      0.00000
     69       1.5921      0.00000
     70       2.0858      0.00000
     71       2.1741      0.00000
     72       2.1925      0.00000
     73       2.9960      0.00000
     74       3.0613      0.00000
     75       4.5293      0.00000
     76       4.6599      0.00000
     77       4.8565      0.00000
     78       5.4678      0.00000
     79       6.4600      0.00000
     80       6.7703      0.00000
     81       7.4213      0.00000
     82       7.4550      0.00000
     83       7.4933      0.00000
     84       7.5214      0.00000
     85       7.7608      0.00000
     86       7.9559      0.00000
     87       7.9982      0.00000
     88       8.0302      0.00000
     89       8.3268      0.00000
     90       8.6965      0.00000
     91       9.1674      0.00000
     92       9.3825      0.00000
     93       9.5658      0.00000
     94       9.7207      0.00000
     95       9.7942      0.00000
     96       9.8296      0.00000
     97       9.9974      0.00000
     98      10.2387      0.00000
     99      10.5146      0.00000
    100      10.7049      0.00000
    101      11.0479      0.00000
    102      11.1937      0.00000
    103      11.4542      0.00000
    104      11.6940      0.00000
    105      11.8645      0.00000
    106      12.1086      0.00000
    107      12.3897      0.00000
    108      12.4347      0.00000
    109      12.6099      0.00000
    110      12.7124      0.00000
    111      12.8348      0.00000
    112      12.8795      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  -6.620   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  -6.694  -0.001  -0.012  -0.003
 -6.792   0.004  -0.003  -0.007  -0.001  -6.873   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  -6.791  -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  -6.502   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  -6.854   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  -6.605   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   0.005   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  -0.066  -0.182  -0.007  -1.716  -0.011   0.044   0.006   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.016   4.617   0.070  -0.055  -0.212  -0.009  -2.685  -0.044   0.037   0.040   0.029  -0.011  -0.276  -0.004  -0.000   0.019
 -0.066   0.070   4.469   0.127  -0.036   0.047  -0.045  -2.925  -0.083   0.025   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.182  -0.055   0.127   4.576   0.011   0.021   0.037  -0.081  -2.657  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.007  -0.212  -0.036   0.011   2.551   0.005   0.028   0.024  -0.008  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.716  -0.009   0.047   0.021   0.005   2.474   0.006  -0.032   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.685  -0.045   0.037   0.028   0.006   2.639   0.029  -0.025   0.094  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.044  -0.044  -2.925  -0.081   0.024  -0.032   0.029   3.160   0.053  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.006   0.037  -0.083  -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
  0.005   0.040   0.025  -0.005  -1.717  -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   0.005  -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  -0.276   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  -0.001   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
  0.188   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   0.189  -0.007   0.080  -0.080  -0.003  -0.110   0.004  -0.054   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.032   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   0.080   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   0.015   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.073  -0.003  -0.110   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  -0.054  -0.016   0.012   0.014  -0.003   0.027   0.010   0.003   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.005  -0.054  -0.017  -0.069   0.029   0.003   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   0.003  -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)         0.127        -0.132
    CHARGE:  cpu time      0.4106: real time      0.4106
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7204: real time      2.7206
    STRESS:  cpu time      4.4537: real time      4.4540
    FORCOR:  cpu time      0.0616: real time      0.0616
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1115: real time      0.1115
    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   35563.94208 35484.63241-42232.24125     0.04562    -0.21942    22.44344
  Hartree 37566.43797 37551.10543-36825.86812     0.14178     0.04793     3.28931
  E(xc)    -562.74873  -563.12430  -568.80465     0.00162    -0.01066     0.11097
  Local  -75343.57875-75272.61589 76727.38008    -0.38394    -0.08630   -19.61424
  n-local    19.56502    19.61989    19.40908     0.02542    -0.00163    -0.20781
  augment   623.11641   624.80200   665.83473    -0.04588     0.09446    -0.42452
  Kinetic  1842.45659  1865.71826  1953.02691     0.24762     0.22147    -5.74978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.68675   -18.73954     9.85944     0.03225     0.04586    -0.15262
  in kB     -57.73491   -54.95704    28.91458     0.09457     0.13449    -0.44758
  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
 -----------------------------------------------------------------------------------------------
   0.599E-01 0.253E-01 0.187E+04   -.102E+00 -.415E-01 -.187E+04   0.256E-01 0.158E-01 -.118E+01   0.288E-02 -.402E-02 0.135E-01
   -.433E-01 -.176E-01 0.187E+04   0.101E+00 -.346E-01 -.187E+04   -.312E-01 0.337E-01 -.119E+01   -.285E-02 -.134E-02 0.108E-01
   -.322E-01 -.444E-01 0.187E+04   0.568E-02 0.969E-01 -.187E+04   0.157E-01 -.328E-01 -.125E+01   0.233E-02 0.978E-03 0.162E-01
   0.466E-01 0.263E-02 0.187E+04   -.668E-02 -.202E-01 -.187E+04   -.184E-01 0.920E-02 -.232E+01   -.235E-02 0.428E-02 0.138E-01
   0.399E+00 0.166E+01 0.117E+03   -.410E+00 -.205E+01 -.116E+03   0.181E-03 0.394E+00 0.924E+00   -.191E-03 -.831E-03 0.486E-02
   -.461E-01 -.441E+00 0.117E+03   0.632E-01 0.422E+00 -.117E+03   -.194E-01 0.357E-01 0.992E+00   0.282E-03 -.381E-03 0.466E-02
   -.163E+01 -.845E+00 0.117E+03   0.195E+01 0.106E+01 -.117E+03   -.328E+00 -.225E+00 0.798E+00   0.302E-03 0.664E-03 0.521E-02
   0.199E+01 -.564E+00 0.117E+03   -.229E+01 0.742E+00 -.117E+03   0.284E+00 -.192E+00 0.899E+00   -.324E-03 0.452E-03 0.558E-02
   -.184E+01 0.553E+00 -.148E+04   0.199E+01 -.540E+00 0.148E+04   -.166E+00 -.240E-02 -.231E+01   0.240E-02 -.352E-02 -.751E-02
   -.109E+01 -.146E+01 -.160E+04   0.934E+00 0.138E+01 0.160E+04   0.159E+00 0.850E-01 0.644E+00   -.277E-02 -.904E-03 -.115E-01
   -.151E+01 0.477E+00 -.160E+04   0.139E+01 -.466E+00 0.160E+04   0.107E+00 -.226E-02 0.102E+01   0.244E-02 0.842E-03 -.664E-02
   0.135E+01 0.993E+00 -.161E+04   -.132E+01 -.882E+00 0.161E+04   -.333E-01 -.121E+00 0.100E+01   -.263E-02 0.388E-02 -.923E-02
   0.464E+02 -.104E+01 -.139E+04   -.841E+02 0.179E+01 0.140E+04   0.384E+02 -.761E+00 -.118E+02   -.724E-02 0.156E-03 -.266E-02
   -.752E+02 0.133E+01 -.247E+03   0.818E+02 -.145E+01 0.250E+03   -.725E+01 0.130E+00 -.259E+01   -.328E-03 0.179E-04 -.748E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.633E+00 0.163E+02   -.426E-13 -.866E-14 0.824E-12   0.312E+02 -.633E+00 -.163E+02   -.806E-02 0.268E-03 0.363E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013568     -0.004399     -0.946029
      4.15779      0.80017      8.00000         0.023845     -0.019850     -0.929544
      2.77186      3.20067      8.00000        -0.008440      0.020664     -0.995146
      5.54372      3.20067      8.00000         0.019215     -0.004137     -1.574358
      5.54372      1.60033     10.26321        -0.010781      0.004145      1.159083
      2.77186      1.60033     10.26321        -0.001936      0.016528      0.988502
      6.92965      4.00083     10.26321        -0.003730     -0.009835      1.146081
      4.15779      4.00083     10.26321        -0.013420     -0.013905      1.124501
      5.52556      0.00477     12.73225        -0.009392      0.007077      0.003075
      2.75218      0.00320     12.66015         0.005733      0.000593      0.008007
      6.90987      2.40635     12.66346        -0.005494      0.009446      0.006913
      4.14121      2.40687     12.66676        -0.008280     -0.006234      0.006963
      5.43511      0.01267     14.71877         0.612146     -0.009275      0.179989
      3.60744      4.79663     15.02923        -0.585897      0.009180     -0.178037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000718      0.000027     -0.000203


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26248739 eV

  energy  without entropy=      -80.23710218  energy(sigma->0) =      -80.24979478
 d Force = 0.1222187E-02[-0.184E-01, 0.208E-01]  d Energy = 0.5401158E-03 0.682E-03
 d Force = 0.2577726E+01[ 0.252E+01, 0.263E+01]  d Ewald  = 0.2576866E+01 0.860E-03
 


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


    POTLOK:  cpu time      3.0630: real time      3.0634


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


 Finite differences progress:
  Degree of freedom:   1/  6
  Displacement:        2/  2
  Total:               2/ 12
      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2987: real time      0.2988
    FEWALD:  cpu time      0.0114: real time      0.0114
    ORTHCH:  cpu time      0.3351: real time      0.3351
     LOOP+:  cpu time     72.4371: real time     72.4478


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      0.0903: real time      0.0904
    SETDIJ:  cpu time      2.9383: real time      2.9387
     EDDAV:  cpu time      2.2377: real time      2.2381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3429: real time      0.3429
    MIXING:  cpu time      0.0921: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time      5.7023: real time      5.7030

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3390990E-02  (-0.2495433E+00)
 number of electron     127.0000013 magnetization       1.1487207
 augmentation part       37.9312599 magnetization       0.5953195

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038954 electrons x Angstroem
 Tr[quadrupol]      -637.324687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000251 eV
 added-field ion interaction         -0.486014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35965E-01    rms(broyden)= 0.35754E-01
  rms(prec ) = 0.37732E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63640129
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.41524262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97026063
  PAW double counting   =     11046.82041827   -10740.61781381
  entropy T*S    EENTRO =        -0.02524539
  eigenvalues    EBANDS =      -443.43222215
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26587900 eV

  energy without entropy =      -80.24063361  energy(sigma->0) =      -80.25325631


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




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


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.9398: real time      2.9408
     EDDAV:  cpu time      2.3367: real time      2.3370
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3675: real time      0.3676
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      5.8407: real time      5.8421

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1668991E-02  (-0.2743508E-02)
 number of electron     127.0000013 magnetization       1.1495738
 augmentation part       37.9373521 magnetization       0.5932587

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.044511 electrons x Angstroem
 Tr[quadrupol]      -637.297822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000328 eV
 added-field ion interaction         -0.555355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22719E-01    rms(broyden)= 0.22693E-01
  rms(prec ) = 0.27504E-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 =       270.56698381
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.16171433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00297537
  PAW double counting   =     11047.99778619   -10741.81025111
  entropy T*S    EENTRO =        -0.02538814
  eigenvalues    EBANDS =      -443.63550457
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26754799 eV

  energy without entropy =      -80.24215985  energy(sigma->0) =      -80.25485392


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




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


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.9520: real time      2.9524
     EDDAV:  cpu time      2.3438: real time      2.3441
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3508: real time      0.3508
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      5.8564: real time      5.8572

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.9728598E-03  (-0.4291420E-03)
 number of electron     127.0000013 magnetization       1.1493272
 augmentation part       37.9352691 magnetization       0.6033109

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032233 electrons x Angstroem
 Tr[quadrupol]      -637.319545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000172 eV
 added-field ion interaction         -0.402165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31929E-01    rms(broyden)= 0.31927E-01
  rms(prec ) = 0.44917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5719
  0.8806  0.2631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.72032949
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.54350988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99580595
  PAW double counting   =     11049.20815140   -10743.01454101
  entropy T*S    EENTRO =        -0.02576873
  eigenvalues    EBANDS =      -443.40655285
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26852085 eV

  energy without entropy =      -80.24275213  energy(sigma->0) =      -80.25563649


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




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


    POTLOK:  cpu time      0.1034: real time      0.1035
    SETDIJ:  cpu time      2.9682: real time      2.9686
     EDDAV:  cpu time      2.3642: real time      2.3647
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3462: real time      0.3463
    MIXING:  cpu time      0.0951: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      5.8780: real time      5.8791

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1407197E-02  (-0.2567841E-03)
 number of electron     127.0000013 magnetization       1.1488330
 augmentation part       37.9321426 magnetization       0.5995162

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041651 electrons x Angstroem
 Tr[quadrupol]      -637.320308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000287 eV
 added-field ion interaction         -0.519672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16746E-01    rms(broyden)= 0.16745E-01
  rms(prec ) = 0.19182E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5563
  1.1279  0.3195  0.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.60270729
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.69519875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99588433
  PAW double counting   =     11049.71068480   -10743.51505086
  entropy T*S    EENTRO =        -0.02506445
  eigenvalues    EBANDS =      -443.13864078
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26711366 eV

  energy without entropy =      -80.24204921  energy(sigma->0) =      -80.25458143


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1034: real time      0.1034
    SETDIJ:  cpu time      2.9545: real time      2.9549
     EDDAV:  cpu time      2.3354: real time      2.3359
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.3431: real time      0.3432
    MIXING:  cpu time      0.0953: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      5.8325: real time      5.8336

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.7459129E-04  (-0.4235969E-04)
 number of electron     127.0000013 magnetization       1.1491647
 augmentation part       37.9332460 magnetization       0.5941812

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039033 electrons x Angstroem
 Tr[quadrupol]      -637.315550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000252 eV
 added-field ion interaction         -0.487005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10704E-01    rms(broyden)= 0.10703E-01
  rms(prec ) = 0.11462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  1.9526  0.6836  0.3230  0.1888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63540912
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.55707512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99763297
  PAW double counting   =     11050.12717619   -10743.93277611
  entropy T*S    EENTRO =        -0.02555377
  eigenvalues    EBANDS =      -443.30941711
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26703907 eV

  energy without entropy =      -80.24148530  energy(sigma->0) =      -80.25426218


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1014
    SETDIJ:  cpu time      2.9503: real time      2.9505
     EDDAV:  cpu time      2.3637: real time      2.3642
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4092: real time      0.4092
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      5.9250: real time      5.9262

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1764329E-04  (-0.1189224E-04)
 number of electron     127.0000013 magnetization       1.1489586
 augmentation part       37.9331186 magnetization       0.5979568

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040158 electrons x Angstroem
 Tr[quadrupol]      -637.316657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000267 eV
 added-field ion interaction         -0.501044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33849E-02    rms(broyden)= 0.33842E-02
  rms(prec ) = 0.37228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1979  0.7593  0.5136  0.3466  0.1850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62135545
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.63408495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00072957
  PAW double counting   =     11050.93806607   -10744.74598320
  entropy T*S    EENTRO =        -0.02525440
  eigenvalues    EBANDS =      -443.21945002
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26705671 eV

  energy without entropy =      -80.24180231  energy(sigma->0) =      -80.25442951


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1154: real time      0.1155
    SETDIJ:  cpu time      2.9813: real time      2.9828
     EDDAV:  cpu time      2.4155: real time      2.4162
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.4583: real time      0.4584
    MIXING:  cpu time      0.1059: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time      6.0773: real time      6.0797

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.9958516E-05  (-0.4323754E-05)
 number of electron     127.0000013 magnetization       1.1489935
 augmentation part       37.9330000 magnetization       0.5961245

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040022 electrons x Angstroem
 Tr[quadrupol]      -637.317635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000265 eV
 added-field ion interaction         -0.499336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28280E-02    rms(broyden)= 0.28280E-02
  rms(prec ) = 0.30489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.3225  0.9606  0.6347  0.1858  0.3310  0.3724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62306555
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.65402742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00062247
  PAW double counting   =     11051.11140315   -10744.91991027
  entropy T*S    EENTRO =        -0.02542039
  eigenvalues    EBANDS =      -443.20036453
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706667 eV

  energy without entropy =      -80.24164628  energy(sigma->0) =      -80.25435647


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9394: real time      2.9398
     EDDAV:  cpu time      2.3318: real time      2.3321
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3442: real time      0.3443
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      5.8270: real time      5.8279

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2224660E-05  (-0.5441181E-06)
 number of electron     127.0000013 magnetization       1.1488407
 augmentation part       37.9330615 magnetization       0.5973184

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039876 electrons x Angstroem
 Tr[quadrupol]      -637.317959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000263 eV
 added-field ion interaction         -0.497516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89837E-03    rms(broyden)= 0.89834E-03
  rms(prec ) = 0.96372E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8311
  2.3539  1.0220  0.9177  0.6411  0.1858  0.3207  0.3762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62488732
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.65264833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00023876
  PAW double counting   =     11051.14556260   -10744.95421341
  entropy T*S    EENTRO =        -0.02534244
  eigenvalues    EBANDS =      -443.20311372
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706444 eV

  energy without entropy =      -80.24172200  energy(sigma->0) =      -80.25439322


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9404: real time      2.9409
     EDDAV:  cpu time      2.2762: real time      2.2767
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3184: real time      5.3195

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.8345669E-06  (-0.2618433E-06)
 number of electron     127.0000013 magnetization       1.1488407
 augmentation part       37.9330615 magnetization       0.5973184

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039808 electrons x Angstroem
 Tr[quadrupol]      -637.317964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000262 eV
 added-field ion interaction         -0.496674 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62572985
  Ewald energy   TEWEN  =     28817.57959194
  -Hartree energ DENC   =    -38292.64626214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00001957
  PAW double counting   =     11051.12681888   -10744.93548903
  entropy T*S    EENTRO =        -0.02536793
  eigenvalues    EBANDS =      -443.21007758
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26706361 eV

  energy without entropy =      -80.24169568  energy(sigma->0) =      -80.25437964


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




 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 -73.7429       2 -73.7515       3 -73.7522       4 -73.7764       5 -74.1292
       6 -73.9508       7 -74.1276       8 -74.1219       9 -74.6424      10 -73.6407
      11 -73.6393      12 -73.6275      13 -75.2079      14 -38.9690
 
 
 
 E-fermi :   0.0608     XC(G=0):  -5.6324     alpha+bet : -5.6951

 val. band max:        0.0411893300   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0617830641   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0205937341
 Fermi energy:         0.0608316301

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8537      1.00000
      2      -9.1815      1.00000
      3      -7.5924      1.00000
      4      -7.0829      1.00000
      5      -6.8070      1.00000
      6      -6.5989      1.00000
      7      -6.5835      1.00000
      8      -6.5021      1.00000
      9      -6.3639      1.00000
     10      -6.3610      1.00000
     11      -6.3049      1.00000
     12      -5.9237      1.00000
     13      -5.9193      1.00000
     14      -5.8540      1.00000
     15      -5.7824      1.00000
     16      -5.7674      1.00000
     17      -5.6850      1.00000
     18      -4.6725      1.00000
     19      -4.5532      1.00000
     20      -4.1410      1.00000
     21      -4.0076      1.00000
     22      -3.9749      1.00000
     23      -3.9166      1.00000
     24      -3.7715      1.00000
     25      -3.6449      1.00000
     26      -3.6440      1.00000
     27      -3.5248      1.00000
     28      -3.3298      1.00000
     29      -3.3252      1.00000
     30      -3.2027      1.00000
     31      -3.2010      1.00000
     32      -2.9891      1.00000
     33      -2.9343      1.00000
     34      -2.8673      1.00000
     35      -2.8564      1.00000
     36      -2.4277      1.00000
     37      -2.2684      1.00000
     38      -2.2304      1.00000
     39      -1.9282      1.00000
     40      -1.5575      1.00000
     41      -1.4549      1.00000
     42      -1.4203      1.00000
     43      -1.4061      1.00000
     44      -1.3710      1.00000
     45      -1.3492      1.00000
     46      -1.3107      1.00000
     47      -0.9391      1.00000
     48      -0.7765      1.00000
     49      -0.6929      1.00000
     50      -0.6290      1.00000
     51      -0.3807      1.00000
     52      -0.3437      1.00000
     53      -0.2706      1.00000
     54      -0.2124      1.00000
     55      -0.2052      1.00000
     56      -0.1238      1.00000
     57      -0.1102      1.00000
     58       0.0315      0.79660
     59       0.0618      0.48927
     60       0.0645      0.45887
     61       0.2038      0.00003
     62       0.2513      0.00000
     63       0.2553      0.00000
     64       0.3775      0.00000
     65       0.3782      0.00000
     66       0.3788      0.00000
     67       0.4660      0.00000
     68       0.9737      0.00000
     69       1.1346      0.00000
     70       1.2702      0.00000
     71       1.6095      0.00000
     72       2.7092      0.00000
     73       2.7385      0.00000
     74       2.7688      0.00000
     75       2.7795      0.00000
     76       2.8078      0.00000
     77       2.8446      0.00000
     78       5.2752      0.00000
     79       5.6643      0.00000
     80       5.8440      0.00000
     81       5.8675      0.00000
     82       5.9361      0.00000
     83       6.0597      0.00000
     84       6.0935      0.00000
     85       6.4232      0.00000
     86       6.4782      0.00000
     87       6.7943      0.00000
     88       6.8523      0.00000
     89       7.7496      0.00000
     90       7.9904      0.00000
     91       8.5597      0.00000
     92       9.1816      0.00000
     93       9.4323      0.00000
     94       9.8431      0.00000
     95      10.1578      0.00000
     96      10.6170      0.00000
     97      10.7929      0.00000
     98      10.9293      0.00000
     99      11.0246      0.00000
    100      11.0360      0.00000
    101      11.0886      0.00000
    102      11.1406      0.00000
    103      11.2611      0.00000
    104      11.5572      0.00000
    105      11.9905      0.00000
    106      12.0689      0.00000
    107      12.1391      0.00000
    108      12.2655      0.00000
    109      12.4570      0.00000
    110      12.5147      0.00000
    111      12.5990      0.00000
    112      12.7952      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8522      1.00000
      2      -7.4290      1.00000
      3      -7.3311      1.00000
      4      -6.6883      1.00000
      5      -6.0926      1.00000
      6      -6.0282      1.00000
      7      -5.7258      1.00000
      8      -5.6605      1.00000
      9      -5.5426      1.00000
     10      -5.5311      1.00000
     11      -5.3772      1.00000
     12      -5.3444      1.00000
     13      -5.0596      1.00000
     14      -5.0221      1.00000
     15      -4.8172      1.00000
     16      -4.7222      1.00000
     17      -4.6533      1.00000
     18      -4.6349      1.00000
     19      -4.4114      1.00000
     20      -4.3093      1.00000
     21      -4.2335      1.00000
     22      -4.1918      1.00000
     23      -4.1609      1.00000
     24      -4.1184      1.00000
     25      -3.9573      1.00000
     26      -3.7158      1.00000
     27      -3.6369      1.00000
     28      -3.5975      1.00000
     29      -3.5134      1.00000
     30      -3.3823      1.00000
     31      -3.3420      1.00000
     32      -3.3123      1.00000
     33      -3.1932      1.00000
     34      -3.0625      1.00000
     35      -3.0358      1.00000
     36      -2.9810      1.00000
     37      -2.9562      1.00000
     38      -2.9256      1.00000
     39      -2.8433      1.00000
     40      -2.6655      1.00000
     41      -2.6406      1.00000
     42      -2.5421      1.00000
     43      -2.4276      1.00000
     44      -2.1906      1.00000
     45      -2.1689      1.00000
     46      -2.0839      1.00000
     47      -1.8602      1.00000
     48      -1.8463      1.00000
     49      -1.7659      1.00000
     50      -1.7447      1.00000
     51      -1.6436      1.00000
     52      -1.5975      1.00000
     53      -1.5648      1.00000
     54      -1.4716      1.00000
     55      -1.4490      1.00000
     56      -1.3071      1.00000
     57      -0.9291      1.00000
     58      -0.8882      1.00000
     59      -0.8380      1.00000
     60      -0.7411      1.00000
     61      -0.5547      1.00000
     62      -0.4759      1.00000
     63      -0.2204      1.00000
     64      -0.1380      1.00000
     65      -0.0501      0.99915
     66       0.0317      0.79522
     67       0.1058      0.10163
     68       0.4680      0.00000
     69       1.4962      0.00000
     70       2.0318      0.00000
     71       2.1187      0.00000
     72       2.1757      0.00000
     73       3.0077      0.00000
     74       3.0107      0.00000
     75       4.5343      0.00000
     76       4.6847      0.00000
     77       4.8140      0.00000
     78       5.4509      0.00000
     79       6.3974      0.00000
     80       6.8528      0.00000
     81       7.2947      0.00000
     82       7.3962      0.00000
     83       7.4765      0.00000
     84       7.5985      0.00000
     85       7.8230      0.00000
     86       7.9418      0.00000
     87       7.9788      0.00000
     88       8.0098      0.00000
     89       8.2849      0.00000
     90       8.5862      0.00000
     91       9.1890      0.00000
     92       9.4395      0.00000
     93       9.4827      0.00000
     94       9.6467      0.00000
     95       9.7246      0.00000
     96       9.8768      0.00000
     97      10.0149      0.00000
     98      10.0870      0.00000
     99      10.5096      0.00000
    100      10.6485      0.00000
    101      10.9790      0.00000
    102      11.1165      0.00000
    103      11.4600      0.00000
    104      11.5453      0.00000
    105      11.8856      0.00000
    106      12.1089      0.00000
    107      12.2562      0.00000
    108      12.5276      0.00000
    109      12.5939      0.00000
    110      12.7161      0.00000
    111      12.7911      0.00000
    112      12.8542      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8523      1.00000
      2      -7.4267      1.00000
      3      -7.3367      1.00000
      4      -6.6722      1.00000
      5      -6.0807      1.00000
      6      -6.0626      1.00000
      7      -5.6950      1.00000
      8      -5.6278      1.00000
      9      -5.5352      1.00000
     10      -5.5179      1.00000
     11      -5.3820      1.00000
     12      -5.3313      1.00000
     13      -5.0698      1.00000
     14      -5.0218      1.00000
     15      -4.9204      1.00000
     16      -4.7481      1.00000
     17      -4.6560      1.00000
     18      -4.6181      1.00000
     19      -4.4437      1.00000
     20      -4.3261      1.00000
     21      -4.2219      1.00000
     22      -4.1859      1.00000
     23      -4.1432      1.00000
     24      -4.1052      1.00000
     25      -3.8717      1.00000
     26      -3.7339      1.00000
     27      -3.6287      1.00000
     28      -3.6023      1.00000
     29      -3.5050      1.00000
     30      -3.3808      1.00000
     31      -3.3654      1.00000
     32      -3.3204      1.00000
     33      -3.1998      1.00000
     34      -3.0634      1.00000
     35      -3.0248      1.00000
     36      -2.9944      1.00000
     37      -2.9540      1.00000
     38      -2.9151      1.00000
     39      -2.8179      1.00000
     40      -2.6776      1.00000
     41      -2.6336      1.00000
     42      -2.5390      1.00000
     43      -2.5221      1.00000
     44      -2.1896      1.00000
     45      -2.1704      1.00000
     46      -2.0731      1.00000
     47      -1.8655      1.00000
     48      -1.8452      1.00000
     49      -1.7557      1.00000
     50      -1.7435      1.00000
     51      -1.6433      1.00000
     52      -1.6057      1.00000
     53      -1.5315      1.00000
     54      -1.4733      1.00000
     55      -1.4717      1.00000
     56      -1.3005      1.00000
     57      -0.9269      1.00000
     58      -0.8740      1.00000
     59      -0.8314      1.00000
     60      -0.7556      1.00000
     61      -0.5384      1.00000
     62      -0.4637      1.00000
     63      -0.2309      1.00000
     64      -0.1495      1.00000
     65      -0.0576      0.99960
     66       0.0224      0.86134
     67       0.1246      0.03569
     68       0.4858      0.00000
     69       1.5016      0.00000
     70       2.0329      0.00000
     71       2.1181      0.00000
     72       2.1794      0.00000
     73       3.0014      0.00000
     74       3.0122      0.00000
     75       4.5099      0.00000
     76       4.7091      0.00000
     77       4.8117      0.00000
     78       5.4715      0.00000
     79       6.4116      0.00000
     80       6.8424      0.00000
     81       7.3004      0.00000
     82       7.4352      0.00000
     83       7.4944      0.00000
     84       7.5954      0.00000
     85       7.8158      0.00000
     86       7.9604      0.00000
     87       7.9788      0.00000
     88       7.9875      0.00000
     89       8.3005      0.00000
     90       8.5395      0.00000
     91       9.1226      0.00000
     92       9.4027      0.00000
     93       9.5360      0.00000
     94       9.6497      0.00000
     95       9.7201      0.00000
     96       9.9028      0.00000
     97      10.0128      0.00000
     98      10.0326      0.00000
     99      10.4827      0.00000
    100      10.6505      0.00000
    101      10.9901      0.00000
    102      11.1051      0.00000
    103      11.3714      0.00000
    104      11.6173      0.00000
    105      11.9221      0.00000
    106      12.1473      0.00000
    107      12.3036      0.00000
    108      12.5032      0.00000
    109      12.6931      0.00000
    110      12.7210      0.00000
    111      12.7669      0.00000
    112      12.8416      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8525      1.00000
      2      -7.4280      1.00000
      3      -7.3298      1.00000
      4      -6.6702      1.00000
      5      -6.0986      1.00000
      6      -6.0586      1.00000
      7      -5.7078      1.00000
      8      -5.6471      1.00000
      9      -5.5408      1.00000
     10      -5.5189      1.00000
     11      -5.3910      1.00000
     12      -5.3066      1.00000
     13      -5.0616      1.00000
     14      -5.0177      1.00000
     15      -4.8648      1.00000
     16      -4.7506      1.00000
     17      -4.6599      1.00000
     18      -4.6109      1.00000
     19      -4.4354      1.00000
     20      -4.2876      1.00000
     21      -4.2419      1.00000
     22      -4.1861      1.00000
     23      -4.1373      1.00000
     24      -4.0446      1.00000
     25      -3.9590      1.00000
     26      -3.8005      1.00000
     27      -3.6185      1.00000
     28      -3.5806      1.00000
     29      -3.4876      1.00000
     30      -3.3810      1.00000
     31      -3.3543      1.00000
     32      -3.3148      1.00000
     33      -3.1895      1.00000
     34      -3.0581      1.00000
     35      -3.0339      1.00000
     36      -3.0056      1.00000
     37      -2.9552      1.00000
     38      -2.9242      1.00000
     39      -2.8103      1.00000
     40      -2.6816      1.00000
     41      -2.6582      1.00000
     42      -2.5679      1.00000
     43      -2.5359      1.00000
     44      -2.2250      1.00000
     45      -2.1793      1.00000
     46      -2.1552      1.00000
     47      -1.8632      1.00000
     48      -1.8306      1.00000
     49      -1.7672      1.00000
     50      -1.7432      1.00000
     51      -1.6372      1.00000
     52      -1.5987      1.00000
     53      -1.4743      1.00000
     54      -1.4694      1.00000
     55      -1.4283      1.00000
     56      -1.0713      1.00000
     57      -1.0455      1.00000
     58      -0.9089      1.00000
     59      -0.8579      1.00000
     60      -0.8265      1.00000
     61      -0.5163      1.00000
     62      -0.3785      1.00000
     63      -0.2258      1.00000
     64      -0.1869      1.00000
     65      -0.0563      0.99954
     66       0.0412      0.71075
     67       0.1189      0.05031
     68       0.4721      0.00000
     69       1.5407      0.00000
     70       2.0231      0.00000
     71       2.1097      0.00000
     72       2.1311      0.00000
     73       2.9722      0.00000
     74       3.0213      0.00000
     75       4.5133      0.00000
     76       4.6357      0.00000
     77       4.8153      0.00000
     78       5.4401      0.00000
     79       6.4709      0.00000
     80       6.7623      0.00000
     81       7.4177      0.00000
     82       7.4431      0.00000
     83       7.4673      0.00000
     84       7.4864      0.00000
     85       7.7598      0.00000
     86       7.9643      0.00000
     87       7.9799      0.00000
     88       8.0041      0.00000
     89       8.3007      0.00000
     90       8.6704      0.00000
     91       9.1786      0.00000
     92       9.3713      0.00000
     93       9.5503      0.00000
     94       9.7198      0.00000
     95       9.7827      0.00000
     96       9.8171      0.00000
     97       9.9938      0.00000
     98      10.2348      0.00000
     99      10.4995      0.00000
    100      10.6944      0.00000
    101      11.0610      0.00000
    102      11.2027      0.00000
    103      11.4406      0.00000
    104      11.6843      0.00000
    105      11.8835      0.00000
    106      12.0908      0.00000
    107      12.3763      0.00000
    108      12.4372      0.00000
    109      12.5987      0.00000
    110      12.7054      0.00000
    111      12.8212      0.00000
    112      12.8600      0.00000
 Fermi energy:         0.0608316301

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8413      1.00000
      2      -9.1650      1.00000
      3      -7.5852      1.00000
      4      -7.0378      1.00000
      5      -6.7737      1.00000
      6      -6.5156      1.00000
      7      -6.4933      1.00000
      8      -6.4363      1.00000
      9      -6.3309      1.00000
     10      -6.3285      1.00000
     11      -6.2685      1.00000
     12      -5.9056      1.00000
     13      -5.9019      1.00000
     14      -5.8361      1.00000
     15      -5.7257      1.00000
     16      -5.7097      1.00000
     17      -5.6269      1.00000
     18      -4.6491      1.00000
     19      -4.5327      1.00000
     20      -4.1166      1.00000
     21      -3.9569      1.00000
     22      -3.9126      1.00000
     23      -3.8488      1.00000
     24      -3.6958      1.00000
     25      -3.5222      1.00000
     26      -3.5198      1.00000
     27      -3.4634      1.00000
     28      -3.2767      1.00000
     29      -3.2696      1.00000
     30      -3.1771      1.00000
     31      -3.1747      1.00000
     32      -2.9633      1.00000
     33      -2.8675      1.00000
     34      -2.8022      1.00000
     35      -2.7971      1.00000
     36      -2.3919      1.00000
     37      -2.2449      1.00000
     38      -2.2054      1.00000
     39      -1.8590      1.00000
     40      -1.5255      1.00000
     41      -1.4083      1.00000
     42      -1.3508      1.00000
     43      -1.3351      1.00000
     44      -1.3275      1.00000
     45      -1.2907      1.00000
     46      -1.2381      1.00000
     47      -0.8954      1.00000
     48      -0.7455      1.00000
     49      -0.6635      1.00000
     50      -0.5828      1.00000
     51      -0.3119      1.00000
     52      -0.2788      1.00000
     53      -0.2159      1.00000
     54      -0.1642      1.00000
     55      -0.1550      1.00000
     56      -0.0597      0.99968
     57      -0.0447      0.99858
     58       0.1901      0.00013
     59       0.2003      0.00004
     60       0.2063      0.00002
     61       0.2525      0.00000
     62       0.2861      0.00000
     63       0.2907      0.00000
     64       0.4220      0.00000
     65       0.4576      0.00000
     66       0.4619      0.00000
     67       0.4889      0.00000
     68       0.9916      0.00000
     69       1.1421      0.00000
     70       1.2804      0.00000
     71       1.6255      0.00000
     72       2.7418      0.00000
     73       2.7814      0.00000
     74       2.8088      0.00000
     75       2.8206      0.00000
     76       2.8638      0.00000
     77       2.8852      0.00000
     78       5.2581      0.00000
     79       5.6554      0.00000
     80       5.8636      0.00000
     81       5.8964      0.00000
     82       5.9955      0.00000
     83       6.0844      0.00000
     84       6.1187      0.00000
     85       6.4042      0.00000
     86       6.4794      0.00000
     87       6.8385      0.00000
     88       6.9036      0.00000
     89       7.7752      0.00000
     90       7.9520      0.00000
     91       8.5499      0.00000
     92       9.1900      0.00000
     93       9.4447      0.00000
     94       9.8544      0.00000
     95      10.1805      0.00000
     96      10.6356      0.00000
     97      10.8006      0.00000
     98      10.9251      0.00000
     99      11.0245      0.00000
    100      11.0382      0.00000
    101      11.0899      0.00000
    102      11.1390      0.00000
    103      11.2396      0.00000
    104      11.5522      0.00000
    105      11.9717      0.00000
    106      12.0339      0.00000
    107      12.1043      0.00000
    108      12.2188      0.00000
    109      12.4146      0.00000
    110      12.4599      0.00000
    111      12.5446      0.00000
    112      12.7348      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8398      1.00000
      2      -7.4090      1.00000
      3      -7.3085      1.00000
      4      -6.6768      1.00000
      5      -6.0722      1.00000
      6      -6.0034      1.00000
      7      -5.6752      1.00000
      8      -5.5932      1.00000
      9      -5.5048      1.00000
     10      -5.4852      1.00000
     11      -5.3320      1.00000
     12      -5.2978      1.00000
     13      -4.9743      1.00000
     14      -4.9176      1.00000
     15      -4.7631      1.00000
     16      -4.6773      1.00000
     17      -4.6147      1.00000
     18      -4.5965      1.00000
     19      -4.3773      1.00000
     20      -4.2801      1.00000
     21      -4.1611      1.00000
     22      -4.1311      1.00000
     23      -4.0975      1.00000
     24      -4.0675      1.00000
     25      -3.8914      1.00000
     26      -3.6628      1.00000
     27      -3.6042      1.00000
     28      -3.5499      1.00000
     29      -3.4745      1.00000
     30      -3.3329      1.00000
     31      -3.3129      1.00000
     32      -3.2605      1.00000
     33      -3.1666      1.00000
     34      -3.0211      1.00000
     35      -3.0009      1.00000
     36      -2.9384      1.00000
     37      -2.9197      1.00000
     38      -2.8902      1.00000
     39      -2.7953      1.00000
     40      -2.6212      1.00000
     41      -2.5724      1.00000
     42      -2.4625      1.00000
     43      -2.3966      1.00000
     44      -2.1083      1.00000
     45      -2.0603      1.00000
     46      -2.0061      1.00000
     47      -1.8191      1.00000
     48      -1.7999      1.00000
     49      -1.7272      1.00000
     50      -1.6928      1.00000
     51      -1.6045      1.00000
     52      -1.5411      1.00000
     53      -1.5323      1.00000
     54      -1.4206      1.00000
     55      -1.3853      1.00000
     56      -1.2463      1.00000
     57      -0.8713      1.00000
     58      -0.7999      1.00000
     59      -0.7912      1.00000
     60      -0.6815      1.00000
     61      -0.5079      1.00000
     62      -0.4143      1.00000
     63      -0.1667      1.00000
     64      -0.0835      0.99998
     65       0.0213      0.86847
     66       0.1558      0.00362
     67       0.2002      0.00004
     68       0.5213      0.00000
     69       1.5460      0.00000
     70       2.1056      0.00000
     71       2.1835      0.00000
     72       2.2270      0.00000
     73       3.0316      0.00000
     74       3.0475      0.00000
     75       4.5561      0.00000
     76       4.7162      0.00000
     77       4.8520      0.00000
     78       5.4851      0.00000
     79       6.4006      0.00000
     80       6.8404      0.00000
     81       7.2764      0.00000
     82       7.4348      0.00000
     83       7.5104      0.00000
     84       7.5910      0.00000
     85       7.7666      0.00000
     86       7.8703      0.00000
     87       7.9844      0.00000
     88       8.0252      0.00000
     89       8.3066      0.00000
     90       8.5993      0.00000
     91       9.1812      0.00000
     92       9.4329      0.00000
     93       9.4878      0.00000
     94       9.6246      0.00000
     95       9.7239      0.00000
     96       9.8576      0.00000
     97       9.9926      0.00000
     98      10.0716      0.00000
     99      10.5078      0.00000
    100      10.6348      0.00000
    101      10.9078      0.00000
    102      11.0414      0.00000
    103      11.4565      0.00000
    104      11.5415      0.00000
    105      11.8697      0.00000
    106      12.1082      0.00000
    107      12.2524      0.00000
    108      12.5125      0.00000
    109      12.5752      0.00000
    110      12.6947      0.00000
    111      12.7835      0.00000
    112      12.8559      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8399      1.00000
      2      -7.4071      1.00000
      3      -7.3144      1.00000
      4      -6.6609      1.00000
      5      -6.0611      1.00000
      6      -6.0363      1.00000
      7      -5.6415      1.00000
      8      -5.5661      1.00000
      9      -5.4972      1.00000
     10      -5.4727      1.00000
     11      -5.3370      1.00000
     12      -5.2849      1.00000
     13      -4.9905      1.00000
     14      -4.9159      1.00000
     15      -4.8616      1.00000
     16      -4.7055      1.00000
     17      -4.6185      1.00000
     18      -4.5798      1.00000
     19      -4.3906      1.00000
     20      -4.2971      1.00000
     21      -4.1504      1.00000
     22      -4.1267      1.00000
     23      -4.1119      1.00000
     24      -4.0225      1.00000
     25      -3.8110      1.00000
     26      -3.6883      1.00000
     27      -3.6029      1.00000
     28      -3.5479      1.00000
     29      -3.4667      1.00000
     30      -3.3363      1.00000
     31      -3.3272      1.00000
     32      -3.2661      1.00000
     33      -3.1731      1.00000
     34      -3.0221      1.00000
     35      -2.9898      1.00000
     36      -2.9527      1.00000
     37      -2.9172      1.00000
     38      -2.8789      1.00000
     39      -2.7686      1.00000
     40      -2.6325      1.00000
     41      -2.5717      1.00000
     42      -2.4899      1.00000
     43      -2.4601      1.00000
     44      -2.1020      1.00000
     45      -2.0595      1.00000
     46      -1.9974      1.00000
     47      -1.8191      1.00000
     48      -1.8016      1.00000
     49      -1.7282      1.00000
     50      -1.6811      1.00000
     51      -1.6055      1.00000
     52      -1.5514      1.00000
     53      -1.4968      1.00000
     54      -1.4234      1.00000
     55      -1.4057      1.00000
     56      -1.2391      1.00000
     57      -0.8694      1.00000
     58      -0.7868      1.00000
     59      -0.7836      1.00000
     60      -0.6962      1.00000
     61      -0.4909      1.00000
     62      -0.4023      1.00000
     63      -0.1797      1.00000
     64      -0.0927      0.99999
     65       0.0118      0.91709
     66       0.1492      0.00623
     67       0.2126      0.00001
     68       0.5399      0.00000
     69       1.5525      0.00000
     70       2.1065      0.00000
     71       2.1795      0.00000
     72       2.2317      0.00000
     73       3.0240      0.00000
     74       3.0495      0.00000
     75       4.5331      0.00000
     76       4.7412      0.00000
     77       4.8482      0.00000
     78       5.5033      0.00000
     79       6.4172      0.00000
     80       6.8291      0.00000
     81       7.2867      0.00000
     82       7.4719      0.00000
     83       7.5284      0.00000
     84       7.5838      0.00000
     85       7.7577      0.00000
     86       7.8912      0.00000
     87       7.9828      0.00000
     88       8.0030      0.00000
     89       8.3233      0.00000
     90       8.5536      0.00000
     91       9.1249      0.00000
     92       9.3919      0.00000
     93       9.5340      0.00000
     94       9.6395      0.00000
     95       9.7048      0.00000
     96       9.8820      0.00000
     97       9.9913      0.00000
     98      10.0217      0.00000
     99      10.4780      0.00000
    100      10.6435      0.00000
    101      10.9254      0.00000
    102      11.0232      0.00000
    103      11.3542      0.00000
    104      11.6131      0.00000
    105      11.9219      0.00000
    106      12.1481      0.00000
    107      12.2925      0.00000
    108      12.4895      0.00000
    109      12.6696      0.00000
    110      12.7021      0.00000
    111      12.7523      0.00000
    112      12.8530      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8401      1.00000
      2      -7.4081      1.00000
      3      -7.3079      1.00000
      4      -6.6586      1.00000
      5      -6.0803      1.00000
      6      -6.0333      1.00000
      7      -5.6576      1.00000
      8      -5.5847      1.00000
      9      -5.5006      1.00000
     10      -5.4751      1.00000
     11      -5.3464      1.00000
     12      -5.2596      1.00000
     13      -4.9753      1.00000
     14      -4.9128      1.00000
     15      -4.8098      1.00000
     16      -4.7085      1.00000
     17      -4.6192      1.00000
     18      -4.5731      1.00000
     19      -4.3939      1.00000
     20      -4.2348      1.00000
     21      -4.1863      1.00000
     22      -4.1192      1.00000
     23      -4.1011      1.00000
     24      -3.9756      1.00000
     25      -3.9081      1.00000
     26      -3.7435      1.00000
     27      -3.5898      1.00000
     28      -3.5241      1.00000
     29      -3.4543      1.00000
     30      -3.3287      1.00000
     31      -3.3256      1.00000
     32      -3.2608      1.00000
     33      -3.1634      1.00000
     34      -3.0156      1.00000
     35      -2.9952      1.00000
     36      -2.9633      1.00000
     37      -2.9184      1.00000
     38      -2.8891      1.00000
     39      -2.7613      1.00000
     40      -2.6452      1.00000
     41      -2.6104      1.00000
     42      -2.5190      1.00000
     43      -2.4568      1.00000
     44      -2.1667      1.00000
     45      -2.0761      1.00000
     46      -2.0300      1.00000
     47      -1.8108      1.00000
     48      -1.7968      1.00000
     49      -1.7181      1.00000
     50      -1.6982      1.00000
     51      -1.6005      1.00000
     52      -1.5422      1.00000
     53      -1.4182      1.00000
     54      -1.4151      1.00000
     55      -1.3880      1.00000
     56      -1.0083      1.00000
     57      -0.9839      1.00000
     58      -0.8439      1.00000
     59      -0.7785      1.00000
     60      -0.7778      1.00000
     61      -0.4634      1.00000
     62      -0.3297      1.00000
     63      -0.1714      1.00000
     64      -0.1279      1.00000
     65       0.0144      0.90527
     66       0.1585      0.00287
     67       0.2103      0.00001
     68       0.5253      0.00000
     69       1.5900      0.00000
     70       2.0843      0.00000
     71       2.1725      0.00000
     72       2.1906      0.00000
     73       2.9938      0.00000
     74       3.0588      0.00000
     75       4.5405      0.00000
     76       4.6591      0.00000
     77       4.8536      0.00000
     78       5.4753      0.00000
     79       6.4759      0.00000
     80       6.7531      0.00000
     81       7.4172      0.00000
     82       7.4370      0.00000
     83       7.4877      0.00000
     84       7.5171      0.00000
     85       7.6984      0.00000
     86       7.8827      0.00000
     87       7.9944      0.00000
     88       8.0272      0.00000
     89       8.3233      0.00000
     90       8.6859      0.00000
     91       9.1618      0.00000
     92       9.3691      0.00000
     93       9.5549      0.00000
     94       9.6959      0.00000
     95       9.7735      0.00000
     96       9.7926      0.00000
     97       9.9784      0.00000
     98      10.2238      0.00000
     99      10.4877      0.00000
    100      10.6905      0.00000
    101      10.9739      0.00000
    102      11.1290      0.00000
    103      11.4449      0.00000
    104      11.6824      0.00000
    105      11.8745      0.00000
    106      12.0879      0.00000
    107      12.3751      0.00000
    108      12.4172      0.00000
    109      12.5946      0.00000
    110      12.6793      0.00000
    111      12.8067      0.00000
    112      12.8709      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  -0.007  -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  -0.007  -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
 -0.007  -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  -0.086
 -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   0.006   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  -0.009  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.469   0.127  -0.034   0.046  -0.045  -2.925  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.055   0.127   4.576   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  -0.034   0.011   2.552   0.004   0.028   0.022  -0.008  -1.717  -0.001  -0.001  -0.058  -0.001   0.001   0.003
 -1.717  -0.009   0.046   0.021   0.004   2.476   0.006  -0.031   0.108  -0.003   0.004  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.045   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  -2.925  -0.080   0.022  -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  -2.657  -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  -1.717  -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   0.004  -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
  0.190   0.027   0.121   0.031   0.064  -0.120  -0.016  -0.075  -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
  0.121   0.005   0.192  -0.006   0.082  -0.082  -0.003  -0.112   0.004  -0.055   0.022   0.000  -0.003  -0.010  -0.004   0.000
  0.031   0.035  -0.006   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
  0.064   0.008   0.082   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.002   0.000
 -0.120  -0.018  -0.082  -0.020  -0.043   0.070   0.011   0.049   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.016  -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
 -0.075  -0.003  -0.112   0.004  -0.050   0.049   0.002   0.060  -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   0.037  -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  -0.001   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  -0.003  -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)         0.111        -0.174
    CHARGE:  cpu time      0.4134: real time      0.4135
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7279: real time      2.7281
    STRESS:  cpu time      4.4699: real time      4.4702
    FORCOR:  cpu time      0.0616: real time      0.0617
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1109: real time      0.1109
    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   35564.54319 35484.69310-42231.67030    -1.32600     0.51075    24.29513
  Hartree 37566.70010 37551.62841-36825.51666    -0.13363     0.33124     3.69785
  E(xc)    -562.80255  -563.17860  -568.85569    -0.00307    -0.00795     0.11971
  Local  -75344.04379-75273.31169 76726.51289     0.87708    -0.99692   -21.38667
  n-local    19.34837    19.51611    19.27995     0.04670     0.01850    -0.25840
  augment   623.12325   624.84795   665.84692    -0.03802     0.05930    -0.48318
  Kinetic  1842.86565  1865.95785  1953.17892     0.59385     0.10471    -6.02586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.14311   -18.72421     9.89869     0.01692     0.01962    -0.04143
  in kB     -56.14059   -54.91210    29.02968     0.04961     0.05755    -0.12149
  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
 -----------------------------------------------------------------------------------------------
   0.593E-01 0.248E-01 0.187E+04   -.101E+00 -.415E-01 -.187E+04   0.268E-01 0.155E-01 -.118E+01   0.165E-02 -.249E-02 -.138E-01
   -.432E-01 -.172E-01 0.187E+04   0.100E+00 -.358E-01 -.187E+04   -.314E-01 0.332E-01 -.118E+01   -.167E-02 -.354E-03 -.159E-01
   -.308E-01 -.447E-01 0.187E+04   0.469E-02 0.971E-01 -.187E+04   0.154E-01 -.322E-01 -.125E+01   0.186E-02 0.421E-03 -.125E-01
   0.511E-01 0.468E-02 0.187E+04   -.569E-02 -.192E-01 -.187E+04   -.216E-01 0.891E-02 -.232E+01   -.176E-02 0.236E-02 -.137E-01
   0.413E+00 0.166E+01 0.117E+03   -.426E+00 -.204E+01 -.116E+03   -.132E-02 0.389E+00 0.926E+00   -.325E-04 -.164E-02 -.896E-02
   -.616E-01 -.456E+00 0.117E+03   0.784E-01 0.437E+00 -.117E+03   -.189E-01 0.365E-01 0.995E+00   -.339E-04 -.656E-03 -.954E-02
   -.163E+01 -.839E+00 0.117E+03   0.196E+01 0.106E+01 -.117E+03   -.335E+00 -.230E+00 0.794E+00   0.886E-03 0.116E-02 -.788E-02
   0.200E+01 -.547E+00 0.117E+03   -.230E+01 0.721E+00 -.117E+03   0.279E+00 -.191E+00 0.902E+00   -.796E-03 0.108E-02 -.831E-02
   -.467E+00 0.190E+01 -.148E+04   0.650E+00 -.189E+01 0.148E+04   -.177E+00 -.407E-02 -.231E+01   0.222E-02 -.186E-02 0.150E-02
   -.174E+01 -.129E+01 -.160E+04   0.160E+01 0.120E+01 0.160E+04   0.155E+00 0.866E-01 0.644E+00   -.104E-02 -.402E-03 0.452E-02
   -.189E+01 -.327E+00 -.160E+04   0.179E+01 0.354E+00 0.160E+04   0.100E+00 -.124E-01 0.102E+01   0.190E-02 0.890E-03 0.726E-02
   0.168E+01 0.905E+00 -.161E+04   -.166E+01 -.789E+00 0.161E+04   -.290E-01 -.122E+00 0.100E+01   -.182E-02 0.221E-02 0.537E-02
   0.470E+02 -.224E+01 -.139E+04   -.858E+02 0.380E+01 0.140E+04   0.388E+02 -.157E+01 -.116E+02   0.124E-01 0.439E-02 0.415E-02
   -.765E+02 0.259E+01 -.248E+03   0.841E+02 -.285E+01 0.251E+03   -.761E+01 0.260E+00 -.276E+01   0.877E-03 0.363E-04 0.604E-03
 -----------------------------------------------------------------------------------------------
   -.311E+02 0.133E+01 0.163E+02   -.142E-13 -.799E-14 0.171E-12   0.311E+02 -.133E+01 -.163E+02   0.147E-01 0.516E-02 -.672E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013650     -0.003836     -0.946678
      4.15779      0.80017      8.00000         0.024193     -0.020216     -0.928399
      2.77186      3.20067      8.00000        -0.008816      0.020631     -0.993826
      5.54372      3.20067      8.00000         0.022052     -0.003333     -1.574293
      5.54372      1.60033     10.26321        -0.013565      0.004497      1.154439
      2.77186      1.60033     10.26321        -0.002199      0.016442      0.988950
      6.92965      4.00083     10.26321        -0.001672     -0.009106      1.156128
      4.15779      4.00083     10.26321        -0.013983     -0.015675      1.121638
      5.52556      0.00477     12.73225         0.008336      0.006855      0.010202
      2.75218      0.00320     12.66015         0.012234      0.000616      0.005666
      6.90987      2.40635     12.66346        -0.002450      0.015308      0.006320
      4.14121      2.40687     12.66676        -0.009239     -0.004251      0.005533
      5.45011      0.02767     14.71877         0.010142     -0.006340      0.011138
      3.60744      4.79663     15.02923        -0.011383     -0.001592     -0.016817
 -----------------------------------------------------------------------------------
    total drift:                                0.000539      0.001247      0.000142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26706361 eV

  energy  without entropy=      -80.24169568  energy(sigma->0) =      -80.25437964
 d Force = 0.4550048E-02[ 0.570E-04, 0.904E-02]  d Energy = 0.4576223E-02-0.262E-04
 d Force =-0.1232596E+01[-0.123E+01,-0.124E+01]  d Ewald  =-0.1232728E+01 0.132E-03
 


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


    POTLOK:  cpu time      3.0594: real time      3.0604


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


 Finite differences progress:
  Degree of freedom:   2/  6
  Displacement:        1/  2
  Total:               3/ 12
      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2975: real time      0.2975
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3488: real time      0.3488
     LOOP+:  cpu time     66.8916: real time     66.9056


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.0896: real time      0.0898
    SETDIJ:  cpu time      2.9508: real time      2.9511
     EDDAV:  cpu time      2.2575: real time      2.2578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3520: real time      0.3521
    MIXING:  cpu time      0.0942: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      5.7450: real time      5.7459

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4589376E-02  (-0.5125467E+00)
 number of electron     127.0000012 magnetization       1.1488806
 augmentation part       37.9333773 magnetization       0.5964053

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039789 electrons x Angstroem
 Tr[quadrupol]      -637.291175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000262 eV
 added-field ion interaction         -0.496430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36763E-01    rms(broyden)= 0.36417E-01
  rms(prec ) = 0.37180E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62597429
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.66669761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00035453
  PAW double counting   =     11051.11572013   -10744.92436228
  entropy T*S    EENTRO =        -0.02541691
  eigenvalues    EBANDS =      -443.24122531
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26247507 eV

  energy without entropy =      -80.23705815  energy(sigma->0) =      -80.24976661


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




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


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.9287: real time      2.9292
     EDDAV:  cpu time      2.3483: real time      2.3488
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3438: real time      0.3438
    MIXING:  cpu time      0.0929: real time      0.0929
    --------------------------------------------
      LOOP:  cpu time      5.8274: real time      5.8285

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.4531877E-02  (-0.5229654E-02)
 number of electron     127.0000012 magnetization       1.1489275
 augmentation part       37.9336802 magnetization       0.5966763

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040125 electrons x Angstroem
 Tr[quadrupol]      -637.289952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000267 eV
 added-field ion interaction         -0.500630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18794E-01    rms(broyden)= 0.18763E-01
  rms(prec ) = 0.19362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1441
  1.1441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62177011
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.62201583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99991336
  PAW double counting   =     11051.69098515   -10745.50109181
  entropy T*S    EENTRO =        -0.02539270
  eigenvalues    EBANDS =      -443.28435331
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26700694 eV

  energy without entropy =      -80.24161425  energy(sigma->0) =      -80.25431059


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1027
    SETDIJ:  cpu time      2.9172: real time      2.9175
     EDDAV:  cpu time      2.3847: real time      2.3850
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3462: real time      0.3463
    MIXING:  cpu time      0.0935: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time      5.8450: real time      5.8458

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.5380201E-04  (-0.4471677E-04)
 number of electron     127.0000012 magnetization       1.1490740
 augmentation part       37.9339997 magnetization       0.5965981

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039295 electrons x Angstroem
 Tr[quadrupol]      -637.289160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000256 eV
 added-field ion interaction         -0.490266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12183E-01    rms(broyden)= 0.12181E-01
  rms(prec ) = 0.12960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0770
  1.4453  0.7087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63214471
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.63749254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00280210
  PAW double counting   =     11051.61285736   -10745.42318243
  entropy T*S    EENTRO =        -0.02551674
  eigenvalues    EBANDS =      -443.28174369
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26695314 eV

  energy without entropy =      -80.24143640  energy(sigma->0) =      -80.25419477


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9166: real time      2.9171
     EDDAV:  cpu time      2.3275: real time      2.3278
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3622: real time      0.3622
    MIXING:  cpu time      0.0946: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      5.8019: real time      5.8029

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3118122E-03  (-0.7121410E-04)
 number of electron     127.0000012 magnetization       1.1490086
 augmentation part       37.9322622 magnetization       0.5977309

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042657 electrons x Angstroem
 Tr[quadrupol]      -637.292655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000301 eV
 added-field ion interaction         -0.532223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17452E-01    rms(broyden)= 0.17452E-01
  rms(prec ) = 0.21523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1433
  2.2135  0.9309  0.2857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.59014270
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.77679174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00240604
  PAW double counting   =     11051.61394303   -10745.42260496
  entropy T*S    EENTRO =        -0.02510364
  eigenvalues    EBANDS =      -443.10243447
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26726495 eV

  energy without entropy =      -80.24216131  energy(sigma->0) =      -80.25471313


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




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


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.9131: real time      2.9135
     EDDAV:  cpu time      2.2846: real time      2.2850
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3430: real time      0.3430
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      5.7483: real time      5.7492

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6285288E-04  (-0.7118676E-04)
 number of electron     127.0000012 magnetization       1.1489766
 augmentation part       37.9336279 magnetization       0.5971945

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037227 electrons x Angstroem
 Tr[quadrupol]      -637.292663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000230 eV
 added-field ion interaction         -0.464467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10608E-01    rms(broyden)= 0.10608E-01
  rms(prec ) = 0.14823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9862
  2.4219  0.9501  0.3590  0.2137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65796965
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.70246376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00181808
  PAW double counting   =     11051.47454539   -10745.28339534
  entropy T*S    EENTRO =        -0.02559919
  eigenvalues    EBANDS =      -443.24325502
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26720210 eV

  energy without entropy =      -80.24160291  energy(sigma->0) =      -80.25440251


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1027
    SETDIJ:  cpu time      2.9108: real time      2.9113
     EDDAV:  cpu time      2.2526: real time      2.2530
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3418: real time      0.3419
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      5.7065: real time      5.7083

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1766608E-03  (-0.2245924E-04)
 number of electron     127.0000012 magnetization       1.1490316
 augmentation part       37.9330759 magnetization       0.5964788

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040017 electrons x Angstroem
 Tr[quadrupol]      -637.292040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000265 eV
 added-field ion interaction         -0.499277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23517E-02    rms(broyden)= 0.23514E-02
  rms(prec ) = 0.27225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9020
  2.4820  0.9197  0.5864  0.3382  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62312407
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.72423002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00229095
  PAW double counting   =     11051.44269317   -10745.25145202
  entropy T*S    EENTRO =        -0.02539092
  eigenvalues    EBANDS =      -443.18723877
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26702544 eV

  energy without entropy =      -80.24163452  energy(sigma->0) =      -80.25432998


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.9384: real time      2.9390
     EDDAV:  cpu time      2.3914: real time      2.3919
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3504: real time      0.3504
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      5.8809: real time      5.8821

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.3582805E-05  (-0.2263920E-05)
 number of electron     127.0000012 magnetization       1.1490147
 augmentation part       37.9332390 magnetization       0.5969873

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039842 electrons x Angstroem
 Tr[quadrupol]      -637.291796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000263 eV
 added-field ion interaction         -0.497091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12043E-02    rms(broyden)= 0.12042E-02
  rms(prec ) = 0.12777E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9269
  2.5187  1.0222  1.0222  0.4574  0.3554  0.1858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62531303
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.71871037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00270304
  PAW double counting   =     11051.39996556   -10745.20919926
  entropy T*S    EENTRO =        -0.02541018
  eigenvalues    EBANDS =      -443.19486177
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26702186 eV

  energy without entropy =      -80.24161168  energy(sigma->0) =      -80.25431677


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.9355: real time      2.9359
     EDDAV:  cpu time      2.2903: real time      2.2908
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3277: real time      5.3287

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.5819675E-06  (-0.3341762E-06)
 number of electron     127.0000012 magnetization       1.1490147
 augmentation part       37.9332390 magnetization       0.5969873

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039815 electrons x Angstroem
 Tr[quadrupol]      -637.291599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000263 eV
 added-field ion interaction         -0.496758 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62564648
  Ewald energy   TEWEN  =     28817.63520526
  -Hartree energ DENC   =    -38292.70878104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00264862
  PAW double counting   =     11051.35335825   -10745.16274137
  entropy T*S    EENTRO =        -0.02542147
  eigenvalues    EBANDS =      -443.20490884
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26702128 eV

  energy without entropy =      -80.24159980  energy(sigma->0) =      -80.25431054


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




 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 -73.7437       2 -73.7528       3 -73.7505       4 -73.7758       5 -74.1288
       6 -73.9505       7 -74.1267       8 -74.1226       9 -74.6426      10 -73.6406
      11 -73.6399      12 -73.6276      13 -75.2055      14 -38.9754
 
 
 
 E-fermi :   0.0609     XC(G=0):  -5.6369     alpha+bet : -5.6951

 val. band max:        0.0383975556   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0620016685   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0236041129
 Fermi energy:         0.0609066541

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8556      1.00000
      2      -9.1814      1.00000
      3      -7.5924      1.00000
      4      -7.0828      1.00000
      5      -6.8077      1.00000
      6      -6.5987      1.00000
      7      -6.5834      1.00000
      8      -6.5023      1.00000
      9      -6.3637      1.00000
     10      -6.3611      1.00000
     11      -6.3049      1.00000
     12      -5.9237      1.00000
     13      -5.9194      1.00000
     14      -5.8540      1.00000
     15      -5.7819      1.00000
     16      -5.7679      1.00000
     17      -5.6854      1.00000
     18      -4.6725      1.00000
     19      -4.5527      1.00000
     20      -4.1411      1.00000
     21      -4.0079      1.00000
     22      -3.9744      1.00000
     23      -3.9160      1.00000
     24      -3.7710      1.00000
     25      -3.6448      1.00000
     26      -3.6438      1.00000
     27      -3.5229      1.00000
     28      -3.3303      1.00000
     29      -3.3252      1.00000
     30      -3.2032      1.00000
     31      -3.2012      1.00000
     32      -2.9890      1.00000
     33      -2.9346      1.00000
     34      -2.8668      1.00000
     35      -2.8563      1.00000
     36      -2.4297      1.00000
     37      -2.2690      1.00000
     38      -2.2284      1.00000
     39      -1.9280      1.00000
     40      -1.5575      1.00000
     41      -1.4546      1.00000
     42      -1.4203      1.00000
     43      -1.4057      1.00000
     44      -1.3710      1.00000
     45      -1.3493      1.00000
     46      -1.3102      1.00000
     47      -0.9389      1.00000
     48      -0.7768      1.00000
     49      -0.6924      1.00000
     50      -0.6293      1.00000
     51      -0.3802      1.00000
     52      -0.3444      1.00000
     53      -0.2705      1.00000
     54      -0.2112      1.00000
     55      -0.2052      1.00000
     56      -0.1237      1.00000
     57      -0.1104      1.00000
     58       0.0316      0.79618
     59       0.0620      0.48765
     60       0.0645      0.45898
     61       0.2040      0.00003
     62       0.2511      0.00000
     63       0.2551      0.00000
     64       0.3777      0.00000
     65       0.3785      0.00000
     66       0.3785      0.00000
     67       0.4658      0.00000
     68       0.9739      0.00000
     69       1.1362      0.00000
     70       1.2683      0.00000
     71       1.6088      0.00000
     72       2.7080      0.00000
     73       2.7378      0.00000
     74       2.7710      0.00000
     75       2.7796      0.00000
     76       2.8083      0.00000
     77       2.8458      0.00000
     78       5.2646      0.00000
     79       5.6572      0.00000
     80       5.8444      0.00000
     81       5.8668      0.00000
     82       5.9360      0.00000
     83       6.0591      0.00000
     84       6.0932      0.00000
     85       6.4173      0.00000
     86       6.4488      0.00000
     87       6.7914      0.00000
     88       6.8518      0.00000
     89       7.7472      0.00000
     90       7.9690      0.00000
     91       8.5459      0.00000
     92       9.1813      0.00000
     93       9.4312      0.00000
     94       9.8397      0.00000
     95      10.1578      0.00000
     96      10.6193      0.00000
     97      10.7905      0.00000
     98      10.9244      0.00000
     99      11.0208      0.00000
    100      11.0339      0.00000
    101      11.0868      0.00000
    102      11.1372      0.00000
    103      11.2456      0.00000
    104      11.5548      0.00000
    105      11.9755      0.00000
    106      12.0499      0.00000
    107      12.1207      0.00000
    108      12.2471      0.00000
    109      12.4352      0.00000
    110      12.4913      0.00000
    111      12.5729      0.00000
    112      12.7594      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8541      1.00000
      2      -7.4298      1.00000
      3      -7.3311      1.00000
      4      -6.6892      1.00000
      5      -6.0921      1.00000
      6      -6.0283      1.00000
      7      -5.7257      1.00000
      8      -5.6604      1.00000
      9      -5.5420      1.00000
     10      -5.5307      1.00000
     11      -5.3782      1.00000
     12      -5.3424      1.00000
     13      -5.0593      1.00000
     14      -5.0217      1.00000
     15      -4.8188      1.00000
     16      -4.7242      1.00000
     17      -4.6525      1.00000
     18      -4.6327      1.00000
     19      -4.4088      1.00000
     20      -4.3129      1.00000
     21      -4.2349      1.00000
     22      -4.1917      1.00000
     23      -4.1581      1.00000
     24      -4.1165      1.00000
     25      -3.9594      1.00000
     26      -3.7210      1.00000
     27      -3.6306      1.00000
     28      -3.5960      1.00000
     29      -3.5137      1.00000
     30      -3.3825      1.00000
     31      -3.3420      1.00000
     32      -3.3124      1.00000
     33      -3.1930      1.00000
     34      -3.0621      1.00000
     35      -3.0361      1.00000
     36      -2.9812      1.00000
     37      -2.9563      1.00000
     38      -2.9256      1.00000
     39      -2.8418      1.00000
     40      -2.6654      1.00000
     41      -2.6410      1.00000
     42      -2.5423      1.00000
     43      -2.4303      1.00000
     44      -2.1916      1.00000
     45      -2.1696      1.00000
     46      -2.0941      1.00000
     47      -1.8598      1.00000
     48      -1.8462      1.00000
     49      -1.7654      1.00000
     50      -1.7446      1.00000
     51      -1.6429      1.00000
     52      -1.5969      1.00000
     53      -1.5563      1.00000
     54      -1.4715      1.00000
     55      -1.4478      1.00000
     56      -1.3029      1.00000
     57      -0.9296      1.00000
     58      -0.8893      1.00000
     59      -0.8380      1.00000
     60      -0.7474      1.00000
     61      -0.5442      1.00000
     62      -0.4788      1.00000
     63      -0.2205      1.00000
     64      -0.1404      1.00000
     65      -0.0502      0.99916
     66       0.0337      0.77944
     67       0.1059      0.10142
     68       0.4677      0.00000
     69       1.4968      0.00000
     70       2.0316      0.00000
     71       2.1184      0.00000
     72       2.1745      0.00000
     73       3.0044      0.00000
     74       3.0135      0.00000
     75       4.5350      0.00000
     76       4.6815      0.00000
     77       4.8149      0.00000
     78       5.4520      0.00000
     79       6.3999      0.00000
     80       6.8365      0.00000
     81       7.2851      0.00000
     82       7.3971      0.00000
     83       7.4756      0.00000
     84       7.5853      0.00000
     85       7.8025      0.00000
     86       7.8973      0.00000
     87       7.9751      0.00000
     88       8.0059      0.00000
     89       8.2866      0.00000
     90       8.5851      0.00000
     91       9.1813      0.00000
     92       9.4287      0.00000
     93       9.4841      0.00000
     94       9.6355      0.00000
     95       9.7156      0.00000
     96       9.8630      0.00000
     97       9.9920      0.00000
     98      10.0844      0.00000
     99      10.5042      0.00000
    100      10.6344      0.00000
    101      10.9520      0.00000
    102      11.0769      0.00000
    103      11.4382      0.00000
    104      11.5449      0.00000
    105      11.8744      0.00000
    106      12.1014      0.00000
    107      12.2478      0.00000
    108      12.5206      0.00000
    109      12.5767      0.00000
    110      12.7032      0.00000
    111      12.7822      0.00000
    112      12.8439      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8541      1.00000
      2      -7.4265      1.00000
      3      -7.3367      1.00000
      4      -6.6730      1.00000
      5      -6.0817      1.00000
      6      -6.0628      1.00000
      7      -5.6937      1.00000
      8      -5.6272      1.00000
      9      -5.5359      1.00000
     10      -5.5182      1.00000
     11      -5.3810      1.00000
     12      -5.3335      1.00000
     13      -5.0697      1.00000
     14      -5.0219      1.00000
     15      -4.9194      1.00000
     16      -4.7474      1.00000
     17      -4.6557      1.00000
     18      -4.6182      1.00000
     19      -4.4432      1.00000
     20      -4.3320      1.00000
     21      -4.2216      1.00000
     22      -4.1853      1.00000
     23      -4.1435      1.00000
     24      -4.1057      1.00000
     25      -3.8717      1.00000
     26      -3.7273      1.00000
     27      -3.6288      1.00000
     28      -3.6053      1.00000
     29      -3.5021      1.00000
     30      -3.3808      1.00000
     31      -3.3658      1.00000
     32      -3.3204      1.00000
     33      -3.2000      1.00000
     34      -3.0631      1.00000
     35      -3.0246      1.00000
     36      -2.9931      1.00000
     37      -2.9541      1.00000
     38      -2.9150      1.00000
     39      -2.8180      1.00000
     40      -2.6775      1.00000
     41      -2.6332      1.00000
     42      -2.5388      1.00000
     43      -2.5179      1.00000
     44      -2.1895      1.00000
     45      -2.1703      1.00000
     46      -2.0660      1.00000
     47      -1.8665      1.00000
     48      -1.8483      1.00000
     49      -1.7550      1.00000
     50      -1.7429      1.00000
     51      -1.6437      1.00000
     52      -1.6058      1.00000
     53      -1.5400      1.00000
     54      -1.4735      1.00000
     55      -1.4714      1.00000
     56      -1.3043      1.00000
     57      -0.9261      1.00000
     58      -0.8744      1.00000
     59      -0.8315      1.00000
     60      -0.7463      1.00000
     61      -0.5382      1.00000
     62      -0.4705      1.00000
     63      -0.2311      1.00000
     64      -0.1490      1.00000
     65      -0.0575      0.99960
     66       0.0239      0.85238
     67       0.1244      0.03623
     68       0.4848      0.00000
     69       1.5013      0.00000
     70       2.0332      0.00000
     71       2.1188      0.00000
     72       2.1801      0.00000
     73       3.0048      0.00000
     74       3.0099      0.00000
     75       4.5105      0.00000
     76       4.7114      0.00000
     77       4.8109      0.00000
     78       5.4729      0.00000
     79       6.4054      0.00000
     80       6.8394      0.00000
     81       7.2860      0.00000
     82       7.4351      0.00000
     83       7.4939      0.00000
     84       7.5970      0.00000
     85       7.7798      0.00000
     86       7.9325      0.00000
     87       7.9717      0.00000
     88       7.9803      0.00000
     89       8.2981      0.00000
     90       8.5297      0.00000
     91       9.1186      0.00000
     92       9.3901      0.00000
     93       9.5220      0.00000
     94       9.6406      0.00000
     95       9.7067      0.00000
     96       9.8892      0.00000
     97      10.0007      0.00000
     98      10.0213      0.00000
     99      10.4745      0.00000
    100      10.6372      0.00000
    101      10.9529      0.00000
    102      11.0640      0.00000
    103      11.3552      0.00000
    104      11.6085      0.00000
    105      11.9203      0.00000
    106      12.1451      0.00000
    107      12.2996      0.00000
    108      12.4889      0.00000
    109      12.6770      0.00000
    110      12.7043      0.00000
    111      12.7503      0.00000
    112      12.8374      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8543      1.00000
      2      -7.4276      1.00000
      3      -7.3295      1.00000
      4      -6.6723      1.00000
      5      -6.0986      1.00000
      6      -6.0576      1.00000
      7      -5.7084      1.00000
      8      -5.6474      1.00000
      9      -5.5400      1.00000
     10      -5.5195      1.00000
     11      -5.3906      1.00000
     12      -5.3068      1.00000
     13      -5.0616      1.00000
     14      -5.0177      1.00000
     15      -4.8629      1.00000
     16      -4.7506      1.00000
     17      -4.6601      1.00000
     18      -4.6099      1.00000
     19      -4.4342      1.00000
     20      -4.2837      1.00000
     21      -4.2446      1.00000
     22      -4.1848      1.00000
     23      -4.1374      1.00000
     24      -4.0416      1.00000
     25      -3.9668      1.00000
     26      -3.8021      1.00000
     27      -3.6157      1.00000
     28      -3.5804      1.00000
     29      -3.4902      1.00000
     30      -3.3810      1.00000
     31      -3.3543      1.00000
     32      -3.3144      1.00000
     33      -3.1900      1.00000
     34      -3.0587      1.00000
     35      -3.0336      1.00000
     36      -3.0063      1.00000
     37      -2.9553      1.00000
     38      -2.9244      1.00000
     39      -2.8119      1.00000
     40      -2.6804      1.00000
     41      -2.6567      1.00000
     42      -2.5648      1.00000
     43      -2.5355      1.00000
     44      -2.2257      1.00000
     45      -2.1793      1.00000
     46      -2.1551      1.00000
     47      -1.8632      1.00000
     48      -1.8320      1.00000
     49      -1.7668      1.00000
     50      -1.7434      1.00000
     51      -1.6370      1.00000
     52      -1.5987      1.00000
     53      -1.4749      1.00000
     54      -1.4694      1.00000
     55      -1.4280      1.00000
     56      -1.0635      1.00000
     57      -1.0544      1.00000
     58      -0.9098      1.00000
     59      -0.8554      1.00000
     60      -0.8268      1.00000
     61      -0.5163      1.00000
     62      -0.3763      1.00000
     63      -0.2254      1.00000
     64      -0.1866      1.00000
     65      -0.0562      0.99954
     66       0.0384      0.73782
     67       0.1190      0.05009
     68       0.4744      0.00000
     69       1.5405      0.00000
     70       2.0233      0.00000
     71       2.1098      0.00000
     72       2.1322      0.00000
     73       2.9721      0.00000
     74       3.0207      0.00000
     75       4.5144      0.00000
     76       4.6354      0.00000
     77       4.8155      0.00000
     78       5.4397      0.00000
     79       6.4680      0.00000
     80       6.7535      0.00000
     81       7.4070      0.00000
     82       7.4439      0.00000
     83       7.4599      0.00000
     84       7.4857      0.00000
     85       7.7276      0.00000
     86       7.9227      0.00000
     87       7.9772      0.00000
     88       8.0037      0.00000
     89       8.2987      0.00000
     90       8.6704      0.00000
     91       9.1694      0.00000
     92       9.3637      0.00000
     93       9.5453      0.00000
     94       9.7014      0.00000
     95       9.7766      0.00000
     96       9.7948      0.00000
     97       9.9785      0.00000
     98      10.2302      0.00000
     99      10.4937      0.00000
    100      10.6877      0.00000
    101      11.0174      0.00000
    102      11.1712      0.00000
    103      11.4395      0.00000
    104      11.6655      0.00000
    105      11.8771      0.00000
    106      12.0821      0.00000
    107      12.3791      0.00000
    108      12.4131      0.00000
    109      12.5859      0.00000
    110      12.6918      0.00000
    111      12.8161      0.00000
    112      12.8537      0.00000
 Fermi energy:         0.0609066541

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8430      1.00000
      2      -9.1649      1.00000
      3      -7.5852      1.00000
      4      -7.0377      1.00000
      5      -6.7745      1.00000
      6      -6.5156      1.00000
      7      -6.4932      1.00000
      8      -6.4365      1.00000
      9      -6.3308      1.00000
     10      -6.3284      1.00000
     11      -6.2686      1.00000
     12      -5.9058      1.00000
     13      -5.9019      1.00000
     14      -5.8362      1.00000
     15      -5.7252      1.00000
     16      -5.7099      1.00000
     17      -5.6273      1.00000
     18      -4.6491      1.00000
     19      -4.5321      1.00000
     20      -4.1168      1.00000
     21      -3.9572      1.00000
     22      -3.9118      1.00000
     23      -3.8483      1.00000
     24      -3.6953      1.00000
     25      -3.5219      1.00000
     26      -3.5199      1.00000
     27      -3.4616      1.00000
     28      -3.2772      1.00000
     29      -3.2698      1.00000
     30      -3.1773      1.00000
     31      -3.1750      1.00000
     32      -2.9632      1.00000
     33      -2.8674      1.00000
     34      -2.8020      1.00000
     35      -2.7969      1.00000
     36      -2.3937      1.00000
     37      -2.2457      1.00000
     38      -2.2030      1.00000
     39      -1.8586      1.00000
     40      -1.5255      1.00000
     41      -1.4076      1.00000
     42      -1.3508      1.00000
     43      -1.3348      1.00000
     44      -1.3277      1.00000
     45      -1.2906      1.00000
     46      -1.2380      1.00000
     47      -0.8951      1.00000
     48      -0.7458      1.00000
     49      -0.6629      1.00000
     50      -0.5831      1.00000
     51      -0.3117      1.00000
     52      -0.2792      1.00000
     53      -0.2159      1.00000
     54      -0.1629      1.00000
     55      -0.1550      1.00000
     56      -0.0597      0.99968
     57      -0.0448      0.99860
     58       0.1902      0.00013
     59       0.2004      0.00004
     60       0.2063      0.00002
     61       0.2528      0.00000
     62       0.2863      0.00000
     63       0.2904      0.00000
     64       0.4219      0.00000
     65       0.4583      0.00000
     66       0.4616      0.00000
     67       0.4888      0.00000
     68       0.9917      0.00000
     69       1.1436      0.00000
     70       1.2786      0.00000
     71       1.6248      0.00000
     72       2.7403      0.00000
     73       2.7816      0.00000
     74       2.8104      0.00000
     75       2.8211      0.00000
     76       2.8644      0.00000
     77       2.8858      0.00000
     78       5.2639      0.00000
     79       5.6620      0.00000
     80       5.8645      0.00000
     81       5.8956      0.00000
     82       5.9956      0.00000
     83       6.0848      0.00000
     84       6.1183      0.00000
     85       6.4173      0.00000
     86       6.4800      0.00000
     87       6.8391      0.00000
     88       6.9032      0.00000
     89       7.7759      0.00000
     90       7.9638      0.00000
     91       8.5528      0.00000
     92       9.1920      0.00000
     93       9.4436      0.00000
     94       9.8525      0.00000
     95      10.1822      0.00000
     96      10.6383      0.00000
     97      10.8035      0.00000
     98      10.9298      0.00000
     99      11.0272      0.00000
    100      11.0400      0.00000
    101      11.0930      0.00000
    102      11.1389      0.00000
    103      11.2452      0.00000
    104      11.5538      0.00000
    105      11.9754      0.00000
    106      12.0420      0.00000
    107      12.1120      0.00000
    108      12.2336      0.00000
    109      12.4275      0.00000
    110      12.4739      0.00000
    111      12.5567      0.00000
    112      12.7485      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8416      1.00000
      2      -7.4097      1.00000
      3      -7.3086      1.00000
      4      -6.6776      1.00000
      5      -6.0716      1.00000
      6      -6.0037      1.00000
      7      -5.6751      1.00000
      8      -5.5936      1.00000
      9      -5.5040      1.00000
     10      -5.4850      1.00000
     11      -5.3330      1.00000
     12      -5.2957      1.00000
     13      -4.9738      1.00000
     14      -4.9172      1.00000
     15      -4.7648      1.00000
     16      -4.6796      1.00000
     17      -4.6135      1.00000
     18      -4.5944      1.00000
     19      -4.3745      1.00000
     20      -4.2831      1.00000
     21      -4.1629      1.00000
     22      -4.1298      1.00000
     23      -4.0982      1.00000
     24      -4.0637      1.00000
     25      -3.8936      1.00000
     26      -3.6673      1.00000
     27      -3.5999      1.00000
     28      -3.5467      1.00000
     29      -3.4752      1.00000
     30      -3.3330      1.00000
     31      -3.3128      1.00000
     32      -3.2602      1.00000
     33      -3.1665      1.00000
     34      -3.0206      1.00000
     35      -3.0010      1.00000
     36      -2.9384      1.00000
     37      -2.9199      1.00000
     38      -2.8902      1.00000
     39      -2.7938      1.00000
     40      -2.6211      1.00000
     41      -2.5726      1.00000
     42      -2.4626      1.00000
     43      -2.3998      1.00000
     44      -2.1121      1.00000
     45      -2.0625      1.00000
     46      -2.0109      1.00000
     47      -1.8184      1.00000
     48      -1.8002      1.00000
     49      -1.7260      1.00000
     50      -1.6930      1.00000
     51      -1.6043      1.00000
     52      -1.5409      1.00000
     53      -1.5227      1.00000
     54      -1.4203      1.00000
     55      -1.3846      1.00000
     56      -1.2414      1.00000
     57      -0.8716      1.00000
     58      -0.8015      1.00000
     59      -0.7911      1.00000
     60      -0.6875      1.00000
     61      -0.4978      1.00000
     62      -0.4171      1.00000
     63      -0.1668      1.00000
     64      -0.0854      0.99998
     65       0.0212      0.86906
     66       0.1568      0.00334
     67       0.2008      0.00004
     68       0.5209      0.00000
     69       1.5465      0.00000
     70       2.1048      0.00000
     71       2.1834      0.00000
     72       2.2257      0.00000
     73       3.0293      0.00000
     74       3.0493      0.00000
     75       4.5570      0.00000
     76       4.7129      0.00000
     77       4.8530      0.00000
     78       5.4862      0.00000
     79       6.4069      0.00000
     80       6.8404      0.00000
     81       7.2900      0.00000
     82       7.4357      0.00000
     83       7.5095      0.00000
     84       7.5865      0.00000
     85       7.7801      0.00000
     86       7.8797      0.00000
     87       7.9882      0.00000
     88       8.0270      0.00000
     89       8.3108      0.00000
     90       8.6052      0.00000
     91       9.1875      0.00000
     92       9.4369      0.00000
     93       9.4947      0.00000
     94       9.6332      0.00000
     95       9.7250      0.00000
     96       9.8628      0.00000
     97       9.9919      0.00000
     98      10.0847      0.00000
     99      10.5086      0.00000
    100      10.6449      0.00000
    101      10.9252      0.00000
    102      11.0543      0.00000
    103      11.4455      0.00000
    104      11.5529      0.00000
    105      11.8772      0.00000
    106      12.1113      0.00000
    107      12.2568      0.00000
    108      12.5209      0.00000
    109      12.5768      0.00000
    110      12.7007      0.00000
    111      12.7898      0.00000
    112      12.8549      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8416      1.00000
      2      -7.4069      1.00000
      3      -7.3144      1.00000
      4      -6.6617      1.00000
      5      -6.0623      1.00000
      6      -6.0364      1.00000
      7      -5.6399      1.00000
      8      -5.5658      1.00000
      9      -5.4983      1.00000
     10      -5.4727      1.00000
     11      -5.3362      1.00000
     12      -5.2869      1.00000
     13      -4.9904      1.00000
     14      -4.9160      1.00000
     15      -4.8608      1.00000
     16      -4.7046      1.00000
     17      -4.6181      1.00000
     18      -4.5800      1.00000
     19      -4.3903      1.00000
     20      -4.3030      1.00000
     21      -4.1494      1.00000
     22      -4.1262      1.00000
     23      -4.1127      1.00000
     24      -4.0227      1.00000
     25      -3.8111      1.00000
     26      -3.6815      1.00000
     27      -3.6034      1.00000
     28      -3.5507      1.00000
     29      -3.4640      1.00000
     30      -3.3366      1.00000
     31      -3.3269      1.00000
     32      -3.2659      1.00000
     33      -3.1734      1.00000
     34      -3.0218      1.00000
     35      -2.9896      1.00000
     36      -2.9514      1.00000
     37      -2.9173      1.00000
     38      -2.8787      1.00000
     39      -2.7687      1.00000
     40      -2.6324      1.00000
     41      -2.5701      1.00000
     42      -2.4863      1.00000
     43      -2.4601      1.00000
     44      -2.1010      1.00000
     45      -2.0586      1.00000
     46      -1.9928      1.00000
     47      -1.8219      1.00000
     48      -1.8022      1.00000
     49      -1.7284      1.00000
     50      -1.6797      1.00000
     51      -1.6057      1.00000
     52      -1.5518      1.00000
     53      -1.5049      1.00000
     54      -1.4234      1.00000
     55      -1.4054      1.00000
     56      -1.2429      1.00000
     57      -0.8686      1.00000
     58      -0.7867      1.00000
     59      -0.7841      1.00000
     60      -0.6871      1.00000
     61      -0.4907      1.00000
     62      -0.4084      1.00000
     63      -0.1799      1.00000
     64      -0.0920      0.99999
     65       0.0119      0.91711
     66       0.1503      0.00574
     67       0.2127      0.00001
     68       0.5388      0.00000
     69       1.5522      0.00000
     70       2.1069      0.00000
     71       2.1803      0.00000
     72       2.2321      0.00000
     73       3.0260      0.00000
     74       3.0487      0.00000
     75       4.5336      0.00000
     76       4.7436      0.00000
     77       4.8474      0.00000
     78       5.5046      0.00000
     79       6.4151      0.00000
     80       6.8417      0.00000
     81       7.2940      0.00000
     82       7.4722      0.00000
     83       7.5281      0.00000
     84       7.5943      0.00000
     85       7.7600      0.00000
     86       7.9138      0.00000
     87       7.9847      0.00000
     88       8.0018      0.00000
     89       8.3226      0.00000
     90       8.5490      0.00000
     91       9.1313      0.00000
     92       9.3957      0.00000
     93       9.5320      0.00000
     94       9.6452      0.00000
     95       9.7077      0.00000
     96       9.8887      0.00000
     97      10.0001      0.00000
     98      10.0224      0.00000
     99      10.4777      0.00000
    100      10.6491      0.00000
    101      10.9266      0.00000
    102      11.0401      0.00000
    103      11.3604      0.00000
    104      11.6160      0.00000
    105      11.9285      0.00000
    106      12.1552      0.00000
    107      12.3028      0.00000
    108      12.4908      0.00000
    109      12.6741      0.00000
    110      12.7030      0.00000
    111      12.7558      0.00000
    112      12.8537      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8418      1.00000
      2      -7.4079      1.00000
      3      -7.3076      1.00000
      4      -6.6606      1.00000
      5      -6.0804      1.00000
      6      -6.0321      1.00000
      7      -5.6584      1.00000
      8      -5.5842      1.00000
      9      -5.5000      1.00000
     10      -5.4757      1.00000
     11      -5.3460      1.00000
     12      -5.2599      1.00000
     13      -4.9754      1.00000
     14      -4.9129      1.00000
     15      -4.8075      1.00000
     16      -4.7087      1.00000
     17      -4.6193      1.00000
     18      -4.5721      1.00000
     19      -4.3925      1.00000
     20      -4.2314      1.00000
     21      -4.1888      1.00000
     22      -4.1187      1.00000
     23      -4.0998      1.00000
     24      -3.9736      1.00000
     25      -3.9159      1.00000
     26      -3.7448      1.00000
     27      -3.5856      1.00000
     28      -3.5244      1.00000
     29      -3.4568      1.00000
     30      -3.3289      1.00000
     31      -3.3258      1.00000
     32      -3.2607      1.00000
     33      -3.1637      1.00000
     34      -3.0162      1.00000
     35      -2.9950      1.00000
     36      -2.9642      1.00000
     37      -2.9185      1.00000
     38      -2.8893      1.00000
     39      -2.7629      1.00000
     40      -2.6431      1.00000
     41      -2.6084      1.00000
     42      -2.5173      1.00000
     43      -2.4563      1.00000
     44      -2.1674      1.00000
     45      -2.0763      1.00000
     46      -2.0298      1.00000
     47      -1.8108      1.00000
     48      -1.7982      1.00000
     49      -1.7187      1.00000
     50      -1.6976      1.00000
     51      -1.6003      1.00000
     52      -1.5425      1.00000
     53      -1.4185      1.00000
     54      -1.4157      1.00000
     55      -1.3872      1.00000
     56      -0.9999      1.00000
     57      -0.9927      1.00000
     58      -0.8451      1.00000
     59      -0.7788      1.00000
     60      -0.7756      1.00000
     61      -0.4634      1.00000
     62      -0.3271      1.00000
     63      -0.1712      1.00000
     64      -0.1277      1.00000
     65       0.0147      0.90446
     66       0.1571      0.00327
     67       0.2097      0.00001
     68       0.5281      0.00000
     69       1.5900      0.00000
     70       2.0849      0.00000
     71       2.1722      0.00000
     72       2.1922      0.00000
     73       2.9936      0.00000
     74       3.0585      0.00000
     75       4.5417      0.00000
     76       4.6587      0.00000
     77       4.8536      0.00000
     78       5.4751      0.00000
     79       6.4784      0.00000
     80       6.7567      0.00000
     81       7.4210      0.00000
     82       7.4496      0.00000
     83       7.4881      0.00000
     84       7.5188      0.00000
     85       7.7035      0.00000
     86       7.8979      0.00000
     87       7.9949      0.00000
     88       8.0274      0.00000
     89       8.3228      0.00000
     90       8.6915      0.00000
     91       9.1734      0.00000
     92       9.3734      0.00000
     93       9.5573      0.00000
     94       9.6976      0.00000
     95       9.7787      0.00000
     96       9.7974      0.00000
     97       9.9795      0.00000
     98      10.2312      0.00000
     99      10.4936      0.00000
    100      10.6976      0.00000
    101      10.9901      0.00000
    102      11.1510      0.00000
    103      11.4496      0.00000
    104      11.6713      0.00000
    105      11.8811      0.00000
    106      12.0912      0.00000
    107      12.3868      0.00000
    108      12.4132      0.00000
    109      12.5920      0.00000
    110      12.6875      0.00000
    111      12.8210      0.00000
    112      12.8704      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   0.004  -0.003  -0.007  -0.001  -6.793   0.004  -0.003
  0.004  -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  -6.873   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  -6.774   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   0.006   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   0.015  -0.065  -0.183  -0.007  -1.717  -0.011   0.044   0.007   0.005  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.015   4.616   0.071  -0.056  -0.213  -0.008  -2.684  -0.045   0.037   0.040   0.030  -0.012  -0.276  -0.004  -0.000   0.019
 -0.065   0.071   4.468   0.127  -0.035   0.047  -0.046  -2.925  -0.082   0.025   1.042  -0.175   0.003  -0.381  -0.000   0.000
 -0.183  -0.056   0.127   4.575   0.011   0.021   0.037  -0.080  -2.656  -0.006   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.007  -0.213  -0.035   0.011   2.550   0.005   0.029   0.023  -0.008  -1.716  -0.001  -0.000  -0.058  -0.001   0.001   0.003
 -1.717  -0.008   0.047   0.021   0.005   2.475   0.006  -0.032   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.046   0.037   0.029   0.006   2.638   0.030  -0.025   0.093  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.044  -0.045  -2.925  -0.080   0.023  -0.032   0.030   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
  0.005   0.040   0.025  -0.006  -1.716  -0.003   0.093  -0.016   0.004   2.474   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.030   1.042   0.051  -0.001   0.005  -0.015  -0.833  -0.027   0.001   2.417  -0.503   0.000   0.191  -0.000   0.000
  0.001  -0.012  -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  -0.276   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   0.028   0.119   0.031   0.063  -0.119  -0.017  -0.073  -0.019  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.064   0.006   0.035   0.009  -0.019  -0.036  -0.004  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.119   0.006   0.190  -0.007   0.081  -0.080  -0.004  -0.111   0.005  -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   0.005  -0.055  -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
 -0.119  -0.019  -0.080  -0.020  -0.043   0.069   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
 -0.073  -0.004  -0.111   0.005  -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   0.005  -0.055  -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
  0.015  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   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)         0.075        -0.183
    CHARGE:  cpu time      0.4199: real time      0.4200
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7991: real time      2.7993
    STRESS:  cpu time      4.6934: real time      4.6937
    FORCOR:  cpu time      0.0716: real time      0.0716
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1144: real time      0.1144
    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   35564.67942 35484.54898-42231.60682     1.34104    -0.98664    24.33358
  Hartree 37566.72913 37551.55051-36825.46559     0.38537    -0.23975     3.70201
  E(xc)    -562.80766  -563.17849  -568.85881     0.00921    -0.01339     0.11941
  Local  -75344.23130-75273.05722 76726.39631    -1.49780     0.85860   -21.42459
  n-local    19.30732    19.54795    19.28033     0.04519    -0.02016    -0.26411
  augment   623.16532   624.80606   665.85165    -0.09807     0.12871    -0.47880
  Kinetic  1842.93074  1865.90477  1953.18516    -0.18359     0.33724    -6.02104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.10436   -18.75476     9.90489     0.00135     0.06461    -0.03354
  in kB     -56.02696   -55.00169    29.04785     0.00395     0.18947    -0.09836
  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
 -----------------------------------------------------------------------------------------------
   0.630E-01 0.186E-01 0.187E+04   -.102E+00 -.404E-01 -.187E+04   0.257E-01 0.158E-01 -.118E+01   0.663E-03 0.173E-02 -.418E-02
   -.468E-01 -.201E-01 0.187E+04   0.101E+00 -.345E-01 -.187E+04   -.302E-01 0.341E-01 -.118E+01   -.645E-03 0.306E-04 -.215E-02
   -.280E-01 -.414E-01 0.187E+04   0.488E-02 0.965E-01 -.187E+04   0.160E-01 -.335E-01 -.125E+01   -.149E-02 -.125E-02 -.456E-02
   0.474E-01 0.711E-02 0.187E+04   -.589E-02 -.210E-01 -.187E+04   -.214E-01 0.977E-02 -.232E+01   0.147E-02 -.564E-03 -.445E-02
   0.417E+00 0.166E+01 0.117E+03   -.429E+00 -.206E+01 -.116E+03   -.173E-02 0.398E+00 0.922E+00   0.490E-03 0.414E-03 0.222E-02
   -.651E-01 -.423E+00 0.117E+03   0.821E-01 0.404E+00 -.117E+03   -.184E-01 0.346E-01 0.993E+00   -.509E-03 0.163E-02 0.671E-03
   -.161E+01 -.865E+00 0.117E+03   0.194E+01 0.108E+01 -.117E+03   -.332E+00 -.225E+00 0.794E+00   0.934E-03 -.129E-02 0.211E-03
   0.199E+01 -.568E+00 0.117E+03   -.227E+01 0.741E+00 -.117E+03   0.277E+00 -.187E+00 0.906E+00   -.986E-03 -.677E-03 -.487E-03
   -.463E+00 -.800E+00 -.148E+04   0.652E+00 0.808E+00 0.148E+04   -.178E+00 -.148E-02 -.231E+01   -.142E-02 -.507E-03 0.121E-01
   -.174E+01 -.164E+01 -.160E+04   0.160E+01 0.156E+01 0.160E+04   0.154E+00 0.833E-01 0.644E+00   0.151E-02 0.150E-02 0.915E-02
   -.118E+01 0.568E+00 -.160E+04   0.106E+01 -.558E+00 0.160E+04   0.111E+00 -.139E-02 0.102E+01   -.498E-03 -.102E-02 0.728E-02
   0.960E+00 0.181E+01 -.161E+04   -.926E+00 -.171E+01 0.161E+04   -.400E-01 -.111E+00 0.101E+01   0.434E-03 -.273E-02 0.908E-02
   0.471E+02 0.113E+00 -.139E+04   -.859E+02 -.918E-01 0.140E+04   0.388E+02 0.886E-02 -.116E+02   -.789E-03 -.235E-01 0.351E-02
   -.766E+02 0.163E+00 -.248E+03   0.842E+02 -.180E+00 0.251E+03   -.763E+01 0.173E-01 -.276E+01   -.144E-02 -.824E-03 -.104E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 -.199E-01 0.162E+02   -.284E-13 -.827E-14 -.284E-13   0.312E+02 0.431E-01 -.163E+02   -.229E-02 -.270E-01 0.283E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013043     -0.004022     -0.945637
      4.15779      0.80017      8.00000         0.023787     -0.020170     -0.929160
      2.77186      3.20067      8.00000        -0.008646      0.020660     -0.994538
      5.54372      3.20067      8.00000         0.021545     -0.004459     -1.574598
      5.54372      1.60033     10.26321        -0.013545      0.003509      1.164462
      2.77186      1.60033     10.26321        -0.001980      0.017011      0.988587
      6.92965      4.00083     10.26321        -0.003860     -0.007068      1.150113
      4.15779      4.00083     10.26321        -0.012340     -0.013518      1.117050
      5.52556      0.00477     12.73225         0.009625      0.005585      0.009819
      2.75218      0.00320     12.66015         0.012252      0.000785      0.005388
      6.90987      2.40635     12.66346        -0.006466      0.007478      0.005889
      4.14121      2.40687     12.66676        -0.005326     -0.011949      0.006731
      5.45011     -0.00233     14.71877        -0.014758      0.007031      0.006069
      3.60744      4.79663     15.02923         0.012758     -0.000873     -0.010175
 -----------------------------------------------------------------------------------
    total drift:                                0.000045     -0.003829     -0.000059


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26702128 eV

  energy  without entropy=      -80.24159980  energy(sigma->0) =      -80.25431054
 d Force =-0.1035961E-04[-0.211E-03, 0.190E-03]  d Energy =-0.4233338E-04 0.320E-04
 d Force =-0.5557672E-01[ 0.275E-02,-0.114E+00]  d Ewald  =-0.5561332E-01 0.366E-04
 


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


    POTLOK:  cpu time      3.0706: real time      3.0715


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


 Finite differences progress:
  Degree of freedom:   2/  6
  Displacement:        2/  2
  Total:               4/ 12
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2987: real time      0.2990
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3347: real time      0.3347
     LOOP+:  cpu time     60.8443: real time     60.8569


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.0894: real time      0.0895
    SETDIJ:  cpu time      2.9384: real time      2.9389
     EDDAV:  cpu time      2.2367: real time      2.2371
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3420
    MIXING:  cpu time      0.0919: real time      0.0919
    --------------------------------------------
      LOOP:  cpu time      5.6992: real time      5.7002

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4756628E-02  (-0.2450092E+00)
 number of electron     127.0000014 magnetization       1.1494240
 augmentation part       37.9308315 magnetization       0.5949965

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039720 electrons x Angstroem
 Tr[quadrupol]      -637.303149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000261 eV
 added-field ion interaction         -0.496753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43780E-01    rms(broyden)= 0.43609E-01
  rms(prec ) = 0.44309E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62565217
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38271.88270573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98602813
  PAW double counting   =     11051.32331820   -10745.13259158
  entropy T*S    EENTRO =        -0.02525914
  eigenvalues    EBANDS =      -442.99424283
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26226523 eV

  energy without entropy =      -80.23700608  energy(sigma->0) =      -80.24963566


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




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


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      2.9492: real time      2.9497
     EDDAV:  cpu time      2.3667: real time      2.3671
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3423: real time      0.3424
    MIXING:  cpu time      0.0929: real time      0.0929
    --------------------------------------------
      LOOP:  cpu time      5.8521: real time      5.8531

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2754862E-02  (-0.3293233E-02)
 number of electron     127.0000014 magnetization       1.1509730
 augmentation part       37.9337595 magnetization       0.5917828

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.044993 electrons x Angstroem
 Tr[quadrupol]      -637.279154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000335 eV
 added-field ion interaction         -0.562699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32069E-01    rms(broyden)= 0.32057E-01
  rms(prec ) = 0.34244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  0.9118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.55963236
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38271.17824794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98430316
  PAW double counting   =     11048.31248399   -10742.11595485
  entropy T*S    EENTRO =        -0.02524762
  eigenvalues    EBANDS =      -443.63952474
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26502009 eV

  energy without entropy =      -80.23977247  energy(sigma->0) =      -80.25239628


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1027
    SETDIJ:  cpu time      2.9503: real time      2.9509
     EDDAV:  cpu time      2.3188: real time      2.3192
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3418: real time      0.3418
    MIXING:  cpu time      0.0940: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time      5.8083: real time      5.8093

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2108688E-02  (-0.4342477E-03)
 number of electron     127.0000014 magnetization       1.1514442
 augmentation part       37.9358017 magnetization       0.6015278

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032864 electrons x Angstroem
 Tr[quadrupol]      -637.281241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000179 eV
 added-field ion interaction         -0.411009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37941E-01    rms(broyden)= 0.37940E-01
  rms(prec ) = 0.54530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8589
  1.4034  0.3145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71147898
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38271.06225317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98336124
  PAW double counting   =     11047.26371945   -10741.05826743
  entropy T*S    EENTRO =        -0.02586668
  eigenvalues    EBANDS =      -443.91683671
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26712878 eV

  energy without entropy =      -80.24126210  energy(sigma->0) =      -80.25419544


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.9367: real time      2.9370
     EDDAV:  cpu time      2.3887: real time      2.3893
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3664: real time      0.3664
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      5.8900: real time      5.8910

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1649059E-02  (-0.5265966E-03)
 number of electron     127.0000014 magnetization       1.1514314
 augmentation part       37.9322085 magnetization       0.5985798

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.048168 electrons x Angstroem
 Tr[quadrupol]      -637.272953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000384 eV
 added-field ion interaction         -0.602418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28044E-01    rms(broyden)= 0.28043E-01
  rms(prec ) = 0.35911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  1.8420  0.3993  0.1889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.51986459
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38271.05736309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98531674
  PAW double counting   =     11046.46454315   -10740.24978857
  entropy T*S    EENTRO =        -0.02474376
  eigenvalues    EBANDS =      -443.74084432
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26547972 eV

  energy without entropy =      -80.24073595  energy(sigma->0) =      -80.25310784


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9315: real time      2.9320
     EDDAV:  cpu time      2.3019: real time      2.3031
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3425: real time      0.3425
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      5.7824: real time      5.7841

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.7650201E-03  (-0.1041740E-03)
 number of electron     127.0000014 magnetization       1.1524613
 augmentation part       37.9344949 magnetization       0.5931976

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.043527 electrons x Angstroem
 Tr[quadrupol]      -637.260568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000314 eV
 added-field ion interaction         -0.544376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12611E-01    rms(broyden)= 0.12611E-01
  rms(prec ) = 0.13113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9054
  2.2000  0.8958  0.3404  0.1856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.57797653
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.67261783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98547610
  PAW double counting   =     11045.73852372   -10739.51909907
  entropy T*S    EENTRO =        -0.02554027
  eigenvalues    EBANDS =      -444.18696944
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26471470 eV

  energy without entropy =      -80.23917443  energy(sigma->0) =      -80.25194457


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




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


    POTLOK:  cpu time      0.1020: real time      0.1020
    SETDIJ:  cpu time      2.9284: real time      2.9289
     EDDAV:  cpu time      2.3552: real time      2.3555
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3401: real time      0.3402
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      5.8228: real time      5.8239

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2206406E-04  (-0.1379227E-04)
 number of electron     127.0000014 magnetization       1.1525032
 augmentation part       37.9337743 magnetization       0.5988627

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.043822 electrons x Angstroem
 Tr[quadrupol]      -637.260160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000318 eV
 added-field ion interaction         -0.548061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38851E-02    rms(broyden)= 0.38850E-02
  rms(prec ) = 0.40990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8390
  2.3003  0.9200  0.1865  0.4479  0.3401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.57428735
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.66365162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98429886
  PAW double counting   =     11045.60063335   -10739.37711423
  entropy T*S    EENTRO =        -0.02524021
  eigenvalues    EBANDS =      -444.19544170
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26469264 eV

  energy without entropy =      -80.23945242  energy(sigma->0) =      -80.25207253


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1005
    SETDIJ:  cpu time      2.9328: real time      2.9333
     EDDAV:  cpu time      2.3990: real time      2.3993
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3435: real time      0.3436
    MIXING:  cpu time      0.1019: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.8785: real time      5.8796

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.6891896E-05  (-0.1994445E-05)
 number of electron     127.0000014 magnetization       1.1528117
 augmentation part       37.9338007 magnetization       0.5971415

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.044023 electrons x Angstroem
 Tr[quadrupol]      -637.258744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000321 eV
 added-field ion interaction         -0.550572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17722E-02    rms(broyden)= 0.17722E-02
  rms(prec ) = 0.18614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8348
  2.3655  0.8774  0.8774  0.1862  0.3694  0.3331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.57177321
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.63040334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98428277
  PAW double counting   =     11045.55232812   -10739.32827740
  entropy T*S    EENTRO =        -0.02535240
  eigenvalues    EBANDS =      -444.22658605
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26469953 eV

  energy without entropy =      -80.23934713  energy(sigma->0) =      -80.25202333


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1099
    SETDIJ:  cpu time      2.9314: real time      2.9317
     EDDAV:  cpu time      2.3533: real time      2.3536
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3447: real time      0.3448
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      5.8391: real time      5.8399

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.9765972E-05  (-0.4825982E-06)
 number of electron     127.0000014 magnetization       1.1531239
 augmentation part       37.9338275 magnetization       0.5983621

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.044347 electrons x Angstroem
 Tr[quadrupol]      -637.256946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000326 eV
 added-field ion interaction         -0.554625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12206E-02    rms(broyden)= 0.12205E-02
  rms(prec ) = 0.13699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9150
  2.4144  1.4276  1.1011  0.5792  0.1862  0.3795  0.3167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.56771629
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.59036509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98425822
  PAW double counting   =     11045.51824814   -10739.29399738
  entropy T*S    EENTRO =        -0.02529126
  eigenvalues    EBANDS =      -444.26281377
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26470929 eV

  energy without entropy =      -80.23941804  energy(sigma->0) =      -80.25206367


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9342: real time      2.9347
     EDDAV:  cpu time      2.3493: real time      2.3496
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3579: real time      0.3580
    MIXING:  cpu time      0.1007: real time      0.1007
    --------------------------------------------
      LOOP:  cpu time      5.8435: real time      5.8444

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1926814E-04  (-0.3656920E-06)
 number of electron     127.0000014 magnetization       1.1532689
 augmentation part       37.9337646 magnetization       0.5979810

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.044791 electrons x Angstroem
 Tr[quadrupol]      -637.254335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000332 eV
 added-field ion interaction         -0.560172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81134E-03    rms(broyden)= 0.81132E-03
  rms(prec ) = 0.10918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9064
  2.5210  1.6962  1.0610  0.6650  0.1862  0.4163  0.3895  0.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.56216214
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.52906658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98370905
  PAW double counting   =     11045.48875121   -10739.26435051
  entropy T*S    EENTRO =        -0.02531527
  eigenvalues    EBANDS =      -444.31815416
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26472856 eV

  energy without entropy =      -80.23941329  energy(sigma->0) =      -80.25207093


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1021
    SETDIJ:  cpu time      2.9324: real time      2.9328
     EDDAV:  cpu time      2.1177: real time      2.1180
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3397: real time      0.3397
    MIXING:  cpu time      0.1019: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.5945: real time      5.5954

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5767411E-05  (-0.1312066E-06)
 number of electron     127.0000014 magnetization       1.1533830
 augmentation part       37.9337783 magnetization       0.5981280

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.044901 electrons x Angstroem
 Tr[quadrupol]      -637.253135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000334 eV
 added-field ion interaction         -0.561558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45774E-03    rms(broyden)= 0.45772E-03
  rms(prec ) = 0.65361E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8945
  2.5887  1.7579  0.9991  0.8715  0.5946  0.1862  0.4033  0.3343  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.56077496
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.49881626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98342973
  PAW double counting   =     11045.47414100   -10739.24962515
  entropy T*S    EENTRO =        -0.02531680
  eigenvalues    EBANDS =      -444.34685736
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26473433 eV

  energy without entropy =      -80.23941752  energy(sigma->0) =      -80.25207593


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1023
    SETDIJ:  cpu time      2.9308: real time      2.9320
     EDDAV:  cpu time      1.8971: real time      1.8974
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3409: real time      0.3410
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      5.3756: real time      5.3772

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4431517E-05  (-0.3048907E-07)
 number of electron     127.0000014 magnetization       1.1535072
 augmentation part       37.9338105 magnetization       0.5981920

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.045035 electrons x Angstroem
 Tr[quadrupol]      -637.252041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000336 eV
 added-field ion interaction         -0.563226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27382E-03    rms(broyden)= 0.27381E-03
  rms(prec ) = 0.43974E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8878
  2.5256  1.8388  1.0568  1.0568  0.6798  0.1862  0.5060  0.3805  0.3126  0.3351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.55910491
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.47316502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98328912
  PAW double counting   =     11045.46926496   -10739.24474785
  entropy T*S    EENTRO =        -0.02532091
  eigenvalues    EBANDS =      -444.37069952
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26473876 eV

  energy without entropy =      -80.23941785  energy(sigma->0) =      -80.25207830


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1005
    SETDIJ:  cpu time      2.9263: real time      2.9266
     EDDAV:  cpu time      1.9056: real time      1.9059
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3475: real time      0.3476
    MIXING:  cpu time      0.1153: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time      5.3959: real time      5.3968

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4283545E-05  (-0.8442419E-08)
 number of electron     127.0000014 magnetization       1.1538508
 augmentation part       37.9338279 magnetization       0.5985386

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.045193 electrons x Angstroem
 Tr[quadrupol]      -637.250973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000338 eV
 added-field ion interaction         -0.565212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19827E-03    rms(broyden)= 0.19827E-03
  rms(prec ) = 0.34577E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9360
  2.5585  2.1000  1.2476  1.2476  0.7930  0.6292  0.1862  0.5040  0.3831  0.3122
  0.3348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.55711627
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.45050675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98320399
  PAW double counting   =     11045.47331551   -10739.24884769
  entropy T*S    EENTRO =        -0.02532174
  eigenvalues    EBANDS =      -444.39123819
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26474304 eV

  energy without entropy =      -80.23942130  energy(sigma->0) =      -80.25208217


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.9262: real time      2.9266
     EDDAV:  cpu time      1.9165: real time      1.9169
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3410: real time      0.3410
    MIXING:  cpu time      0.1175: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      5.4142: real time      5.4151

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1000454E-04  (-0.3584854E-07)
 number of electron     127.0000014 magnetization       1.1540380
 augmentation part       37.9338334 magnetization       0.5987280

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.045630 electrons x Angstroem
 Tr[quadrupol]      -637.248097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000345 eV
 added-field ion interaction         -0.570669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15723E-03    rms(broyden)= 0.15723E-03
  rms(prec ) = 0.25579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9413
  2.6728  2.2099  1.3063  1.3063  0.7546  0.7546  0.1862  0.5934  0.4801  0.3844
  0.3126  0.3345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.55165332
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.39064785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98292243
  PAW double counting   =     11045.47884554   -10739.25434463
  entropy T*S    EENTRO =        -0.02532333
  eigenvalues    EBANDS =      -444.44539408
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26475305 eV

  energy without entropy =      -80.23942972  energy(sigma->0) =      -80.25209138


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1132
    SETDIJ:  cpu time      2.9269: real time      2.9272
     EDDAV:  cpu time      1.9413: real time      1.9416
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3421: real time      0.3422
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      5.4434: real time      5.4442

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.4630871E-05  (-0.1527970E-07)
 number of electron     127.0000014 magnetization       1.1542870
 augmentation part       37.9338329 magnetization       0.5989229

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.045887 electrons x Angstroem
 Tr[quadrupol]      -637.246461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000349 eV
 added-field ion interaction         -0.573890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14087E-03    rms(broyden)= 0.14087E-03
  rms(prec ) = 0.22115E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0258
  3.1676  2.5358  1.4127  1.4127  1.0068  1.0068  0.6481  0.1862  0.5041  0.3125
  0.3339  0.3831  0.4244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.54842774
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.35856993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98276819
  PAW double counting   =     11045.48313659   -10739.25860697
  entropy T*S    EENTRO =        -0.02532310
  eigenvalues    EBANDS =      -444.47412576
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26475768 eV

  energy without entropy =      -80.23943458  energy(sigma->0) =      -80.25209613


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.9295: real time      2.9299
     EDDAV:  cpu time      1.9179: real time      1.9182
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3423: real time      0.3423
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      5.4235: real time      5.4242

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.4991016E-05  (-0.1824408E-07)
 number of electron     127.0000014 magnetization       1.1543888
 augmentation part       37.9338392 magnetization       0.5989981

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.046250 electrons x Angstroem
 Tr[quadrupol]      -637.244232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000354 eV
 added-field ion interaction         -0.578420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12458E-03    rms(broyden)= 0.12458E-03
  rms(prec ) = 0.19528E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0864
  4.1474  2.5637  1.7232  1.2247  1.2247  0.9504  0.1862  0.6337  0.6337  0.4994
  0.3124  0.3339  0.3749  0.4017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.54389273
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.31792971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98260652
  PAW double counting   =     11045.49189506   -10739.26737479
  entropy T*S    EENTRO =        -0.02532392
  eigenvalues    EBANDS =      -444.51006413
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26476267 eV

  energy without entropy =      -80.23943875  energy(sigma->0) =      -80.25210071


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9257: real time      2.9261
     EDDAV:  cpu time      1.9419: real time      1.9427
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3422: real time      0.3422
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      5.4469: real time      5.4484

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1673900E-05  (-0.5168648E-08)
 number of electron     127.0000014 magnetization       1.1544714
 augmentation part       37.9338413 magnetization       0.5990922

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.046399 electrons x Angstroem
 Tr[quadrupol]      -637.243277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000357 eV
 added-field ion interaction         -0.580283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88107E-04    rms(broyden)= 0.88106E-04
  rms(prec ) = 0.13863E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1611
  5.2624  2.5288  1.9967  1.3663  1.3663  0.9300  0.7197  0.7197  0.1862  0.4986
  0.4544  0.3829  0.3125  0.3331  0.3590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.54202696
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.30272546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98255419
  PAW double counting   =     11045.49481299   -10739.27029921
  entropy T*S    EENTRO =        -0.02532463
  eigenvalues    EBANDS =      -444.52334473
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26476434 eV

  energy without entropy =      -80.23943971  energy(sigma->0) =      -80.25210203


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1138: real time      0.1139
    SETDIJ:  cpu time      2.9301: real time      2.9305
     EDDAV:  cpu time      1.9069: real time      1.9072
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3558: real time      0.3558
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      5.4255: real time      5.4264

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1304099E-05  (-0.3476920E-08)
 number of electron     127.0000014 magnetization       1.1545087
 augmentation part       37.9338427 magnetization       0.5991130

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.046530 electrons x Angstroem
 Tr[quadrupol]      -637.242408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000359 eV
 added-field ion interaction         -0.581931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38877E-04    rms(broyden)= 0.38877E-04
  rms(prec ) = 0.65280E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2247
  6.1813  2.4970  2.2446  1.4309  1.4309  0.9728  0.9728  0.6875  0.6875  0.1862
  0.5101  0.4265  0.3810  0.3124  0.3325  0.3421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.54037747
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.29088073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98251864
  PAW double counting   =     11045.49614559   -10739.27163702
  entropy T*S    EENTRO =        -0.02532561
  eigenvalues    EBANDS =      -444.53349954
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26476565 eV

  energy without entropy =      -80.23944004  energy(sigma->0) =      -80.25210284


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0902
    SETDIJ:  cpu time      2.9254: real time      2.9259
     EDDAV:  cpu time      1.9045: real time      1.9048
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9208: real time      4.9217

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.6536575E-06  (-0.1574642E-08)
 number of electron     127.0000014 magnetization       1.1545087
 augmentation part       37.9338427 magnetization       0.5991130

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.046604 electrons x Angstroem
 Tr[quadrupol]      -637.241894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000360 eV
 added-field ion interaction         -0.582855 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.53945213
  Ewald energy   TEWEN  =     28796.61956272
  -Hartree energ DENC   =    -38270.28599515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98251411
  PAW double counting   =     11045.49556345   -10739.27106437
  entropy T*S    EENTRO =        -0.02532584
  eigenvalues    EBANDS =      -444.53744619
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26476630 eV

  energy without entropy =      -80.23944046  energy(sigma->0) =      -80.25210338


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




 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 -73.7581       2 -73.7665       3 -73.7659       4 -73.7903       5 -74.1435
       6 -73.9665       7 -74.1423       8 -74.1376       9 -74.6434      10 -73.6548
      11 -73.6538      12 -73.6420      13 -75.1800      14 -39.0060
 
 
 
 E-fermi :   0.0458     XC(G=0):  -5.6261     alpha+bet : -5.6957

 val. band max:        0.0236339813   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0467990891   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0231651078
 Fermi energy:         0.0458289218

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8369      1.00000
      2      -9.1952      1.00000
      3      -7.6041      1.00000
      4      -7.0952      1.00000
      5      -6.7716      1.00000
      6      -6.6123      1.00000
      7      -6.5977      1.00000
      8      -6.4993      1.00000
      9      -6.3773      1.00000
     10      -6.3746      1.00000
     11      -6.3039      1.00000
     12      -5.9356      1.00000
     13      -5.9312      1.00000
     14      -5.8671      1.00000
     15      -5.7938      1.00000
     16      -5.7796      1.00000
     17      -5.6955      1.00000
     18      -4.6548      1.00000
     19      -4.5446      1.00000
     20      -4.1551      1.00000
     21      -4.0224      1.00000
     22      -3.9883      1.00000
     23      -3.9311      1.00000
     24      -3.7872      1.00000
     25      -3.6596      1.00000
     26      -3.6588      1.00000
     27      -3.5376      1.00000
     28      -3.3438      1.00000
     29      -3.3393      1.00000
     30      -3.2155      1.00000
     31      -3.2137      1.00000
     32      -2.9988      1.00000
     33      -2.9440      1.00000
     34      -2.8823      1.00000
     35      -2.8710      1.00000
     36      -2.4193      1.00000
     37      -2.2828      1.00000
     38      -2.2341      1.00000
     39      -1.9417      1.00000
     40      -1.5714      1.00000
     41      -1.4679      1.00000
     42      -1.4349      1.00000
     43      -1.4207      1.00000
     44      -1.3863      1.00000
     45      -1.3630      1.00000
     46      -1.3285      1.00000
     47      -0.9507      1.00000
     48      -0.7896      1.00000
     49      -0.7075      1.00000
     50      -0.6406      1.00000
     51      -0.3946      1.00000
     52      -0.3591      1.00000
     53      -0.2849      1.00000
     54      -0.2253      1.00000
     55      -0.2188      1.00000
     56      -0.1384      1.00000
     57      -0.1250      1.00000
     58       0.0168      0.79434
     59       0.0468      0.48905
     60       0.0495      0.45906
     61       0.1823      0.00006
     62       0.2398      0.00000
     63       0.2438      0.00000
     64       0.3630      0.00000
     65       0.3636      0.00000
     66       0.3640      0.00000
     67       0.4519      0.00000
     68       0.9610      0.00000
     69       1.1183      0.00000
     70       1.2504      0.00000
     71       1.5862      0.00000
     72       2.6929      0.00000
     73       2.7231      0.00000
     74       2.7550      0.00000
     75       2.7652      0.00000
     76       2.7914      0.00000
     77       2.8267      0.00000
     78       5.2775      0.00000
     79       5.6631      0.00000
     80       5.8373      0.00000
     81       5.8554      0.00000
     82       5.9217      0.00000
     83       6.0487      0.00000
     84       6.0811      0.00000
     85       6.4037      0.00000
     86       6.4670      0.00000
     87       6.7823      0.00000
     88       6.8407      0.00000
     89       7.7191      0.00000
     90       7.9937      0.00000
     91       8.5476      0.00000
     92       9.1899      0.00000
     93       9.4228      0.00000
     94       9.8481      0.00000
     95      10.1516      0.00000
     96      10.6141      0.00000
     97      10.7903      0.00000
     98      10.9248      0.00000
     99      11.0112      0.00000
    100      11.0272      0.00000
    101      11.0810      0.00000
    102      11.1453      0.00000
    103      11.2602      0.00000
    104      11.5861      0.00000
    105      11.9756      0.00000
    106      12.0622      0.00000
    107      12.1347      0.00000
    108      12.2683      0.00000
    109      12.4483      0.00000
    110      12.5100      0.00000
    111      12.5866      0.00000
    112      12.7765      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8354      1.00000
      2      -7.4368      1.00000
      3      -7.3452      1.00000
      4      -6.6272      1.00000
      5      -6.1043      1.00000
      6      -6.0360      1.00000
      7      -5.7377      1.00000
      8      -5.6745      1.00000
      9      -5.5543      1.00000
     10      -5.5448      1.00000
     11      -5.3898      1.00000
     12      -5.3562      1.00000
     13      -5.0733      1.00000
     14      -5.0363      1.00000
     15      -4.8274      1.00000
     16      -4.7367      1.00000
     17      -4.6629      1.00000
     18      -4.6448      1.00000
     19      -4.4084      1.00000
     20      -4.3132      1.00000
     21      -4.2476      1.00000
     22      -4.2017      1.00000
     23      -4.1711      1.00000
     24      -4.1284      1.00000
     25      -3.9669      1.00000
     26      -3.7260      1.00000
     27      -3.6309      1.00000
     28      -3.6047      1.00000
     29      -3.5219      1.00000
     30      -3.3960      1.00000
     31      -3.3546      1.00000
     32      -3.3264      1.00000
     33      -3.2061      1.00000
     34      -3.0765      1.00000
     35      -3.0495      1.00000
     36      -2.9947      1.00000
     37      -2.9702      1.00000
     38      -2.9397      1.00000
     39      -2.8577      1.00000
     40      -2.6791      1.00000
     41      -2.6543      1.00000
     42      -2.5575      1.00000
     43      -2.4513      1.00000
     44      -2.2038      1.00000
     45      -2.1832      1.00000
     46      -2.1030      1.00000
     47      -1.8733      1.00000
     48      -1.8614      1.00000
     49      -1.7782      1.00000
     50      -1.7572      1.00000
     51      -1.6567      1.00000
     52      -1.6112      1.00000
     53      -1.5699      1.00000
     54      -1.4859      1.00000
     55      -1.4640      1.00000
     56      -1.3174      1.00000
     57      -0.9429      1.00000
     58      -0.9036      1.00000
     59      -0.8523      1.00000
     60      -0.7607      1.00000
     61      -0.5647      1.00000
     62      -0.4913      1.00000
     63      -0.2341      1.00000
     64      -0.1549      1.00000
     65      -0.0653      0.99916
     66       0.0167      0.79474
     67       0.0917      0.09720
     68       0.4418      0.00000
     69       1.4850      0.00000
     70       2.0179      0.00000
     71       2.1035      0.00000
     72       2.1513      0.00000
     73       2.9880      0.00000
     74       2.9951      0.00000
     75       4.5284      0.00000
     76       4.6729      0.00000
     77       4.8016      0.00000
     78       5.4328      0.00000
     79       6.4143      0.00000
     80       6.8453      0.00000
     81       7.2864      0.00000
     82       7.3835      0.00000
     83       7.4621      0.00000
     84       7.6041      0.00000
     85       7.8216      0.00000
     86       7.9220      0.00000
     87       7.9677      0.00000
     88       7.9960      0.00000
     89       8.2745      0.00000
     90       8.5793      0.00000
     91       9.1926      0.00000
     92       9.4299      0.00000
     93       9.4832      0.00000
     94       9.6388      0.00000
     95       9.7121      0.00000
     96       9.8735      0.00000
     97      10.0030      0.00000
     98      10.0887      0.00000
     99      10.5142      0.00000
    100      10.6238      0.00000
    101      10.9755      0.00000
    102      11.1018      0.00000
    103      11.4432      0.00000
    104      11.5392      0.00000
    105      11.8775      0.00000
    106      12.0977      0.00000
    107      12.2509      0.00000
    108      12.5200      0.00000
    109      12.5892      0.00000
    110      12.7100      0.00000
    111      12.7796      0.00000
    112      12.8403      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8354      1.00000
      2      -7.4333      1.00000
      3      -7.3506      1.00000
      4      -6.6116      1.00000
      5      -6.0925      1.00000
      6      -6.0733      1.00000
      7      -5.7074      1.00000
      8      -5.6400      1.00000
      9      -5.5481      1.00000
     10      -5.5318      1.00000
     11      -5.3931      1.00000
     12      -5.3450      1.00000
     13      -5.0818      1.00000
     14      -5.0362      1.00000
     15      -4.9238      1.00000
     16      -4.7614      1.00000
     17      -4.6663      1.00000
     18      -4.6316      1.00000
     19      -4.4459      1.00000
     20      -4.3323      1.00000
     21      -4.2354      1.00000
     22      -4.1948      1.00000
     23      -4.1565      1.00000
     24      -4.1190      1.00000
     25      -3.8800      1.00000
     26      -3.7342      1.00000
     27      -3.6274      1.00000
     28      -3.6106      1.00000
     29      -3.5095      1.00000
     30      -3.3945      1.00000
     31      -3.3777      1.00000
     32      -3.3344      1.00000
     33      -3.2134      1.00000
     34      -3.0773      1.00000
     35      -3.0382      1.00000
     36      -3.0076      1.00000
     37      -2.9682      1.00000
     38      -2.9287      1.00000
     39      -2.8326      1.00000
     40      -2.6906      1.00000
     41      -2.6477      1.00000
     42      -2.5544      1.00000
     43      -2.5427      1.00000
     44      -2.2027      1.00000
     45      -2.1845      1.00000
     46      -2.0831      1.00000
     47      -1.8794      1.00000
     48      -1.8617      1.00000
     49      -1.7673      1.00000
     50      -1.7564      1.00000
     51      -1.6573      1.00000
     52      -1.6198      1.00000
     53      -1.5461      1.00000
     54      -1.4876      1.00000
     55      -1.4862      1.00000
     56      -1.3145      1.00000
     57      -0.9401      1.00000
     58      -0.8896      1.00000
     59      -0.8457      1.00000
     60      -0.7672      1.00000
     61      -0.5532      1.00000
     62      -0.4818      1.00000
     63      -0.2446      1.00000
     64      -0.1650      1.00000
     65      -0.0726      0.99959
     66       0.0078      0.85885
     67       0.1102      0.03442
     68       0.4588      0.00000
     69       1.4900      0.00000
     70       2.0192      0.00000
     71       2.1034      0.00000
     72       2.1558      0.00000
     73       2.9861      0.00000
     74       2.9933      0.00000
     75       4.5050      0.00000
     76       4.6994      0.00000
     77       4.7983      0.00000
     78       5.4535      0.00000
     79       6.4241      0.00000
     80       6.8411      0.00000
     81       7.2895      0.00000
     82       7.4230      0.00000
     83       7.4796      0.00000
     84       7.6059      0.00000
     85       7.8090      0.00000
     86       7.9464      0.00000
     87       7.9663      0.00000
     88       7.9733      0.00000
     89       8.2879      0.00000
     90       8.5277      0.00000
     91       9.1275      0.00000
     92       9.3954      0.00000
     93       9.5263      0.00000
     94       9.6416      0.00000
     95       9.7094      0.00000
     96       9.9017      0.00000
     97      10.0018      0.00000
     98      10.0288      0.00000
     99      10.4826      0.00000
    100      10.6306      0.00000
    101      10.9875      0.00000
    102      11.0849      0.00000
    103      11.3578      0.00000
    104      11.6102      0.00000
    105      11.9141      0.00000
    106      12.1410      0.00000
    107      12.2995      0.00000
    108      12.4941      0.00000
    109      12.6848      0.00000
    110      12.7119      0.00000
    111      12.7541      0.00000
    112      12.8284      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8356      1.00000
      2      -7.4354      1.00000
      3      -7.3436      1.00000
      4      -6.6076      1.00000
      5      -6.1081      1.00000
      6      -6.0713      1.00000
      7      -5.7208      1.00000
      8      -5.6609      1.00000
      9      -5.5527      1.00000
     10      -5.5329      1.00000
     11      -5.4020      1.00000
     12      -5.3199      1.00000
     13      -5.0751      1.00000
     14      -5.0319      1.00000
     15      -4.8710      1.00000
     16      -4.7634      1.00000
     17      -4.6700      1.00000
     18      -4.6234      1.00000
     19      -4.4362      1.00000
     20      -4.2923      1.00000
     21      -4.2542      1.00000
     22      -4.1958      1.00000
     23      -4.1503      1.00000
     24      -4.0569      1.00000
     25      -3.9635      1.00000
     26      -3.8016      1.00000
     27      -3.6200      1.00000
     28      -3.5854      1.00000
     29      -3.4962      1.00000
     30      -3.3947      1.00000
     31      -3.3666      1.00000
     32      -3.3284      1.00000
     33      -3.2030      1.00000
     34      -3.0726      1.00000
     35      -3.0475      1.00000
     36      -3.0206      1.00000
     37      -2.9693      1.00000
     38      -2.9381      1.00000
     39      -2.8251      1.00000
     40      -2.6974      1.00000
     41      -2.6716      1.00000
     42      -2.5883      1.00000
     43      -2.5507      1.00000
     44      -2.2362      1.00000
     45      -2.1940      1.00000
     46      -2.1701      1.00000
     47      -1.8768      1.00000
     48      -1.8449      1.00000
     49      -1.7799      1.00000
     50      -1.7558      1.00000
     51      -1.6511      1.00000
     52      -1.6128      1.00000
     53      -1.4885      1.00000
     54      -1.4837      1.00000
     55      -1.4429      1.00000
     56      -1.0811      1.00000
     57      -1.0640      1.00000
     58      -0.9240      1.00000
     59      -0.8717      1.00000
     60      -0.8409      1.00000
     61      -0.5290      1.00000
     62      -0.3942      1.00000
     63      -0.2392      1.00000
     64      -0.2013      1.00000
     65      -0.0711      0.99953
     66       0.0236      0.73492
     67       0.1046      0.04820
     68       0.4468      0.00000
     69       1.5295      0.00000
     70       2.0088      0.00000
     71       2.0943      0.00000
     72       2.1104      0.00000
     73       2.9564      0.00000
     74       3.0018      0.00000
     75       4.5082      0.00000
     76       4.6268      0.00000
     77       4.8022      0.00000
     78       5.4221      0.00000
     79       6.4757      0.00000
     80       6.7624      0.00000
     81       7.4033      0.00000
     82       7.4407      0.00000
     83       7.4620      0.00000
     84       7.4734      0.00000
     85       7.7604      0.00000
     86       7.9462      0.00000
     87       7.9672      0.00000
     88       7.9914      0.00000
     89       8.2880      0.00000
     90       8.6565      0.00000
     91       9.1861      0.00000
     92       9.3628      0.00000
     93       9.5431      0.00000
     94       9.7069      0.00000
     95       9.7774      0.00000
     96       9.8138      0.00000
     97       9.9811      0.00000
     98      10.2352      0.00000
     99      10.5033      0.00000
    100      10.6862      0.00000
    101      11.0431      0.00000
    102      11.1854      0.00000
    103      11.4334      0.00000
    104      11.6696      0.00000
    105      11.8883      0.00000
    106      12.0810      0.00000
    107      12.3756      0.00000
    108      12.4328      0.00000
    109      12.5913      0.00000
    110      12.6981      0.00000
    111      12.8141      0.00000
    112      12.8462      0.00000
 Fermi energy:         0.0458289218

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8233      1.00000
      2      -9.1787      1.00000
      3      -7.5969      1.00000
      4      -7.0495      1.00000
      5      -6.7310      1.00000
      6      -6.5283      1.00000
      7      -6.5072      1.00000
      8      -6.4400      1.00000
      9      -6.3442      1.00000
     10      -6.3418      1.00000
     11      -6.2681      1.00000
     12      -5.9176      1.00000
     13      -5.9137      1.00000
     14      -5.8492      1.00000
     15      -5.7368      1.00000
     16      -5.7215      1.00000
     17      -5.6377      1.00000
     18      -4.6307      1.00000
     19      -4.5240      1.00000
     20      -4.1304      1.00000
     21      -3.9718      1.00000
     22      -3.9254      1.00000
     23      -3.8633      1.00000
     24      -3.7114      1.00000
     25      -3.5364      1.00000
     26      -3.5343      1.00000
     27      -3.4754      1.00000
     28      -3.2901      1.00000
     29      -3.2835      1.00000
     30      -3.1900      1.00000
     31      -3.1877      1.00000
     32      -2.9727      1.00000
     33      -2.8757      1.00000
     34      -2.8165      1.00000
     35      -2.8119      1.00000
     36      -2.3849      1.00000
     37      -2.2592      1.00000
     38      -2.2077      1.00000
     39      -1.8718      1.00000
     40      -1.5390      1.00000
     41      -1.4206      1.00000
     42      -1.3651      1.00000
     43      -1.3493      1.00000
     44      -1.3411      1.00000
     45      -1.3062      1.00000
     46      -1.2552      1.00000
     47      -0.9070      1.00000
     48      -0.7582      1.00000
     49      -0.6779      1.00000
     50      -0.5940      1.00000
     51      -0.3256      1.00000
     52      -0.2936      1.00000
     53      -0.2300      1.00000
     54      -0.1767      1.00000
     55      -0.1684      1.00000
     56      -0.0738      0.99964
     57      -0.0588      0.99847
     58       0.1752      0.00013
     59       0.1868      0.00003
     60       0.1925      0.00002
     61       0.2321      0.00000
     62       0.2740      0.00000
     63       0.2782      0.00000
     64       0.4076      0.00000
     65       0.4438      0.00000
     66       0.4474      0.00000
     67       0.4748      0.00000
     68       0.9788      0.00000
     69       1.1257      0.00000
     70       1.2606      0.00000
     71       1.6025      0.00000
     72       2.7257      0.00000
     73       2.7665      0.00000
     74       2.7938      0.00000
     75       2.8061      0.00000
     76       2.8475      0.00000
     77       2.8685      0.00000
     78       5.2820      0.00000
     79       5.6648      0.00000
     80       5.8606      0.00000
     81       5.8846      0.00000
     82       5.9814      0.00000
     83       6.0754      0.00000
     84       6.1064      0.00000
     85       6.4445      0.00000
     86       6.4819      0.00000
     87       6.8300      0.00000
     88       6.8922      0.00000
     89       7.7507      0.00000
     90       7.9933      0.00000
     91       8.5663      0.00000
     92       9.2014      0.00000
     93       9.4354      0.00000
     94       9.8629      0.00000
     95      10.1759      0.00000
     96      10.6339      0.00000
     97      10.8067      0.00000
     98      10.9354      0.00000
     99      11.0176      0.00000
    100      11.0317      0.00000
    101      11.0864      0.00000
    102      11.1490      0.00000
    103      11.2667      0.00000
    104      11.5924      0.00000
    105      11.9793      0.00000
    106      12.0595      0.00000
    107      12.1324      0.00000
    108      12.2677      0.00000
    109      12.4474      0.00000
    110      12.5091      0.00000
    111      12.5861      0.00000
    112      12.7653      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8219      1.00000
      2      -7.4165      1.00000
      3      -7.3226      1.00000
      4      -6.6152      1.00000
      5      -6.0836      1.00000
      6      -6.0112      1.00000
      7      -5.6871      1.00000
      8      -5.6074      1.00000
      9      -5.5161      1.00000
     10      -5.4990      1.00000
     11      -5.3441      1.00000
     12      -5.3093      1.00000
     13      -4.9875      1.00000
     14      -4.9314      1.00000
     15      -4.7727      1.00000
     16      -4.6917      1.00000
     17      -4.6244      1.00000
     18      -4.6062      1.00000
     19      -4.3736      1.00000
     20      -4.2830      1.00000
     21      -4.1733      1.00000
     22      -4.1404      1.00000
     23      -4.1083      1.00000
     24      -4.0781      1.00000
     25      -3.9013      1.00000
     26      -3.6708      1.00000
     27      -3.6019      1.00000
     28      -3.5565      1.00000
     29      -3.4833      1.00000
     30      -3.3464      1.00000
     31      -3.3252      1.00000
     32      -3.2745      1.00000
     33      -3.1794      1.00000
     34      -3.0346      1.00000
     35      -3.0144      1.00000
     36      -2.9518      1.00000
     37      -2.9335      1.00000
     38      -2.9040      1.00000
     39      -2.8096      1.00000
     40      -2.6345      1.00000
     41      -2.5857      1.00000
     42      -2.4771      1.00000
     43      -2.4205      1.00000
     44      -2.1205      1.00000
     45      -2.0749      1.00000
     46      -2.0236      1.00000
     47      -1.8325      1.00000
     48      -1.8143      1.00000
     49      -1.7389      1.00000
     50      -1.7056      1.00000
     51      -1.6180      1.00000
     52      -1.5549      1.00000
     53      -1.5367      1.00000
     54      -1.4344      1.00000
     55      -1.4001      1.00000
     56      -1.2559      1.00000
     57      -0.8849      1.00000
     58      -0.8149      1.00000
     59      -0.8051      1.00000
     60      -0.7007      1.00000
     61      -0.5178      1.00000
     62      -0.4293      1.00000
     63      -0.1801      1.00000
     64      -0.0998      0.99998
     65       0.0069      0.86458
     66       0.1405      0.00370
     67       0.1862      0.00004
     68       0.4964      0.00000
     69       1.5351      0.00000
     70       2.0909      0.00000
     71       2.1684      0.00000
     72       2.2041      0.00000
     73       3.0143      0.00000
     74       3.0297      0.00000
     75       4.5505      0.00000
     76       4.7047      0.00000
     77       4.8397      0.00000
     78       5.4678      0.00000
     79       6.4239      0.00000
     80       6.8510      0.00000
     81       7.2844      0.00000
     82       7.4227      0.00000
     83       7.4963      0.00000
     84       7.6115      0.00000
     85       7.8276      0.00000
     86       7.9212      0.00000
     87       7.9828      0.00000
     88       8.0175      0.00000
     89       8.2987      0.00000
     90       8.6030      0.00000
     91       9.2014      0.00000
     92       9.4426      0.00000
     93       9.4970      0.00000
     94       9.6472      0.00000
     95       9.7263      0.00000
     96       9.8798      0.00000
     97      10.0095      0.00000
     98      10.0937      0.00000
     99      10.5218      0.00000
    100      10.6299      0.00000
    101      10.9736      0.00000
    102      11.1002      0.00000
    103      11.4522      0.00000
    104      11.5478      0.00000
    105      11.8861      0.00000
    106      12.1148      0.00000
    107      12.2674      0.00000
    108      12.5297      0.00000
    109      12.5985      0.00000
    110      12.7178      0.00000
    111      12.7959      0.00000
    112      12.8540      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8219      1.00000
      2      -7.4133      1.00000
      3      -7.3282      1.00000
      4      -6.5998      1.00000
      5      -6.0720      1.00000
      6      -6.0473      1.00000
      7      -5.6535      1.00000
      8      -5.5788      1.00000
      9      -5.5099      1.00000
     10      -5.4865      1.00000
     11      -5.3478      1.00000
     12      -5.2984      1.00000
     13      -5.0005      1.00000
     14      -4.9299      1.00000
     15      -4.8657      1.00000
     16      -4.7186      1.00000
     17      -4.6285      1.00000
     18      -4.5932      1.00000
     19      -4.3918      1.00000
     20      -4.3034      1.00000
     21      -4.1615      1.00000
     22      -4.1367      1.00000
     23      -4.1247      1.00000
     24      -4.0360      1.00000
     25      -3.8193      1.00000
     26      -3.6874      1.00000
     27      -3.6031      1.00000
     28      -3.5578      1.00000
     29      -3.4712      1.00000
     30      -3.3489      1.00000
     31      -3.3400      1.00000
     32      -3.2797      1.00000
     33      -3.1866      1.00000
     34      -3.0357      1.00000
     35      -3.0030      1.00000
     36      -2.9657      1.00000
     37      -2.9311      1.00000
     38      -2.8922      1.00000
     39      -2.7832      1.00000
     40      -2.6451      1.00000
     41      -2.5858      1.00000
     42      -2.5103      1.00000
     43      -2.4746      1.00000
     44      -2.1126      1.00000
     45      -2.0723      1.00000
     46      -2.0097      1.00000
     47      -1.8342      1.00000
     48      -1.8161      1.00000
     49      -1.7404      1.00000
     50      -1.6931      1.00000
     51      -1.6194      1.00000
     52      -1.5652      1.00000
     53      -1.5115      1.00000
     54      -1.4374      1.00000
     55      -1.4197      1.00000
     56      -1.2529      1.00000
     57      -0.8824      1.00000
     58      -0.8013      1.00000
     59      -0.7980      1.00000
     60      -0.7077      1.00000
     61      -0.5055      1.00000
     62      -0.4196      1.00000
     63      -0.1931      1.00000
     64      -0.1077      0.99999
     65      -0.0024      0.91395
     66       0.1342      0.00621
     67       0.1985      0.00001
     68       0.5142      0.00000
     69       1.5411      0.00000
     70       2.0922      0.00000
     71       2.1649      0.00000
     72       2.2095      0.00000
     73       3.0090      0.00000
     74       3.0305      0.00000
     75       4.5285      0.00000
     76       4.7319      0.00000
     77       4.8350      0.00000
     78       5.4861      0.00000
     79       6.4363      0.00000
     80       6.8455      0.00000
     81       7.2903      0.00000
     82       7.4608      0.00000
     83       7.5140      0.00000
     84       7.6111      0.00000
     85       7.8151      0.00000
     86       7.9479      0.00000
     87       7.9806      0.00000
     88       7.9934      0.00000
     89       8.3123      0.00000
     90       8.5508      0.00000
     91       9.1406      0.00000
     92       9.4077      0.00000
     93       9.5388      0.00000
     94       9.6530      0.00000
     95       9.7198      0.00000
     96       9.9067      0.00000
     97      10.0100      0.00000
     98      10.0325      0.00000
     99      10.4896      0.00000
    100      10.6382      0.00000
    101      10.9900      0.00000
    102      11.0795      0.00000
    103      11.3614      0.00000
    104      11.6198      0.00000
    105      11.9284      0.00000
    106      12.1587      0.00000
    107      12.3113      0.00000
    108      12.5045      0.00000
    109      12.6927      0.00000
    110      12.7214      0.00000
    111      12.7662      0.00000
    112      12.8471      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8221      1.00000
      2      -7.4154      1.00000
      3      -7.3215      1.00000
      4      -6.5954      1.00000
      5      -6.0895      1.00000
      6      -6.0459      1.00000
      7      -5.6703      1.00000
      8      -5.5980      1.00000
      9      -5.5121      1.00000
     10      -5.4892      1.00000
     11      -5.3569      1.00000
     12      -5.2729      1.00000
     13      -4.9883      1.00000
     14      -4.9264      1.00000
     15      -4.8154      1.00000
     16      -4.7212      1.00000
     17      -4.6295      1.00000
     18      -4.5853      1.00000
     19      -4.3937      1.00000
     20      -4.2420      1.00000
     21      -4.1930      1.00000
     22      -4.1310      1.00000
     23      -4.1115      1.00000
     24      -3.9888      1.00000
     25      -3.9127      1.00000
     26      -3.7447      1.00000
     27      -3.5910      1.00000
     28      -3.5316      1.00000
     29      -3.4626      1.00000
     30      -3.3424      1.00000
     31      -3.3380      1.00000
     32      -3.2745      1.00000
     33      -3.1767      1.00000
     34      -3.0297      1.00000
     35      -3.0086      1.00000
     36      -2.9783      1.00000
     37      -2.9321      1.00000
     38      -2.9027      1.00000
     39      -2.7759      1.00000
     40      -2.6620      1.00000
     41      -2.6238      1.00000
     42      -2.5373      1.00000
     43      -2.4709      1.00000
     44      -2.1775      1.00000
     45      -2.0907      1.00000
     46      -2.0445      1.00000
     47      -1.8241      1.00000
     48      -1.8109      1.00000
     49      -1.7311      1.00000
     50      -1.7105      1.00000
     51      -1.6143      1.00000
     52      -1.5563      1.00000
     53      -1.4322      1.00000
     54      -1.4287      1.00000
     55      -1.4025      1.00000
     56      -1.0175      1.00000
     57      -1.0025      1.00000
     58      -0.8590      1.00000
     59      -0.7927      1.00000
     60      -0.7910      1.00000
     61      -0.4758      1.00000
     62      -0.3448      1.00000
     63      -0.1847      1.00000
     64      -0.1420      1.00000
     65       0.0003      0.90087
     66       0.1421      0.00325
     67       0.1957      0.00001
     68       0.5016      0.00000
     69       1.5791      0.00000
     70       2.0692      0.00000
     71       2.1571      0.00000
     72       2.1722      0.00000
     73       2.9781      0.00000
     74       3.0395      0.00000
     75       4.5359      0.00000
     76       4.6504      0.00000
     77       4.8405      0.00000
     78       5.4580      0.00000
     79       6.4874      0.00000
     80       6.7687      0.00000
     81       7.4178      0.00000
     82       7.4503      0.00000
     83       7.4821      0.00000
     84       7.5041      0.00000
     85       7.7651      0.00000
     86       7.9459      0.00000
     87       7.9847      0.00000
     88       8.0155      0.00000
     89       8.3120      0.00000
     90       8.6821      0.00000
     91       9.1913      0.00000
     92       9.3769      0.00000
     93       9.5599      0.00000
     94       9.7176      0.00000
     95       9.7898      0.00000
     96       9.8150      0.00000
     97       9.9881      0.00000
     98      10.2406      0.00000
     99      10.5096      0.00000
    100      10.6946      0.00000
    101      11.0377      0.00000
    102      11.1822      0.00000
    103      11.4438      0.00000
    104      11.6806      0.00000
    105      11.8989      0.00000
    106      12.0975      0.00000
    107      12.3893      0.00000
    108      12.4411      0.00000
    109      12.6048      0.00000
    110      12.7051      0.00000
    111      12.8269      0.00000
    112      12.8642      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
 -6.701   0.004  -0.003  -0.007  -0.001  -6.798   0.004  -0.003
  0.004  -6.525   0.003  -0.002  -0.012   0.004  -6.627   0.003
 -0.003   0.003  -6.510   0.006  -0.003  -0.003   0.003  -6.612
 -0.007  -0.002   0.006  -6.526   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.700  -0.001  -0.012  -0.003
 -6.798   0.004  -0.003  -0.007  -0.001  -6.879   0.004  -0.003
  0.004  -6.627   0.003  -0.002  -0.012   0.004  -6.712   0.003
 -0.003   0.003  -6.612   0.006  -0.003  -0.003   0.003  -6.699
 -0.007  -0.002   0.006  -6.627   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.797  -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
 -6.682   0.005   0.001  -0.005   0.001  -6.779   0.005   0.001
  0.005  -6.510   0.003  -0.000  -0.012   0.005  -6.612   0.003
  0.001   0.003  -6.487   0.005   0.000   0.001   0.003  -6.590
 -0.005  -0.000   0.005  -6.508   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.683   0.001  -0.012   0.000
 -6.779   0.005   0.001  -0.005   0.001  -6.860   0.005   0.001
  0.005  -6.612   0.003  -0.000  -0.012   0.005  -6.698   0.003
  0.001   0.003  -6.590   0.005   0.000   0.001   0.003  -6.677
 -0.005  -0.000   0.005  -6.610   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.780   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  -0.184  -0.006  -1.717  -0.011   0.043   0.007   0.004  -0.007   0.001   0.001  -0.000  -0.057   0.000
  0.016   4.615   0.070  -0.056  -0.213  -0.008  -2.683  -0.044   0.037   0.041   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.472   0.125  -0.035   0.046  -0.045  -2.927  -0.081   0.024   1.043  -0.175   0.003  -0.382  -0.001   0.000
 -0.184  -0.056   0.125   4.574   0.011   0.022   0.037  -0.079  -2.655  -0.005   0.050  -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   0.022   0.004   2.475   0.006  -0.031   0.107  -0.003   0.004  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.683  -0.045   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  -2.927  -0.079   0.023  -0.031   0.029   3.162   0.052  -0.016  -0.833   0.083  -0.002   0.419   0.000   0.000
  0.007   0.037  -0.081  -2.655  -0.008   0.107  -0.025   0.052   2.618   0.004  -0.027   0.008   0.000   0.005   0.266   0.000
  0.004   0.041   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   1.043   0.050  -0.001   0.004  -0.015  -0.833  -0.027   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  -0.382  -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   0.121   0.031   0.064  -0.120  -0.016  -0.074  -0.018  -0.043   0.016  -0.004  -0.002  -0.005  -0.003   0.000
  0.027   0.066   0.005   0.036   0.008  -0.018  -0.036  -0.003  -0.023  -0.005  -0.002  -0.001   0.001   0.001  -0.001   0.000
  0.121   0.005   0.192  -0.007   0.082  -0.082  -0.003  -0.112   0.005  -0.055   0.022   0.000  -0.003  -0.010  -0.004   0.000
  0.031   0.036  -0.007   0.095   0.025  -0.020  -0.023   0.005  -0.055  -0.017  -0.005  -0.001  -0.001   0.003   0.001  -0.000
  0.064   0.008   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  -0.082  -0.020  -0.043   0.070   0.011   0.049   0.011   0.029  -0.009   0.002   0.001   0.003   0.002  -0.000
 -0.016  -0.036  -0.003  -0.023  -0.005   0.011   0.016   0.002   0.014   0.002   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.112   0.005  -0.050   0.049   0.002   0.060  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.018  -0.023   0.005  -0.055  -0.015   0.011   0.014  -0.003   0.028   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   0.002   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  -0.001   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  -0.003  -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)         0.155        -0.153
    CHARGE:  cpu time      0.4252: real time      0.4253
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7221: real time      2.7222
    STRESS:  cpu time      4.4617: real time      4.4620
    FORCOR:  cpu time      0.0724: real time      0.0724
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1331: real time      0.1331
    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   35545.50571 35464.31967-42213.21945    -0.01300    -0.24121    23.62489
  Hartree 37544.48862 37529.25034-36803.46239     0.12580     0.04333     3.52477
  E(xc)    -562.78042  -563.15635  -568.83871     0.00287    -0.01008     0.11351
  Local  -75302.23101-75230.40958 76685.51680    -0.30164    -0.05209   -20.69876
  n-local    19.17190    19.43346    18.97706     0.04299    -0.00191    -0.25333
  augment   623.10934   624.80232   665.94393    -0.06457     0.08932    -0.46609
  Kinetic  1842.65656  1865.86040  1953.40713     0.21373     0.20710    -5.78152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.95662   -18.77708     9.44705     0.00618     0.03445     0.06347
  in kB     -55.59369   -55.06714    27.70515     0.01814     0.10104     0.18613
  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
 -----------------------------------------------------------------------------------------------
   0.646E-01 0.224E-01 0.187E+04   -.104E+00 -.419E-01 -.187E+04   0.260E-01 0.156E-01 -.117E+01   0.251E-04 -.451E-04 0.140E-02
   -.482E-01 -.170E-01 0.187E+04   0.103E+00 -.362E-01 -.187E+04   -.309E-01 0.334E-01 -.118E+01   -.245E-04 -.101E-04 0.138E-02
   -.284E-01 -.461E-01 0.187E+04   0.467E-02 0.989E-01 -.187E+04   0.152E-01 -.326E-01 -.125E+01   0.309E-04 0.115E-04 0.140E-02
   0.479E-01 0.746E-02 0.187E+04   -.568E-02 -.201E-01 -.187E+04   -.210E-01 0.907E-02 -.232E+01   -.292E-04 0.418E-04 0.140E-02
   0.418E+00 0.170E+01 0.116E+03   -.430E+00 -.209E+01 -.116E+03   -.141E-02 0.391E+00 0.925E+00   0.367E-04 0.471E-06 0.259E-02
   -.656E-01 -.439E+00 0.117E+03   0.822E-01 0.420E+00 -.117E+03   -.187E-01 0.355E-01 0.998E+00   -.351E-04 -.199E-04 0.262E-02
   -.166E+01 -.876E+00 0.117E+03   0.198E+01 0.109E+01 -.116E+03   -.329E+00 -.225E+00 0.797E+00   -.130E-04 -.116E-04 0.262E-02
   0.203E+01 -.577E+00 0.117E+03   -.232E+01 0.750E+00 -.116E+03   0.276E+00 -.188E+00 0.904E+00   0.124E-04 0.315E-04 0.258E-02
   -.307E+00 0.531E+00 -.149E+04   0.474E+00 -.522E+00 0.149E+04   -.179E+00 -.208E-02 -.211E+01   0.264E-04 -.562E-04 0.177E-02
   -.179E+01 -.146E+01 -.160E+04   0.165E+01 0.138E+01 0.160E+04   0.154E+00 0.841E-01 0.654E+00   -.305E-04 -.367E-05 0.167E-02
   -.154E+01 0.951E-01 -.160E+04   0.143E+01 -.769E-01 0.160E+04   0.105E+00 -.687E-02 0.103E+01   0.164E-04 0.972E-05 0.169E-02
   0.131E+01 0.139E+01 -.161E+04   -.128E+01 -.128E+01 0.161E+04   -.345E-01 -.116E+00 0.102E+01   -.172E-04 0.475E-04 0.166E-02
   0.478E+02 -.108E+01 -.139E+04   -.870E+02 0.186E+01 0.140E+04   0.390E+02 -.783E+00 -.116E+02   -.616E-04 0.778E-04 0.572E-04
   -.774E+02 0.139E+01 -.247E+03   0.854E+02 -.154E+01 0.250E+03   -.779E+01 0.142E+00 -.269E+01   -.129E-04 0.514E-05 -.460E-04
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.643E+00 0.160E+02   -.142E-13 -.822E-14 -.625E-12   0.312E+02 -.643E+00 -.160E+02   -.759E-04 0.789E-04 0.228E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013000     -0.003966     -0.945633
      4.15779      0.80017      8.00000         0.023586     -0.019945     -0.928753
      2.77186      3.20067      8.00000        -0.008492      0.020215     -0.994081
      5.54372      3.20067      8.00000         0.021218     -0.003568     -1.574770
      5.54372      1.60033     10.26321        -0.012996      0.004623      1.161116
      2.77186      1.60033     10.26321        -0.002062      0.016666      0.990261
      6.92965      4.00083     10.26321        -0.002574     -0.008379      1.153790
      4.15779      4.00083     10.26321        -0.013017     -0.014286      1.122679
      5.52556      0.00477     12.73225        -0.012255      0.006678      0.216393
      2.75218      0.00320     12.66015         0.013423      0.000460      0.008852
      6.90987      2.40635     12.66346        -0.004507      0.011316      0.011600
      4.14121      2.40687     12.66676        -0.006837     -0.008984      0.011127
      5.45011      0.01267     14.73377        -0.193491      0.004228     -0.315227
      3.60744      4.79663     15.02923         0.211006     -0.005057      0.082646
 -----------------------------------------------------------------------------------
    total drift:                               -0.000069     -0.000004      0.000450


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26476630 eV

  energy  without entropy=      -80.23944046  energy(sigma->0) =      -80.25210338
 d Force =-0.2234247E-02[-0.466E-02, 0.196E-03]  d Energy =-0.2254973E-02 0.207E-04
 d Force = 0.2101575E+02[ 0.210E+02, 0.210E+02]  d Ewald  = 0.2101564E+02 0.104E-03
 


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


    POTLOK:  cpu time      3.0637: real time      3.0641


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


 Finite differences progress:
  Degree of freedom:   3/  6
  Displacement:        1/  2
  Total:               5/ 12
      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2976: real time      0.2976
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3323: real time      0.3324
     LOOP+:  cpu time    115.5113: real time    115.5328


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.0897: real time      0.0897
    SETDIJ:  cpu time      2.9299: real time      2.9308
     EDDAV:  cpu time      2.2353: real time      2.2355
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3526: real time      0.3526
    MIXING:  cpu time      0.0915: real time      0.0916
    --------------------------------------------
      LOOP:  cpu time      5.6997: real time      5.7010

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3927178E-02  (-0.4713269E+00)
 number of electron     127.0000015 magnetization       1.1535451
 augmentation part       37.9399768 magnetization       0.6035701

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.046649 electrons x Angstroem
 Tr[quadrupol]      -637.241543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000360 eV
 added-field ion interaction         -0.580636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81614E-01    rms(broyden)= 0.81395E-01
  rms(prec ) = 0.82468E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.54167055
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38311.93553666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01299145
  PAW double counting   =     11045.49425015   -10739.26975678
  entropy T*S    EENTRO =        -0.02558483
  eigenvalues    EBANDS =      -444.97791209
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26083847 eV

  energy without entropy =      -80.23525364  energy(sigma->0) =      -80.24804606


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




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


    POTLOK:  cpu time      0.0908: real time      0.0908
    SETDIJ:  cpu time      2.9252: real time      2.9255
     EDDAV:  cpu time      2.3905: real time      2.3910
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3433: real time      0.3433
    MIXING:  cpu time      0.0930: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time      5.8435: real time      5.8444

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.4586549E-02  (-0.5915672E-02)
 number of electron     127.0000015 magnetization       1.1508403
 augmentation part       37.9332637 magnetization       0.6070802

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036931 electrons x Angstroem
 Tr[quadrupol]      -637.288945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000226 eV
 added-field ion interaction         -0.459674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61351E-01    rms(broyden)= 0.61339E-01
  rms(prec ) = 0.64965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9614
  0.9614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66276656
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38313.30386408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01305085
  PAW double counting   =     11053.16405697   -10746.95490207
  entropy T*S    EENTRO =        -0.02561540
  eigenvalues    EBANDS =      -443.71995759
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26542502 eV

  energy without entropy =      -80.23980962  energy(sigma->0) =      -80.25261732


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1021
    SETDIJ:  cpu time      2.9235: real time      2.9239
     EDDAV:  cpu time      2.3634: real time      2.3638
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3597: real time      0.3597
    MIXING:  cpu time      0.0938: real time      0.0939
    --------------------------------------------
      LOOP:  cpu time      5.8431: real time      5.8442

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.8189815E-02  (-0.1532800E-02)
 number of electron     127.0000015 magnetization       1.1508670
 augmentation part       37.9308682 magnetization       0.5821775

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.059905 electrons x Angstroem
 Tr[quadrupol]      -637.283199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000594 eV
 added-field ion interaction         -0.745630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73269E-01    rms(broyden)= 0.73267E-01
  rms(prec ) = 0.10534E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9631
  1.6294  0.2969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.37644265
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38313.55559910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02063056
  PAW double counting   =     11055.00604041   -10748.81697023
  entropy T*S    EENTRO =        -0.02474834
  eigenvalues    EBANDS =      -443.17845052
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.27361483 eV

  energy without entropy =      -80.24886650  energy(sigma->0) =      -80.26124067


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.9220: real time      2.9226
     EDDAV:  cpu time      2.3848: real time      2.3850
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3429: real time      0.3430
    MIXING:  cpu time      0.0943: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      5.8544: real time      5.8555

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.6144637E-02  (-0.2063733E-02)
 number of electron     127.0000015 magnetization       1.1508860
 augmentation part       37.9365296 magnetization       0.6010371

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.030403 electrons x Angstroem
 Tr[quadrupol]      -637.303885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000153 eV
 added-field ion interaction         -0.378428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54380E-01    rms(broyden)= 0.54379E-01
  rms(prec ) = 0.69469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8826
  2.0927  0.3526  0.2026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.74408535
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38313.74745375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01917361
  PAW double counting   =     11056.78126762   -10750.61328400
  entropy T*S    EENTRO =        -0.02626387
  eigenvalues    EBANDS =      -443.32403490
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26747020 eV

  energy without entropy =      -80.24120633  energy(sigma->0) =      -80.25433826


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1023
    SETDIJ:  cpu time      2.9239: real time      2.9242
     EDDAV:  cpu time      2.3356: real time      2.3359
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3409: real time      0.3409
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      5.7990: real time      5.7997

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3004973E-02  (-0.3413173E-03)
 number of electron     127.0000015 magnetization       1.1491796
 augmentation part       37.9310081 magnetization       0.6075232

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039804 electrons x Angstroem
 Tr[quadrupol]      -637.328957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000262 eV
 added-field ion interaction         -0.495441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20870E-01    rms(broyden)= 0.20869E-01
  rms(prec ) = 0.22044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8712
  2.1575  0.8180  0.3235  0.1859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62696302
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.51728526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01750226
  PAW double counting   =     11057.87280491   -10751.71128376
  entropy T*S    EENTRO =        -0.02503059
  eigenvalues    EBANDS =      -442.42717553
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26446522 eV

  energy without entropy =      -80.23943463  energy(sigma->0) =      -80.25194993


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1001
    SETDIJ:  cpu time      2.9232: real time      2.9237
     EDDAV:  cpu time      2.3380: real time      2.3389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3415: real time      0.3415
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      5.8000: real time      5.8015

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1480195E-03  (-0.3831451E-04)
 number of electron     127.0000015 magnetization       1.1490090
 augmentation part       37.9320368 magnetization       0.5964587

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038091 electrons x Angstroem
 Tr[quadrupol]      -637.329253

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000240 eV
 added-field ion interaction         -0.474119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87891E-02    rms(broyden)= 0.87890E-02
  rms(prec ) = 0.92926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.2409  0.8971  0.1857  0.3556  0.3556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64830720
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.46389055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01697034
  PAW double counting   =     11057.54828526   -10751.38923143
  entropy T*S    EENTRO =        -0.02565807
  eigenvalues    EBANDS =      -442.49813970
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26431720 eV

  energy without entropy =      -80.23865914  energy(sigma->0) =      -80.25148817


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




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


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.9246: real time      2.9249
     EDDAV:  cpu time      2.3861: real time      2.3864
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3416: real time      0.3416
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      5.8522: real time      5.8530

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2391364E-04  (-0.8207001E-05)
 number of electron     127.0000015 magnetization       1.1482190
 augmentation part       37.9324151 magnetization       0.6003295

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038059 electrons x Angstroem
 Tr[quadrupol]      -637.331317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000240 eV
 added-field ion interaction         -0.473720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38645E-02    rms(broyden)= 0.38645E-02
  rms(prec ) = 0.40652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.3372  0.9539  0.6909  0.1853  0.3781  0.3213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64870626
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.51190007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01751929
  PAW double counting   =     11057.50480818   -10751.34765123
  entropy T*S    EENTRO =        -0.02536063
  eigenvalues    EBANDS =      -442.44945482
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26429329 eV

  energy without entropy =      -80.23893267  energy(sigma->0) =      -80.25161298


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1004
    SETDIJ:  cpu time      2.9273: real time      2.9277
     EDDAV:  cpu time      2.3680: real time      2.3685
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3409: real time      0.3409
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      5.8362: real time      5.8371

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2629014E-05  (-0.1591181E-05)
 number of electron     127.0000015 magnetization       1.1470352
 augmentation part       37.9327099 magnetization       0.5974543

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037720 electrons x Angstroem
 Tr[quadrupol]      -637.333805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000236 eV
 added-field ion interaction         -0.469498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20339E-02    rms(broyden)= 0.20339E-02
  rms(prec ) = 0.21878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9056
  2.3879  1.5063  1.0391  0.5224  0.1854  0.3913  0.3066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65293340
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.57071357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01836974
  PAW double counting   =     11057.48104096   -10751.32531158
  entropy T*S    EENTRO =        -0.02548401
  eigenvalues    EBANDS =      -442.39417060
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26429592 eV

  energy without entropy =      -80.23881191  energy(sigma->0) =      -80.25155392


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.9260: real time      2.9264
     EDDAV:  cpu time      2.3754: real time      2.3758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3403: real time      0.3404
    MIXING:  cpu time      0.1004: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time      5.8436: real time      5.8445

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2361108E-04  (-0.1258652E-05)
 number of electron     127.0000015 magnetization       1.1466124
 augmentation part       37.9329044 magnetization       0.5974739

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036639 electrons x Angstroem
 Tr[quadrupol]      -637.339555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000222 eV
 added-field ion interaction         -0.456044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17120E-02    rms(broyden)= 0.17119E-02
  rms(prec ) = 0.21182E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8971
  2.4888  1.8017  1.0310  0.5716  0.1855  0.4302  0.3595  0.3087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66640033
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.70213571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01970194
  PAW double counting   =     11057.43097502   -10751.27571483
  entropy T*S    EENTRO =        -0.02547535
  eigenvalues    EBANDS =      -442.27711067
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26431953 eV

  energy without entropy =      -80.23884418  energy(sigma->0) =      -80.25158186


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.9360: real time      2.9364
     EDDAV:  cpu time      2.3481: real time      2.3484
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3463: real time      0.3465
    MIXING:  cpu time      0.1022: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time      5.8331: real time      5.8342

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.8903713E-05  (-0.4417563E-06)
 number of electron     127.0000015 magnetization       1.1462484
 augmentation part       37.9328232 magnetization       0.5970939

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036313 electrons x Angstroem
 Tr[quadrupol]      -637.342171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000218 eV
 added-field ion interaction         -0.451983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91960E-03    rms(broyden)= 0.91958E-03
  rms(prec ) = 0.13374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8951
  2.5821  1.8210  0.9547  0.9547  0.5246  0.1854  0.3995  0.3093  0.3251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67046522
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.76297395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01993866
  PAW double counting   =     11057.43388702   -10751.27853499
  entropy T*S    EENTRO =        -0.02547420
  eigenvalues    EBANDS =      -442.22067593
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26432843 eV

  energy without entropy =      -80.23885423  energy(sigma->0) =      -80.25159133


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9295: real time      2.9301
     EDDAV:  cpu time      1.9196: real time      1.9204
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3576: real time      0.3576
    MIXING:  cpu time      0.1038: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time      5.4116: real time      5.4131

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.9801341E-05  (-0.7133575E-07)
 number of electron     127.0000015 magnetization       1.1457714
 augmentation part       37.9327318 magnetization       0.5967186

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036016 electrons x Angstroem
 Tr[quadrupol]      -637.344709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000215 eV
 added-field ion interaction         -0.448291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49151E-03    rms(broyden)= 0.49149E-03
  rms(prec ) = 0.83243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9083
  2.5812  1.8897  1.1211  1.1211  0.6349  0.1854  0.5224  0.3915  0.3065  0.3293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67416077
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.82119941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02010119
  PAW double counting   =     11057.43781636   -10751.28233094
  entropy T*S    EENTRO =        -0.02546570
  eigenvalues    EBANDS =      -442.16646024
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26433824 eV

  energy without entropy =      -80.23887254  energy(sigma->0) =      -80.25160539


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1022
    SETDIJ:  cpu time      2.9250: real time      2.9256
     EDDAV:  cpu time      1.9402: real time      1.9405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3414: real time      0.3415
    MIXING:  cpu time      0.1153: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time      5.4249: real time      5.4260

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1359911E-04  (-0.3640667E-07)
 number of electron     127.0000015 magnetization       1.1450303
 augmentation part       37.9327238 magnetization       0.5960400

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035574 electrons x Angstroem
 Tr[quadrupol]      -637.347714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000210 eV
 added-field ion interaction         -0.442788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33425E-03    rms(broyden)= 0.33425E-03
  rms(prec ) = 0.56768E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9239
  2.5994  2.0361  1.2296  1.2296  0.7546  0.1854  0.5503  0.5503  0.3892  0.3065
  0.3322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67966938
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.88601407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02045778
  PAW double counting   =     11057.42571513   -10751.27015882
  entropy T*S    EENTRO =        -0.02546298
  eigenvalues    EBANDS =      -442.10759799
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26435184 eV

  energy without entropy =      -80.23888886  energy(sigma->0) =      -80.25162035


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      2.9256: real time      2.9260
     EDDAV:  cpu time      2.0337: real time      2.0339
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3420
    MIXING:  cpu time      0.1171: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      5.5307: real time      5.5315

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1824969E-04  (-0.6551697E-07)
 number of electron     127.0000015 magnetization       1.1444124
 augmentation part       37.9327062 magnetization       0.5954779

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034774 electrons x Angstroem
 Tr[quadrupol]      -637.352569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000200 eV
 added-field ion interaction         -0.432829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38614E-03    rms(broyden)= 0.38613E-03
  rms(prec ) = 0.60522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9743
  2.7532  2.4162  1.3766  1.3766  0.9247  0.6726  0.1854  0.5295  0.3065  0.3330
  0.3820  0.4357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.68963750
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38314.98528076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02089836
  PAW double counting   =     11057.41169885   -10751.25609503
  entropy T*S    EENTRO =        -0.02546169
  eigenvalues    EBANDS =      -442.01880706
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26437008 eV

  energy without entropy =      -80.23890839  energy(sigma->0) =      -80.25163924


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1130
    SETDIJ:  cpu time      2.9289: real time      2.9293
     EDDAV:  cpu time      1.9262: real time      1.9265
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3473: real time      0.3473
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      5.4357: real time      5.4366

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1147648E-04  (-0.3636678E-07)
 number of electron     127.0000015 magnetization       1.1439493
 augmentation part       37.9326901 magnetization       0.5951068

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034089 electrons x Angstroem
 Tr[quadrupol]      -637.356712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000192 eV
 added-field ion interaction         -0.424302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36353E-03    rms(broyden)= 0.36352E-03
  rms(prec ) = 0.57532E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0314
  3.4711  2.5434  1.4394  1.3709  0.9384  0.9384  0.1854  0.5571  0.5571  0.3066
  0.3307  0.3879  0.3823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69817190
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.06551308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02118892
  PAW double counting   =     11057.39924304   -10751.24360229
  entropy T*S    EENTRO =        -0.02546105
  eigenvalues    EBANDS =      -441.94744872
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26438156 eV

  energy without entropy =      -80.23892051  energy(sigma->0) =      -80.25165103


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1235: real time      0.1236
    SETDIJ:  cpu time      2.9358: real time      2.9363
     EDDAV:  cpu time      1.9157: real time      1.9160
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3657: real time      0.3657
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      5.4642: real time      5.4651

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.7000170E-05  (-0.2270333E-07)
 number of electron     127.0000015 magnetization       1.1435856
 augmentation part       37.9326853 magnetization       0.5948133

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033585 electrons x Angstroem
 Tr[quadrupol]      -637.359872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000187 eV
 added-field ion interaction         -0.418023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25181E-03    rms(broyden)= 0.25180E-03
  rms(prec ) = 0.39543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1434
  4.9712  2.5404  1.7405  1.2931  1.2931  0.9141  0.1854  0.6270  0.5511  0.5029
  0.3065  0.3884  0.3308  0.3628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70445714
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.12124015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02137259
  PAW double counting   =     11057.38801824   -10751.23238039
  entropy T*S    EENTRO =        -0.02545695
  eigenvalues    EBANDS =      -441.89819877
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26438856 eV

  energy without entropy =      -80.23893161  energy(sigma->0) =      -80.25166009


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1178: real time      0.1179
    SETDIJ:  cpu time      2.9329: real time      2.9333
     EDDAV:  cpu time      1.9121: real time      1.9126
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3417: real time      0.3418
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      5.4290: real time      5.4299

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4954345E-05  (-0.1352006E-07)
 number of electron     127.0000015 magnetization       1.1434300
 augmentation part       37.9326872 magnetization       0.5946562

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033183 electrons x Angstroem
 Tr[quadrupol]      -637.362390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000182 eV
 added-field ion interaction         -0.413029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13768E-03    rms(broyden)= 0.13768E-03
  rms(prec ) = 0.21835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1912
  5.7982  2.5305  1.9537  1.3519  1.3519  0.8518  0.8518  0.6467  0.1854  0.5251
  0.4427  0.3066  0.3863  0.3308  0.3539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70945563
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.16159147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02151160
  PAW double counting   =     11057.38033989   -10751.22472914
  entropy T*S    EENTRO =        -0.02545471
  eigenvalues    EBANDS =      -441.86296505
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26439352 eV

  energy without entropy =      -80.23893881  energy(sigma->0) =      -80.25166616


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.9289: real time      2.9299
     EDDAV:  cpu time      1.8968: real time      1.8970
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3531: real time      0.3532
    MIXING:  cpu time      0.1158: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time      5.4068: real time      5.4083

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3331908E-05  (-0.4631498E-08)
 number of electron     127.0000015 magnetization       1.1433208
 augmentation part       37.9326839 magnetization       0.5945709

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032985 electrons x Angstroem
 Tr[quadrupol]      -637.363627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000180 eV
 added-field ion interaction         -0.410555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86811E-04    rms(broyden)= 0.86810E-04
  rms(prec ) = 0.13838E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2569
  6.6281  2.5770  2.2801  1.4695  1.4695  0.9624  0.9624  0.6236  0.6236  0.1854
  0.5214  0.4371  0.3866  0.3065  0.3308  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71193107
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.17582698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02155077
  PAW double counting   =     11057.38028738   -10751.22468613
  entropy T*S    EENTRO =        -0.02545492
  eigenvalues    EBANDS =      -441.85123777
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26439685 eV

  energy without entropy =      -80.23894193  energy(sigma->0) =      -80.25166939


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0905
    SETDIJ:  cpu time      2.9287: real time      2.9293
     EDDAV:  cpu time      1.8290: real time      1.8293
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3535: real time      0.3536
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      5.3206: real time      5.3216

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2914232E-05  (-0.2246336E-08)
 number of electron     127.0000015 magnetization       1.1432621
 augmentation part       37.9326805 magnetization       0.5945134

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032838 electrons x Angstroem
 Tr[quadrupol]      -637.364577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000179 eV
 added-field ion interaction         -0.408725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53427E-04    rms(broyden)= 0.53427E-04
  rms(prec ) = 0.84169E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2618
  7.0075  2.5854  2.4536  1.4876  1.4876  0.9901  0.9901  0.7045  0.7045  0.1854
  0.5294  0.5294  0.4249  0.3880  0.3065  0.3311  0.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71376306
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.18317817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02154631
  PAW double counting   =     11057.38167981   -10751.22606332
  entropy T*S    EENTRO =        -0.02545474
  eigenvalues    EBANDS =      -441.84573245
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26439976 eV

  energy without entropy =      -80.23894502  energy(sigma->0) =      -80.25167239


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0901
    SETDIJ:  cpu time      2.9266: real time      2.9270
     EDDAV:  cpu time      1.8521: real time      1.8524
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3537: real time      0.3537
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      5.3440: real time      5.3449

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1981280E-05  (-0.1486076E-08)
 number of electron     127.0000015 magnetization       1.1432093
 augmentation part       37.9326799 magnetization       0.5944607

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032764 electrons x Angstroem
 Tr[quadrupol]      -637.365153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000178 eV
 added-field ion interaction         -0.407815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32950E-04    rms(broyden)= 0.32949E-04
  rms(prec ) = 0.48685E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2892
  7.2881  2.7431  2.6213  1.6441  1.3192  1.3192  0.9973  0.9727  0.7355  0.1854
  0.6168  0.5293  0.4476  0.4150  0.3878  0.3065  0.3308  0.3455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71467379
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.18620250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02152959
  PAW double counting   =     11057.38297625   -10751.22735250
  entropy T*S    EENTRO =        -0.02545408
  eigenvalues    EBANDS =      -441.84361204
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26440174 eV

  energy without entropy =      -80.23894767  energy(sigma->0) =      -80.25167471


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0905
    SETDIJ:  cpu time      2.9267: real time      2.9273
     EDDAV:  cpu time      1.8748: real time      1.8751
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3526: real time      0.3527
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      5.3687: real time      5.3696

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1668028E-05  (-0.1356888E-08)
 number of electron     127.0000015 magnetization       1.1431893
 augmentation part       37.9326795 magnetization       0.5944583

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032704 electrons x Angstroem
 Tr[quadrupol]      -637.365789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000177 eV
 added-field ion interaction         -0.407056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19094E-04    rms(broyden)= 0.19092E-04
  rms(prec ) = 0.22834E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3166
  7.4273  3.3389  2.5817  1.7830  1.4322  1.4322  1.0614  1.0614  0.1854  0.6717
  0.6717  0.6449  0.5143  0.3065  0.4364  0.3882  0.4023  0.3308  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71543304
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.18819161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02150112
  PAW double counting   =     11057.38567301   -10751.23004326
  entropy T*S    EENTRO =        -0.02545327
  eigenvalues    EBANDS =      -441.84236217
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26440341 eV

  energy without entropy =      -80.23895014  energy(sigma->0) =      -80.25167678


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0903
    SETDIJ:  cpu time      2.9246: real time      2.9250
     EDDAV:  cpu time      1.9009: real time      1.9011
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9165: real time      4.9173

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.6194896E-06  (-0.3581944E-09)
 number of electron     127.0000015 magnetization       1.1431893
 augmentation part       37.9326795 magnetization       0.5944583

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032691 electrons x Angstroem
 Tr[quadrupol]      -637.366084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000177 eV
 added-field ion interaction         -0.406906 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71558341
  Ewald energy   TEWEN  =     28838.68106690
  -Hartree energ DENC   =    -38315.18879068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02148636
  PAW double counting   =     11057.38722096   -10751.23158709
  entropy T*S    EENTRO =        -0.02545297
  eigenvalues    EBANDS =      -441.84190376
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26440403 eV

  energy without entropy =      -80.23895106  energy(sigma->0) =      -80.25167755


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




 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 -73.7284       2 -73.7376       3 -73.7370       4 -73.7613       5 -74.1135
       6 -73.9344       7 -74.1114       8 -74.1063       9 -74.6414      10 -73.6263
      11 -73.6248      12 -73.6127      13 -75.2348      14 -38.9419
 
 
 
 E-fermi :   0.0764     XC(G=0):  -5.6496     alpha+bet : -5.6944

 val. band max:        0.0564314324   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0774882504   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0210568179
 Fermi energy:         0.0763638372

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8751      1.00000
      2      -9.1672      1.00000
      3      -7.5805      1.00000
      4      -7.0710      1.00000
      5      -6.8527      1.00000
      6      -6.5848      1.00000
      7      -6.5687      1.00000
      8      -6.5011      1.00000
      9      -6.3499      1.00000
     10      -6.3471      1.00000
     11      -6.3011      1.00000
     12      -5.9115      1.00000
     13      -5.9072      1.00000
     14      -5.8405      1.00000
     15      -5.7703      1.00000
     16      -5.7556      1.00000
     17      -5.6739      1.00000
     18      -4.6911      1.00000
     19      -4.5628      1.00000
     20      -4.1267      1.00000
     21      -3.9926      1.00000
     22      -3.9606      1.00000
     23      -3.9010      1.00000
     24      -3.7549      1.00000
     25      -3.6295      1.00000
     26      -3.6285      1.00000
     27      -3.5093      1.00000
     28      -3.3160      1.00000
     29      -3.3107      1.00000
     30      -3.1901      1.00000
     31      -3.1882      1.00000
     32      -2.9788      1.00000
     33      -2.9252      1.00000
     34      -2.8512      1.00000
     35      -2.8413      1.00000
     36      -2.4395      1.00000
     37      -2.2541      1.00000
     38      -2.2223      1.00000
     39      -1.9141      1.00000
     40      -1.5431      1.00000
     41      -1.4411      1.00000
     42      -1.4052      1.00000
     43      -1.3906      1.00000
     44      -1.3554      1.00000
     45      -1.3351      1.00000
     46      -1.2916      1.00000
     47      -0.9265      1.00000
     48      -0.7634      1.00000
     49      -0.6768      1.00000
     50      -0.6177      1.00000
     51      -0.3659      1.00000
     52      -0.3284      1.00000
     53      -0.2558      1.00000
     54      -0.1980      1.00000
     55      -0.1914      1.00000
     56      -0.1087      1.00000
     57      -0.0953      1.00000
     58       0.0469      0.79746
     59       0.0775      0.48731
     60       0.0801      0.45817
     61       0.2261      0.00001
     62       0.2628      0.00000
     63       0.2669      0.00000
     64       0.3925      0.00000
     65       0.3932      0.00000
     66       0.3936      0.00000
     67       0.4803      0.00000
     68       0.9871      0.00000
     69       1.1531      0.00000
     70       1.2889      0.00000
     71       1.6325      0.00000
     72       2.7247      0.00000
     73       2.7538      0.00000
     74       2.7853      0.00000
     75       2.7944      0.00000
     76       2.8255      0.00000
     77       2.8641      0.00000
     78       5.2424      0.00000
     79       5.6499      0.00000
     80       5.8503      0.00000
     81       5.8793      0.00000
     82       5.9507      0.00000
     83       6.0687      0.00000
     84       6.1059      0.00000
     85       6.3798      0.00000
     86       6.4463      0.00000
     87       6.7999      0.00000
     88       6.8635      0.00000
     89       7.7712      0.00000
     90       7.9418      0.00000
     91       8.5272      0.00000
     92       9.1689      0.00000
     93       9.4409      0.00000
     94       9.8305      0.00000
     95      10.1654      0.00000
     96      10.6214      0.00000
     97      10.7858      0.00000
     98      10.9125      0.00000
     99      11.0271      0.00000
    100      11.0398      0.00000
    101      11.0916      0.00000
    102      11.1322      0.00000
    103      11.2268      0.00000
    104      11.5183      0.00000
    105      11.9689      0.00000
    106      12.0281      0.00000
    107      12.0968      0.00000
    108      12.2027      0.00000
    109      12.4066      0.00000
    110      12.4448      0.00000
    111      12.5364      0.00000
    112      12.7314      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8736      1.00000
      2      -7.4233      1.00000
      3      -7.3165      1.00000
      4      -6.7517      1.00000
      5      -6.0801      1.00000
      6      -6.0190      1.00000
      7      -5.7134      1.00000
      8      -5.6460      1.00000
      9      -5.5302      1.00000
     10      -5.5165      1.00000
     11      -5.3654      1.00000
     12      -5.3302      1.00000
     13      -5.0452      1.00000
     14      -5.0071      1.00000
     15      -4.8089      1.00000
     16      -4.7095      1.00000
     17      -4.6429      1.00000
     18      -4.6227      1.00000
     19      -4.4122      1.00000
     20      -4.3107      1.00000
     21      -4.2204      1.00000
     22      -4.1814      1.00000
     23      -4.1474      1.00000
     24      -4.1060      1.00000
     25      -3.9487      1.00000
     26      -3.7128      1.00000
     27      -3.6350      1.00000
     28      -3.5868      1.00000
     29      -3.5049      1.00000
     30      -3.3684      1.00000
     31      -3.3289      1.00000
     32      -3.2978      1.00000
     33      -3.1797      1.00000
     34      -3.0479      1.00000
     35      -3.0221      1.00000
     36      -2.9671      1.00000
     37      -2.9420      1.00000
     38      -2.9113      1.00000
     39      -2.8270      1.00000
     40      -2.6514      1.00000
     41      -2.6267      1.00000
     42      -2.5267      1.00000
     43      -2.4059      1.00000
     44      -2.1782      1.00000
     45      -2.1547      1.00000
     46      -2.0745      1.00000
     47      -1.8462      1.00000
     48      -1.8306      1.00000
     49      -1.7527      1.00000
     50      -1.7316      1.00000
     51      -1.6294      1.00000
     52      -1.5827      1.00000
     53      -1.5506      1.00000
     54      -1.4570      1.00000
     55      -1.4321      1.00000
     56      -1.2922      1.00000
     57      -0.9153      1.00000
     58      -0.8735      1.00000
     59      -0.8233      1.00000
     60      -0.7272      1.00000
     61      -0.5335      1.00000
     62      -0.4629      1.00000
     63      -0.2064      1.00000
     64      -0.1230      1.00000
     65      -0.0348      0.99917
     66       0.0490      0.78039
     67       0.1205      0.10589
     68       0.4945      0.00000
     69       1.5081      0.00000
     70       2.0459      0.00000
     71       2.1341      0.00000
     72       2.1994      0.00000
     73       3.0241      0.00000
     74       3.0301      0.00000
     75       4.5407      0.00000
     76       4.6937      0.00000
     77       4.8277      0.00000
     78       5.4690      0.00000
     79       6.3791      0.00000
     80       6.8278      0.00000
     81       7.2756      0.00000
     82       7.4102      0.00000
     83       7.4903      0.00000
     84       7.5740      0.00000
     85       7.7450      0.00000
     86       7.8499      0.00000
     87       7.9765      0.00000
     88       8.0145      0.00000
     89       8.2945      0.00000
     90       8.5827      0.00000
     91       9.1645      0.00000
     92       9.4174      0.00000
     93       9.4782      0.00000
     94       9.6125      0.00000
     95       9.7130      0.00000
     96       9.8501      0.00000
     97       9.9799      0.00000
     98      10.0678      0.00000
     99      10.4959      0.00000
    100      10.6365      0.00000
    101      10.8906      0.00000
    102      11.0232      0.00000
    103      11.4440      0.00000
    104      11.5432      0.00000
    105      11.8582      0.00000
    106      12.0975      0.00000
    107      12.2374      0.00000
    108      12.5021      0.00000
    109      12.5591      0.00000
    110      12.6839      0.00000
    111      12.7677      0.00000
    112      12.8482      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8737      1.00000
      2      -7.4215      1.00000
      3      -7.3224      1.00000
      4      -6.7347      1.00000
      5      -6.0700      1.00000
      6      -6.0506      1.00000
      7      -5.6808      1.00000
      8      -5.6144      1.00000
      9      -5.5229      1.00000
     10      -5.5037      1.00000
     11      -5.3698      1.00000
     12      -5.3192      1.00000
     13      -5.0580      1.00000
     14      -5.0071      1.00000
     15      -4.9163      1.00000
     16      -4.7337      1.00000
     17      -4.6454      1.00000
     18      -4.6044      1.00000
     19      -4.4410      1.00000
     20      -4.3272      1.00000
     21      -4.2078      1.00000
     22      -4.1760      1.00000
     23      -4.1300      1.00000
     24      -4.0915      1.00000
     25      -3.8630      1.00000
     26      -3.7291      1.00000
     27      -3.6289      1.00000
     28      -3.5946      1.00000
     29      -3.4969      1.00000
     30      -3.3668      1.00000
     31      -3.3529      1.00000
     32      -3.3060      1.00000
     33      -3.1860      1.00000
     34      -3.0488      1.00000
     35      -3.0109      1.00000
     36      -2.9795      1.00000
     37      -2.9396      1.00000
     38      -2.9010      1.00000
     39      -2.8029      1.00000
     40      -2.6641      1.00000
     41      -2.6187      1.00000
     42      -2.5233      1.00000
     43      -2.4963      1.00000
     44      -2.1762      1.00000
     45      -2.1557      1.00000
     46      -2.0556      1.00000
     47      -1.8521      1.00000
     48      -1.8312      1.00000
     49      -1.7430      1.00000
     50      -1.7295      1.00000
     51      -1.6294      1.00000
     52      -1.5913      1.00000
     53      -1.5247      1.00000
     54      -1.4589      1.00000
     55      -1.4564      1.00000
     56      -1.2898      1.00000
     57      -0.9124      1.00000
     58      -0.8584      1.00000
     59      -0.8168      1.00000
     60      -0.7339      1.00000
     61      -0.5226      1.00000
     62      -0.4521      1.00000
     63      -0.2171      1.00000
     64      -0.1330      1.00000
     65      -0.0423      0.99960
     66       0.0389      0.85537
     67       0.1393      0.03751
     68       0.5125      0.00000
     69       1.5131      0.00000
     70       2.0473      0.00000
     71       2.1341      0.00000
     72       2.2042      0.00000
     73       3.0203      0.00000
     74       3.0296      0.00000
     75       4.5152      0.00000
     76       4.7214      0.00000
     77       4.8246      0.00000
     78       5.4899      0.00000
     79       6.3898      0.00000
     80       6.8228      0.00000
     81       7.2816      0.00000
     82       7.4472      0.00000
     83       7.5089      0.00000
     84       7.5762      0.00000
     85       7.7297      0.00000
     86       7.8758      0.00000
     87       7.9738      0.00000
     88       7.9921      0.00000
     89       8.3096      0.00000
     90       8.5340      0.00000
     91       9.1071      0.00000
     92       9.3745      0.00000
     93       9.5222      0.00000
     94       9.6275      0.00000
     95       9.6914      0.00000
     96       9.8743      0.00000
     97       9.9847      0.00000
     98      10.0120      0.00000
     99      10.4657      0.00000
    100      10.6415      0.00000
    101      10.9008      0.00000
    102      11.0072      0.00000
    103      11.3489      0.00000
    104      11.6058      0.00000
    105      11.9160      0.00000
    106      12.1355      0.00000
    107      12.2866      0.00000
    108      12.4737      0.00000
    109      12.6567      0.00000
    110      12.6882      0.00000
    111      12.7366      0.00000
    112      12.8463      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8739      1.00000
      2      -7.4214      1.00000
      3      -7.3153      1.00000
      4      -6.7360      1.00000
      5      -6.0884      1.00000
      6      -6.0444      1.00000
      7      -5.6951      1.00000
      8      -5.6331      1.00000
      9      -5.5282      1.00000
     10      -5.5050      1.00000
     11      -5.3794      1.00000
     12      -5.2927      1.00000
     13      -5.0478      1.00000
     14      -5.0030      1.00000
     15      -4.8571      1.00000
     16      -4.7377      1.00000
     17      -4.6500      1.00000
     18      -4.5970      1.00000
     19      -4.4334      1.00000
     20      -4.2810      1.00000
     21      -4.2320      1.00000
     22      -4.1747      1.00000
     23      -4.1240      1.00000
     24      -4.0296      1.00000
     25      -3.9618      1.00000
     26      -3.8011      1.00000
     27      -3.6139      1.00000
     28      -3.5722      1.00000
     29      -3.4815      1.00000
     30      -3.3669      1.00000
     31      -3.3414      1.00000
     32      -3.3003      1.00000
     33      -3.1761      1.00000
     34      -3.0438      1.00000
     35      -3.0196      1.00000
     36      -2.9910      1.00000
     37      -2.9410      1.00000
     38      -2.9103      1.00000
     39      -2.7968      1.00000
     40      -2.6648      1.00000
     41      -2.6428      1.00000
     42      -2.5433      1.00000
     43      -2.5203      1.00000
     44      -2.2141      1.00000
     45      -2.1642      1.00000
     46      -2.1396      1.00000
     47      -1.8493      1.00000
     48      -1.8172      1.00000
     49      -1.7538      1.00000
     50      -1.7304      1.00000
     51      -1.6228      1.00000
     52      -1.5842      1.00000
     53      -1.4603      1.00000
     54      -1.4549      1.00000
     55      -1.4128      1.00000
     56      -1.0521      1.00000
     57      -1.0359      1.00000
     58      -0.8943      1.00000
     59      -0.8412      1.00000
     60      -0.8119      1.00000
     61      -0.5033      1.00000
     62      -0.3598      1.00000
     63      -0.2117      1.00000
     64      -0.1718      1.00000
     65      -0.0410      0.99955
     66       0.0564      0.71355
     67       0.1337      0.05228
     68       0.5003      0.00000
     69       1.5519      0.00000
     70       2.0378      0.00000
     71       2.1254      0.00000
     72       2.1538      0.00000
     73       2.9883      0.00000
     74       3.0408      0.00000
     75       4.5195      0.00000
     76       4.6444      0.00000
     77       4.8291      0.00000
     78       5.4570      0.00000
     79       6.4590      0.00000
     80       6.7393      0.00000
     81       7.4089      0.00000
     82       7.4330      0.00000
     83       7.4648      0.00000
     84       7.4988      0.00000
     85       7.6726      0.00000
     86       7.8596      0.00000
     87       7.9873      0.00000
     88       8.0163      0.00000
     89       8.3102      0.00000
     90       8.6751      0.00000
     91       9.1435      0.00000
     92       9.3545      0.00000
     93       9.5438      0.00000
     94       9.6766      0.00000
     95       9.7643      0.00000
     96       9.7840      0.00000
     97       9.9700      0.00000
     98      10.2167      0.00000
     99      10.4767      0.00000
    100      10.6874      0.00000
    101      10.9557      0.00000
    102      11.1176      0.00000
    103      11.4434      0.00000
    104      11.6734      0.00000
    105      11.8552      0.00000
    106      12.0745      0.00000
    107      12.3650      0.00000
    108      12.3985      0.00000
    109      12.5782      0.00000
    110      12.6684      0.00000
    111      12.7943      0.00000
    112      12.8618      0.00000
 Fermi energy:         0.0763638372

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8635      1.00000
      2      -9.1509      1.00000
      3      -7.5734      1.00000
      4      -7.0270      1.00000
      5      -6.8247      1.00000
      6      -6.5023      1.00000
      7      -6.4788      1.00000
      8      -6.4301      1.00000
      9      -6.3172      1.00000
     10      -6.3148      1.00000
     11      -6.2645      1.00000
     12      -5.8935      1.00000
     13      -5.8897      1.00000
     14      -5.8228      1.00000
     15      -5.7140      1.00000
     16      -5.6979      1.00000
     17      -5.6156      1.00000
     18      -4.6684      1.00000
     19      -4.5423      1.00000
     20      -4.1028      1.00000
     21      -3.9420      1.00000
     22      -3.8986      1.00000
     23      -3.8333      1.00000
     24      -3.6792      1.00000
     25      -3.5071      1.00000
     26      -3.5049      1.00000
     27      -3.4488      1.00000
     28      -3.2634      1.00000
     29      -3.2555      1.00000
     30      -3.1641      1.00000
     31      -3.1616      1.00000
     32      -2.9534      1.00000
     33      -2.8597      1.00000
     34      -2.7872      1.00000
     35      -2.7817      1.00000
     36      -2.4020      1.00000
     37      -2.2310      1.00000
     38      -2.1982      1.00000
     39      -1.8453      1.00000
     40      -1.5114      1.00000
     41      -1.3948      1.00000
     42      -1.3359      1.00000
     43      -1.3200      1.00000
     44      -1.3137      1.00000
     45      -1.2748      1.00000
     46      -1.2201      1.00000
     47      -0.8827      1.00000
     48      -0.7329      1.00000
     49      -0.6475      1.00000
     50      -0.5720      1.00000
     51      -0.2976      1.00000
     52      -0.2638      1.00000
     53      -0.2013      1.00000
     54      -0.1500      1.00000
     55      -0.1413      1.00000
     56      -0.0452      0.99971
     57      -0.0302      0.99872
     58       0.2058      0.00013
     59       0.2144      0.00005
     60       0.2206      0.00002
     61       0.2737      0.00000
     62       0.2989      0.00000
     63       0.3034      0.00000
     64       0.4366      0.00000
     65       0.4724      0.00000
     66       0.4765      0.00000
     67       0.5034      0.00000
     68       1.0048      0.00000
     69       1.1604      0.00000
     70       1.2992      0.00000
     71       1.6482      0.00000
     72       2.7569      0.00000
     73       2.7968      0.00000
     74       2.8259      0.00000
     75       2.8359      0.00000
     76       2.8814      0.00000
     77       2.9029      0.00000
     78       5.2487      0.00000
     79       5.6578      0.00000
     80       5.8708      0.00000
     81       5.9078      0.00000
     82       6.0101      0.00000
     83       6.0952      0.00000
     84       6.1310      0.00000
     85       6.3849      0.00000
     86       6.4961      0.00000
     87       6.8486      0.00000
     88       6.9151      0.00000
     89       7.8014      0.00000
     90       7.9466      0.00000
     91       8.5456      0.00000
     92       9.1805      0.00000
     93       9.4533      0.00000
     94       9.8435      0.00000
     95      10.1909      0.00000
     96      10.6408      0.00000
     97      10.8025      0.00000
     98      10.9234      0.00000
     99      11.0340      0.00000
    100      11.0480      0.00000
    101      11.0990      0.00000
    102      11.1369      0.00000
    103      11.2339      0.00000
    104      11.5213      0.00000
    105      11.9752      0.00000
    106      12.0304      0.00000
    107      12.0989      0.00000
    108      12.2041      0.00000
    109      12.4107      0.00000
    110      12.4447      0.00000
    111      12.5388      0.00000
    112      12.7406      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8620      1.00000
      2      -7.4037      1.00000
      3      -7.2942      1.00000
      4      -6.7405      1.00000
      5      -6.0600      1.00000
      6      -5.9944      1.00000
      7      -5.6630      1.00000
      8      -5.5791      1.00000
      9      -5.4925      1.00000
     10      -5.4709      1.00000
     11      -5.3206      1.00000
     12      -5.2838      1.00000
     13      -4.9603      1.00000
     14      -4.9031      1.00000
     15      -4.7557      1.00000
     16      -4.6651      1.00000
     17      -4.6037      1.00000
     18      -4.5849      1.00000
     19      -4.3785      1.00000
     20      -4.2817      1.00000
     21      -4.1508      1.00000
     22      -4.1199      1.00000
     23      -4.0866      1.00000
     24      -4.0524      1.00000
     25      -3.8827      1.00000
     26      -3.6619      1.00000
     27      -3.5995      1.00000
     28      -3.5385      1.00000
     29      -3.4660      1.00000
     30      -3.3190      1.00000
     31      -3.3001      1.00000
     32      -3.2459      1.00000
     33      -3.1533      1.00000
     34      -3.0067      1.00000
     35      -2.9872      1.00000
     36      -2.9245      1.00000
     37      -2.9058      1.00000
     38      -2.8761      1.00000
     39      -2.7791      1.00000
     40      -2.6074      1.00000
     41      -2.5588      1.00000
     42      -2.4477      1.00000
     43      -2.3751      1.00000
     44      -2.0996      1.00000
     45      -2.0473      1.00000
     46      -1.9931      1.00000
     47      -1.8045      1.00000
     48      -1.7853      1.00000
     49      -1.7139      1.00000
     50      -1.6798      1.00000
     51      -1.5904      1.00000
     52      -1.5268      1.00000
     53      -1.5176      1.00000
     54      -1.4061      1.00000
     55      -1.3691      1.00000
     56      -1.2312      1.00000
     57      -0.8575      1.00000
     58      -0.7860      1.00000
     59      -0.7768      1.00000
     60      -0.6677      1.00000
     61      -0.4872      1.00000
     62      -0.4016      1.00000
     63      -0.1531      1.00000
     64      -0.0685      0.99998
     65       0.0359      0.87363
     66       0.1725      0.00328
     67       0.2153      0.00004
     68       0.5465      0.00000
     69       1.5576      0.00000
     70       2.1198      0.00000
     71       2.1991      0.00000
     72       2.2492      0.00000
     73       3.0471      0.00000
     74       3.0676      0.00000
     75       4.5624      0.00000
     76       4.7247      0.00000
     77       4.8655      0.00000
     78       5.5029      0.00000
     79       6.3888      0.00000
     80       6.8371      0.00000
     81       7.2848      0.00000
     82       7.4482      0.00000
     83       7.5242      0.00000
     84       7.5809      0.00000
     85       7.7440      0.00000
     86       7.8540      0.00000
     87       7.9926      0.00000
     88       8.0376      0.00000
     89       8.3193      0.00000
     90       8.6053      0.00000
     91       9.1756      0.00000
     92       9.4316      0.00000
     93       9.4918      0.00000
     94       9.6211      0.00000
     95       9.7279      0.00000
     96       9.8587      0.00000
     97       9.9887      0.00000
     98      10.0748      0.00000
     99      10.5038      0.00000
    100      10.6514      0.00000
    101      10.8890      0.00000
    102      11.0227      0.00000
    103      11.4548      0.00000
    104      11.5549      0.00000
    105      11.8689      0.00000
    106      12.1135      0.00000
    107      12.2524      0.00000
    108      12.5106      0.00000
    109      12.5686      0.00000
    110      12.6920      0.00000
    111      12.7824      0.00000
    112      12.8642      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8621      1.00000
      2      -7.4023      1.00000
      3      -7.3002      1.00000
      4      -6.7237      1.00000
      5      -6.0512      1.00000
      6      -6.0241      1.00000
      7      -5.6275      1.00000
      8      -5.5526      1.00000
      9      -5.4856      1.00000
     10      -5.4585      1.00000
     11      -5.3254      1.00000
     12      -5.2730      1.00000
     13      -4.9811      1.00000
     14      -4.9017      1.00000
     15      -4.8565      1.00000
     16      -4.6912      1.00000
     17      -4.6081      1.00000
     18      -4.5663      1.00000
     19      -4.3889      1.00000
     20      -4.2982      1.00000
     21      -4.1385      1.00000
     22      -4.1158      1.00000
     23      -4.0991      1.00000
     24      -4.0088      1.00000
     25      -3.8024      1.00000
     26      -3.6843      1.00000
     27      -3.6013      1.00000
     28      -3.5391      1.00000
     29      -3.4588      1.00000
     30      -3.3235      1.00000
     31      -3.3136      1.00000
     32      -3.2519      1.00000
     33      -3.1595      1.00000
     34      -3.0079      1.00000
     35      -2.9761      1.00000
     36      -2.9381      1.00000
     37      -2.9031      1.00000
     38      -2.8651      1.00000
     39      -2.7537      1.00000
     40      -2.6193      1.00000
     41      -2.5558      1.00000
     42      -2.4650      1.00000
     43      -2.4452      1.00000
     44      -2.0902      1.00000
     45      -2.0452      1.00000
     46      -1.9800      1.00000
     47      -1.8062      1.00000
     48      -1.7871      1.00000
     49      -1.7158      1.00000
     50      -1.6672      1.00000
     51      -1.5915      1.00000
     52      -1.5375      1.00000
     53      -1.4895      1.00000
     54      -1.4092      1.00000
     55      -1.3908      1.00000
     56      -1.2286      1.00000
     57      -0.8551      1.00000
     58      -0.7719      1.00000
     59      -0.7691      1.00000
     60      -0.6748      1.00000
     61      -0.4754      1.00000
     62      -0.3907      1.00000
     63      -0.1662      1.00000
     64      -0.0764      0.99999
     65       0.0265      0.92063
     66       0.1656      0.00580
     67       0.2273      0.00001
     68       0.5653      0.00000
     69       1.5638      0.00000
     70       2.1214      0.00000
     71       2.1955      0.00000
     72       2.2550      0.00000
     73       3.0415      0.00000
     74       3.0681      0.00000
     75       4.5381      0.00000
     76       4.7532      0.00000
     77       4.8608      0.00000
     78       5.5212      0.00000
     79       6.4023      0.00000
     80       6.8306      0.00000
     81       7.2934      0.00000
     82       7.4842      0.00000
     83       7.5431      0.00000
     84       7.5811      0.00000
     85       7.7300      0.00000
     86       7.8799      0.00000
     87       7.9901      0.00000
     88       8.0142      0.00000
     89       8.3343      0.00000
     90       8.5555      0.00000
     91       9.1225      0.00000
     92       9.3877      0.00000
     93       9.5360      0.00000
     94       9.6390      0.00000
     95       9.7025      0.00000
     96       9.8808      0.00000
     97       9.9931      0.00000
     98      10.0205      0.00000
     99      10.4737      0.00000
    100      10.6573      0.00000
    101      10.8971      0.00000
    102      11.0075      0.00000
    103      11.3589      0.00000
    104      11.6181      0.00000
    105      11.9293      0.00000
    106      12.1518      0.00000
    107      12.2966      0.00000
    108      12.4836      0.00000
    109      12.6650      0.00000
    110      12.6968      0.00000
    111      12.7502      0.00000
    112      12.8648      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8623      1.00000
      2      -7.4022      1.00000
      3      -7.2936      1.00000
      4      -6.7248      1.00000
      5      -6.0704      1.00000
      6      -6.0191      1.00000
      7      -5.6454      1.00000
      8      -5.5704      1.00000
      9      -5.4885      1.00000
     10      -5.4612      1.00000
     11      -5.3354      1.00000
     12      -5.2460      1.00000
     13      -4.9623      1.00000
     14      -4.8989      1.00000
     15      -4.8020      1.00000
     16      -4.6959      1.00000
     17      -4.6091      1.00000
     18      -4.5596      1.00000
     19      -4.3926      1.00000
     20      -4.2266      1.00000
     21      -4.1827      1.00000
     22      -4.1066      1.00000
     23      -4.0885      1.00000
     24      -3.9603      1.00000
     25      -3.9106      1.00000
     26      -3.7435      1.00000
     27      -3.5830      1.00000
     28      -3.5148      1.00000
     29      -3.4485      1.00000
     30      -3.3148      1.00000
     31      -3.3129      1.00000
     32      -3.2466      1.00000
     33      -3.1501      1.00000
     34      -3.0016      1.00000
     35      -2.9812      1.00000
     36      -2.9489      1.00000
     37      -2.9044      1.00000
     38      -2.8754      1.00000
     39      -2.7479      1.00000
     40      -2.6266      1.00000
     41      -2.5942      1.00000
     42      -2.4979      1.00000
     43      -2.4417      1.00000
     44      -2.1560      1.00000
     45      -2.0612      1.00000
     46      -2.0147      1.00000
     47      -1.7972      1.00000
     48      -1.7838      1.00000
     49      -1.7053      1.00000
     50      -1.6850      1.00000
     51      -1.5862      1.00000
     52      -1.5280      1.00000
     53      -1.4042      1.00000
     54      -1.4015      1.00000
     55      -1.3721      1.00000
     56      -0.9891      1.00000
     57      -0.9742      1.00000
     58      -0.8295      1.00000
     59      -0.7642      1.00000
     60      -0.7619      1.00000
     61      -0.4507      1.00000
     62      -0.3112      1.00000
     63      -0.1576      1.00000
     64      -0.1132      1.00000
     65       0.0292      0.90884
     66       0.1740      0.00288
     67       0.2248      0.00001
     68       0.5525      0.00000
     69       1.6010      0.00000
     70       2.1000      0.00000
     71       2.1880      0.00000
     72       2.2115      0.00000
     73       3.0096      0.00000
     74       3.0783      0.00000
     75       4.5462      0.00000
     76       4.6676      0.00000
     77       4.8670      0.00000
     78       5.4920      0.00000
     79       6.4720      0.00000
     80       6.7474      0.00000
     81       7.4228      0.00000
     82       7.4416      0.00000
     83       7.4989      0.00000
     84       7.5327      0.00000
     85       7.6707      0.00000
     86       7.8607      0.00000
     87       8.0052      0.00000
     88       8.0401      0.00000
     89       8.3346      0.00000
     90       8.6991      0.00000
     91       9.1529      0.00000
     92       9.3699      0.00000
     93       9.5597      0.00000
     94       9.6859      0.00000
     95       9.7686      0.00000
     96       9.7984      0.00000
     97       9.9793      0.00000
     98      10.2230      0.00000
     99      10.4833      0.00000
    100      10.7014      0.00000
    101      10.9544      0.00000
    102      11.1188      0.00000
    103      11.4549      0.00000
    104      11.6839      0.00000
    105      11.8664      0.00000
    106      12.0900      0.00000
    107      12.3781      0.00000
    108      12.4067      0.00000
    109      12.5911      0.00000
    110      12.6757      0.00000
    111      12.8075      0.00000
    112      12.8809      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  -0.003  -0.007  -0.001  -6.787   0.004  -0.003
  0.005  -6.513   0.003  -0.002  -0.012   0.004  -6.616   0.003
 -0.003   0.003  -6.499   0.006  -0.003  -0.003   0.003  -6.602
 -0.007  -0.002   0.006  -6.514   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.689  -0.001  -0.012  -0.003
 -6.787   0.004  -0.003  -0.006  -0.001  -6.868   0.004  -0.003
  0.004  -6.616   0.003  -0.002  -0.012   0.004  -6.701   0.003
 -0.003   0.003  -6.602   0.006  -0.003  -0.003   0.003  -6.688
 -0.006  -0.002   0.006  -6.616   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -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  -0.086
 -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
 -6.671   0.005   0.001  -0.005   0.001  -6.768   0.005   0.001
  0.005  -6.499   0.003  -0.000  -0.012   0.005  -6.601   0.003
  0.001   0.003  -6.477   0.005   0.000   0.001   0.003  -6.580
 -0.005  -0.000   0.005  -6.497   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.672   0.001  -0.012   0.000
 -6.768   0.005   0.001  -0.005   0.001  -6.850   0.005   0.001
  0.005  -6.601   0.003  -0.000  -0.012   0.005  -6.687   0.003
  0.001   0.003  -6.580   0.005   0.000   0.001   0.003  -6.667
 -0.005  -0.000   0.005  -6.600   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.769   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  -0.182  -0.007  -1.717  -0.011   0.043   0.006   0.004  -0.007   0.001   0.001  -0.000  -0.058   0.000
  0.016   4.617   0.071  -0.055  -0.212  -0.008  -2.684  -0.045   0.037   0.040   0.030  -0.011  -0.276  -0.004  -0.000   0.019
 -0.064   0.071   4.465   0.128  -0.035   0.046  -0.046  -2.923  -0.083   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.182  -0.055   0.128   4.577   0.011   0.021   0.037  -0.081  -2.657  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.007  -0.212  -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   2.639   0.030  -0.025   0.094  -0.015   0.004   0.264   0.002   0.000  -0.019
  0.043  -0.045  -2.923  -0.081   0.023  -0.031   0.030   3.159   0.054  -0.016  -0.832   0.083  -0.002   0.419   0.000   0.000
  0.006   0.037  -0.083  -2.657  -0.008   0.108  -0.025   0.054   2.620   0.004  -0.028   0.008   0.000   0.005   0.266   0.000
  0.004   0.040   0.024  -0.005  -1.717  -0.003   0.094  -0.016   0.004   2.475   0.001  -0.000   0.056   0.001  -0.001  -0.003
 -0.007   0.030   1.042   0.051  -0.001   0.005  -0.015  -0.832  -0.028   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  -0.276   0.003  -0.000  -0.058  -0.001   0.264  -0.002   0.000   0.056   0.000   0.000   0.256   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   0.028   0.119   0.031   0.063  -0.120  -0.017  -0.073  -0.019  -0.043   0.015  -0.004  -0.002  -0.005  -0.003   0.000
  0.028   0.064   0.006   0.034   0.009  -0.018  -0.036  -0.004  -0.022  -0.006  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.119   0.006   0.190  -0.006   0.081  -0.080  -0.004  -0.111   0.004  -0.055   0.022   0.000  -0.002  -0.010  -0.004   0.000
  0.031   0.034  -0.006   0.092   0.025  -0.021  -0.022   0.004  -0.053  -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  -0.002   0.000
 -0.120  -0.018  -0.080  -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  -0.004  -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
 -0.073  -0.004  -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  -0.053  -0.015   0.012   0.014  -0.003   0.026   0.010   0.002   0.001   0.000  -0.002  -0.001   0.000
 -0.043  -0.006  -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
  0.015  -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  -0.000   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  -0.002   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)        -0.057        -0.276
    CHARGE:  cpu time      0.4209: real time      0.4210
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7303: real time      2.7305
    STRESS:  cpu time      4.4615: real time      4.4619
    FORCOR:  cpu time      0.0627: real time      0.0627
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1359: real time      0.1360
    OFIELD:  cpu time      0.0001: real time      0.0001

  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   35583.77463 35504.88297-42249.99012     0.02546    -0.23334    24.96771
  Hartree 37588.76421 37573.72983-36847.30151     0.12532     0.04898     3.86981
  E(xc)    -562.83099  -563.20226  -568.87852     0.00327    -0.01131     0.12552
  Local  -75385.90874-75315.73705 76767.10970    -0.31714    -0.09037   -22.07992
  n-local    19.48459    19.63184    19.60452     0.04909     0.00103    -0.26817
  augment   623.17634   624.85253   665.75340    -0.07130     0.09900    -0.49593
  Kinetic  1843.13827  1866.02225  1952.96137     0.19713     0.23621    -6.26268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.27902   -18.69723    10.38149     0.01184     0.05020    -0.14366
  in kB     -56.53917   -54.83295    30.44558     0.03472     0.14721    -0.42132
  external pressure =      -26.98 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
 -----------------------------------------------------------------------------------------------
   0.600E-01 0.202E-01 0.187E+04   -.100E+00 -.400E-01 -.187E+04   0.265E-01 0.157E-01 -.118E+01   -.533E-05 -.282E-04 0.747E-03
   -.440E-01 -.206E-01 0.187E+04   0.991E-01 -.340E-01 -.187E+04   -.307E-01 0.341E-01 -.119E+01   0.581E-05 -.226E-05 0.725E-03
   -.301E-01 -.408E-01 0.187E+04   0.489E-02 0.947E-01 -.187E+04   0.163E-01 -.330E-01 -.125E+01   0.228E-04 0.185E-04 0.742E-03
   0.505E-01 0.595E-02 0.187E+04   -.590E-02 -.201E-01 -.187E+04   -.222E-01 0.971E-02 -.231E+01   -.225E-04 0.120E-04 0.744E-03
   0.413E+00 0.162E+01 0.117E+03   -.425E+00 -.201E+01 -.117E+03   -.158E-02 0.397E+00 0.923E+00   -.194E-04 0.121E-04 0.103E-02
   -.616E-01 -.440E+00 0.117E+03   0.782E-01 0.421E+00 -.117E+03   -.187E-01 0.357E-01 0.989E+00   0.205E-04 0.386E-04 0.101E-02
   -.158E+01 -.827E+00 0.117E+03   0.191E+01 0.105E+01 -.117E+03   -.338E+00 -.230E+00 0.790E+00   0.227E-04 -.137E-04 0.981E-03
   0.196E+01 -.537E+00 0.117E+03   -.225E+01 0.711E+00 -.117E+03   0.279E+00 -.190E+00 0.904E+00   -.229E-04 -.364E-04 0.101E-02
   -.628E+00 0.569E+00 -.148E+04   0.835E+00 -.560E+00 0.148E+04   -.176E+00 -.295E-02 -.252E+01   0.228E-04 -.104E-04 0.297E-03
   -.169E+01 -.146E+01 -.160E+04   0.154E+01 0.138E+01 0.160E+04   0.155E+00 0.857E-01 0.634E+00   -.254E-04 -.159E-04 0.273E-03
   -.154E+01 0.145E+00 -.160E+04   0.142E+01 -.127E+00 0.160E+04   0.106E+00 -.680E-02 0.101E+01   -.304E-05 -.157E-05 0.299E-03
   0.132E+01 0.132E+01 -.161E+04   -.130E+01 -.121E+01 0.161E+04   -.343E-01 -.118E+00 0.992E+00   0.377E-05 0.269E-04 0.288E-03
   0.463E+02 -.106E+01 -.139E+04   -.847E+02 0.184E+01 0.141E+04   0.386E+02 -.780E+00 -.115E+02   0.100E-03 -.180E-05 -.118E-03
   -.757E+02 0.136E+01 -.249E+03   0.829E+02 -.149E+01 0.252E+03   -.744E+01 0.136E+00 -.283E+01   -.371E-05 -.872E-06 -.323E-04
 -----------------------------------------------------------------------------------------------
   -.311E+02 0.647E+00 0.166E+02   -.426E-13 -.799E-14 -.148E-11   0.311E+02 -.647E+00 -.166E+02   0.963E-04 -.308E-05 0.799E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013604     -0.004093     -0.947147
      4.15779      0.80017      8.00000         0.024404     -0.020620     -0.929034
      2.77186      3.20067      8.00000        -0.008924      0.020860     -0.995144
      5.54372      3.20067      8.00000         0.022425     -0.004444     -1.573947
      5.54372      1.60033     10.26321        -0.014061      0.003062      1.157538
      2.77186      1.60033     10.26321        -0.002058      0.016596      0.987344
      6.92965      4.00083     10.26321        -0.002880     -0.007920      1.152367
      4.15779      4.00083     10.26321        -0.013300     -0.015114      1.115941
      5.52556      0.00477     12.73225         0.031533      0.005917     -0.216282
      2.75218      0.00320     12.66015         0.010964      0.000780      0.002581
      6.90987      2.40635     12.66346        -0.004352      0.011246      0.000584
      4.14121      2.40687     12.66676        -0.007699     -0.007399      0.001217
      5.45011      0.01267     14.70377         0.176233     -0.001038      0.357249
      3.60744      4.79663     15.02923        -0.198683      0.002168     -0.113265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000013      0.000021     -0.000280


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26440403 eV

  energy  without entropy=      -80.23895106  energy(sigma->0) =      -80.25167755
 d Force =-0.6303354E-03[-0.107E-01, 0.946E-02]  d Energy =-0.3622716E-03-0.268E-03
 d Force =-0.4206247E+02[-0.422E+02,-0.419E+02]  d Ewald  =-0.4206150E+02-0.966E-03
 


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


    POTLOK:  cpu time      3.0565: real time      3.0568


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


 Finite differences progress:
  Degree of freedom:   3/  6
  Displacement:        2/  2
  Total:               6/ 12
      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3042: real time      0.3043
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3334: real time      0.3335
     LOOP+:  cpu time    131.8983: real time    131.9234


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9256: real time      2.9260
     EDDAV:  cpu time      2.2649: real time      2.2651
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3505: real time      0.3505
    MIXING:  cpu time      0.0916: real time      0.0916
    --------------------------------------------
      LOOP:  cpu time      5.7453: real time      5.7461

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2199157E-02  (-0.1146365E+00)
 number of electron     127.0000013 magnetization       1.1433232
 augmentation part       37.9279924 magnetization       0.5936471

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032692 electrons x Angstroem
 Tr[quadrupol]      -637.391640

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000177 eV
 added-field ion interaction         -0.407883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47574E-01    rms(broyden)= 0.47480E-01
  rms(prec ) = 0.48268E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71460680
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38293.69234175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97376374
  PAW double counting   =     11057.38768516   -10751.23204901
  entropy T*S    EENTRO =        -0.02541590
  eigenvalues    EBANDS =      -440.98341886
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26220425 eV

  energy without entropy =      -80.23678835  energy(sigma->0) =      -80.24949630


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




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


    POTLOK:  cpu time      0.0898: real time      0.0900
    SETDIJ:  cpu time      2.9267: real time      2.9270
     EDDAV:  cpu time      2.3569: real time      2.3573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3410: real time      0.3411
    MIXING:  cpu time      0.0925: real time      0.0925
    --------------------------------------------
      LOOP:  cpu time      5.8078: real time      5.8087

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.7234083E-03  (-0.1670850E-02)
 number of electron     127.0000013 magnetization       1.1440457
 augmentation part       37.9262679 magnetization       0.5923549

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.033573 electrons x Angstroem
 Tr[quadrupol]      -637.387011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000187 eV
 added-field ion interaction         -0.418879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29302E-01    rms(broyden)= 0.29292E-01
  rms(prec ) = 0.29952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2979
  1.2979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.70360075
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38293.15029885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.94882827
  PAW double counting   =     11052.68025495   -10746.50705570
  entropy T*S    EENTRO =        -0.02530750
  eigenvalues    EBANDS =      -441.50791516
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26292766 eV

  energy without entropy =      -80.23762016  energy(sigma->0) =      -80.25027391


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9264: real time      2.9269
     EDDAV:  cpu time      2.3250: real time      2.3252
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3400: real time      0.3400
    MIXING:  cpu time      0.0933: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time      5.7858: real time      5.7867

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2245252E-03  (-0.8161056E-04)
 number of electron     127.0000013 magnetization       1.1455819
 augmentation part       37.9318683 magnetization       0.5920658

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035788 electrons x Angstroem
 Tr[quadrupol]      -637.358439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000212 eV
 added-field ion interaction         -0.446517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14420E-01    rms(broyden)= 0.14417E-01
  rms(prec ) = 0.15014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3381
  2.0203  0.6559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67593707
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.44052305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95738115
  PAW double counting   =     11049.12821744   -10742.94914819
  entropy T*S    EENTRO =        -0.02548532
  eigenvalues    EBANDS =      -442.20404782
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26270314 eV

  energy without entropy =      -80.23721781  energy(sigma->0) =      -80.24996048


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.9295: real time      2.9300
     EDDAV:  cpu time      2.3380: real time      2.3389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3603: real time      0.3603
    MIXING:  cpu time      0.0944: real time      0.0944
    --------------------------------------------
      LOOP:  cpu time      5.8233: real time      5.8249

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.6770996E-04  (-0.4961817E-04)
 number of electron     127.0000013 magnetization       1.1452796
 augmentation part       37.9297918 magnetization       0.5991477

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036287 electrons x Angstroem
 Tr[quadrupol]      -637.356027

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000218 eV
 added-field ion interaction         -0.452736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11655E-01    rms(broyden)= 0.11655E-01
  rms(prec ) = 0.12235E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0595
  2.1689  0.6735  0.3361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66971272
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.34552969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95181643
  PAW double counting   =     11047.25779390   -10741.06150774
  entropy T*S    EENTRO =        -0.02522433
  eigenvalues    EBANDS =      -442.30466230
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26263543 eV

  energy without entropy =      -80.23741110  energy(sigma->0) =      -80.25002326


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.9279: real time      2.9283
     EDDAV:  cpu time      2.3616: real time      2.3618
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3422: real time      0.3422
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      5.8368: real time      5.8376

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7974333E-05  (-0.2004658E-04)
 number of electron     127.0000013 magnetization       1.1457563
 augmentation part       37.9303062 magnetization       0.5929542

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036391 electrons x Angstroem
 Tr[quadrupol]      -637.350646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000219 eV
 added-field ion interaction         -0.454045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41815E-02    rms(broyden)= 0.41814E-02
  rms(prec ) = 0.43548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0237
  2.2551  0.8863  0.6280  0.3255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66840275
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.20722943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95168493
  PAW double counting   =     11046.97063619   -10740.77220589
  entropy T*S    EENTRO =        -0.02549607
  eigenvalues    EBANDS =      -442.44338550
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26262745 eV

  energy without entropy =      -80.23713138  energy(sigma->0) =      -80.24987942


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1033
    SETDIJ:  cpu time      2.9272: real time      2.9276
     EDDAV:  cpu time      2.3915: real time      2.3918
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3402: real time      0.3402
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      5.8596: real time      5.8604

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.3189103E-05  (-0.1637681E-05)
 number of electron     127.0000013 magnetization       1.1459036
 augmentation part       37.9299245 magnetization       0.5949410

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036815 electrons x Angstroem
 Tr[quadrupol]      -637.349261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000224 eV
 added-field ion interaction         -0.459328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20701E-02    rms(broyden)= 0.20700E-02
  rms(prec ) = 0.23604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9375
  2.2652  0.9705  0.5670  0.5670  0.3179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66311448
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.19987360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95214002
  PAW double counting   =     11046.96252658   -10740.76261965
  entropy T*S    EENTRO =        -0.02533394
  eigenvalues    EBANDS =      -442.44755011
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26263064 eV

  energy without entropy =      -80.23729670  energy(sigma->0) =      -80.24996367


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.9238: real time      2.9242
     EDDAV:  cpu time      2.3698: real time      2.3702
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3416: real time      0.3416
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      5.8350: real time      5.8358

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.9275005E-05  (-0.1134722E-05)
 number of electron     127.0000013 magnetization       1.1461128
 augmentation part       37.9299591 magnetization       0.5947854

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036410 electrons x Angstroem
 Tr[quadrupol]      -637.348294

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000220 eV
 added-field ion interaction         -0.454271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17800E-02    rms(broyden)= 0.17799E-02
  rms(prec ) = 0.23230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9476
  2.2501  1.3252  0.8389  0.6148  0.3619  0.2947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.66817576
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.17790596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95208857
  PAW double counting   =     11046.99899083   -10740.79900442
  entropy T*S    EENTRO =        -0.02543760
  eigenvalues    EBANDS =      -442.47451268
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26263992 eV

  energy without entropy =      -80.23720232  energy(sigma->0) =      -80.24992112


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




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


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9394: real time      2.9398
     EDDAV:  cpu time      2.3061: real time      2.3065
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3463: real time      0.3463
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      5.7925: real time      5.7934

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1436967E-04  (-0.1518165E-05)
 number of electron     127.0000013 magnetization       1.1463893
 augmentation part       37.9297077 magnetization       0.5949772

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037485 electrons x Angstroem
 Tr[quadrupol]      -637.346555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000233 eV
 added-field ion interaction         -0.467688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19976E-02    rms(broyden)= 0.19975E-02
  rms(prec ) = 0.28161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9218
  2.3458  1.6327  0.9549  0.6268  0.3806  0.3310  0.1808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65474635
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.15455654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95204134
  PAW double counting   =     11047.04697393   -10740.84681691
  entropy T*S    EENTRO =        -0.02537715
  eigenvalues    EBANDS =      -442.48463088
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26265429 eV

  energy without entropy =      -80.23727713  energy(sigma->0) =      -80.24996571


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1004
    SETDIJ:  cpu time      2.9243: real time      2.9248
     EDDAV:  cpu time      2.2330: real time      2.2339
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3581: real time      0.3581
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      5.7172: real time      5.7187

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4934176E-05  (-0.4435309E-06)
 number of electron     127.0000013 magnetization       1.1465072
 augmentation part       37.9297553 magnetization       0.5956288

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037426 electrons x Angstroem
 Tr[quadrupol]      -637.344422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000232 eV
 added-field ion interaction         -0.466954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66151E-03    rms(broyden)= 0.66148E-03
  rms(prec ) = 0.87222E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9366
  2.5522  1.7709  1.0267  0.6168  0.6168  0.4083  0.3147  0.1863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65548057
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.10327095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95170852
  PAW double counting   =     11047.05639244   -10740.85606613
  entropy T*S    EENTRO =        -0.02537281
  eigenvalues    EBANDS =      -442.53649644
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26265922 eV

  energy without entropy =      -80.23728641  energy(sigma->0) =      -80.24997281


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1031
    SETDIJ:  cpu time      2.9269: real time      2.9272
     EDDAV:  cpu time      2.0830: real time      2.0833
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3406: real time      0.3406
    MIXING:  cpu time      0.1021: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time      5.5564: real time      5.5572

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.8272684E-05  (-0.9825954E-07)
 number of electron     127.0000013 magnetization       1.1466299
 augmentation part       37.9297663 magnetization       0.5953173

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037623 electrons x Angstroem
 Tr[quadrupol]      -637.342730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000234 eV
 added-field ion interaction         -0.469407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36037E-03    rms(broyden)= 0.36036E-03
  rms(prec ) = 0.55234E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9044
  2.5071  1.8030  1.0156  0.7510  0.6630  0.4679  0.4329  0.3130  0.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65302478
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.06344708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95138513
  PAW double counting   =     11047.05463044   -10740.85418529
  entropy T*S    EENTRO =        -0.02538514
  eigenvalues    EBANDS =      -442.57365591
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26266749 eV

  energy without entropy =      -80.23728235  energy(sigma->0) =      -80.24997492


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.9265: real time      2.9269
     EDDAV:  cpu time      1.9046: real time      1.9049
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3409: real time      0.3410
    MIXING:  cpu time      0.1040: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      5.3783: real time      5.3791

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.6575792E-05  (-0.2718887E-07)
 number of electron     127.0000013 magnetization       1.1468238
 augmentation part       37.9298108 magnetization       0.5955153

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037838 electrons x Angstroem
 Tr[quadrupol]      -637.341210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000237 eV
 added-field ion interaction         -0.472094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29457E-03    rms(broyden)= 0.29457E-03
  rms(prec ) = 0.47550E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9495
  2.5254  2.0330  1.1636  1.1636  0.6449  0.5527  0.5265  0.3836  0.3153  0.1864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.65033515
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38292.03047807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95120534
  PAW double counting   =     11047.07271776   -10740.87236997
  entropy T*S    EENTRO =        -0.02538739
  eigenvalues    EBANDS =      -442.60366246
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26267407 eV

  energy without entropy =      -80.23728668  energy(sigma->0) =      -80.24998038


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1005
    SETDIJ:  cpu time      2.9292: real time      2.9295
     EDDAV:  cpu time      1.9332: real time      1.9335
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3420
    MIXING:  cpu time      0.1152: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time      5.4208: real time      5.4215

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.8403003E-05  (-0.2317383E-07)
 number of electron     127.0000013 magnetization       1.1470099
 augmentation part       37.9298323 magnetization       0.5956512

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038173 electrons x Angstroem
 Tr[quadrupol]      -637.338955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000241 eV
 added-field ion interaction         -0.476273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24902E-03    rms(broyden)= 0.24901E-03
  rms(prec ) = 0.41395E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9434
  2.6203  2.1516  1.2328  1.2328  0.6583  0.6583  0.5332  0.1864  0.3147  0.4212
  0.3676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64615261
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38291.98496602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95099991
  PAW double counting   =     11047.09703532   -10740.89673024
  entropy T*S    EENTRO =        -0.02538822
  eigenvalues    EBANDS =      -442.64475140
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26268247 eV

  energy without entropy =      -80.23729425  energy(sigma->0) =      -80.24998836


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1131
    SETDIJ:  cpu time      2.9285: real time      2.9289
     EDDAV:  cpu time      1.8975: real time      1.8978
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3432: real time      0.3433
    MIXING:  cpu time      0.1171: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      5.4000: real time      5.4011

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6151837E-05  (-0.1935324E-07)
 number of electron     127.0000013 magnetization       1.1472427
 augmentation part       37.9298303 magnetization       0.5959463

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038471 electrons x Angstroem
 Tr[quadrupol]      -637.336953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000245 eV
 added-field ion interaction         -0.479989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22437E-03    rms(broyden)= 0.22437E-03
  rms(prec ) = 0.34490E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0028
  2.9698  2.3488  1.3921  1.3921  0.8961  0.6318  0.6318  0.5121  0.1864  0.3143
  0.3984  0.3598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64243213
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38291.94732345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95084557
  PAW double counting   =     11047.11587472   -10740.91554489
  entropy T*S    EENTRO =        -0.02538755
  eigenvalues    EBANDS =      -442.67855073
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26268862 eV

  energy without entropy =      -80.23730108  energy(sigma->0) =      -80.24999485


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9319: real time      2.9323
     EDDAV:  cpu time      1.9476: real time      1.9479
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3433: real time      0.3434
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      5.4543: real time      5.4551

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.6582617E-05  (-0.2584128E-07)
 number of electron     127.0000013 magnetization       1.1473810
 augmentation part       37.9298345 magnetization       0.5960666

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038889 electrons x Angstroem
 Tr[quadrupol]      -637.334185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000250 eV
 added-field ion interaction         -0.485204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16479E-03    rms(broyden)= 0.16478E-03
  rms(prec ) = 0.25875E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  3.4972  2.4688  1.4939  1.4939  1.0138  0.7107  0.7107  0.5789  0.1864  0.4725
  0.3143  0.3883  0.3479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63721190
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38291.89721957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95066367
  PAW double counting   =     11047.13637999   -10740.93604464
  entropy T*S    EENTRO =        -0.02538888
  eigenvalues    EBANDS =      -442.72326325
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26269521 eV

  energy without entropy =      -80.23730633  energy(sigma->0) =      -80.25000077


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      2.9296: real time      2.9307
     EDDAV:  cpu time      1.9531: real time      1.9535
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3563: real time      0.3563
    MIXING:  cpu time      0.1255: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time      5.4768: real time      5.4784

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3353547E-05  (-0.1310951E-07)
 number of electron     127.0000013 magnetization       1.1474779
 augmentation part       37.9298381 magnetization       0.5961065

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039164 electrons x Angstroem
 Tr[quadrupol]      -637.332364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000254 eV
 added-field ion interaction         -0.488641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10074E-03    rms(broyden)= 0.10074E-03
  rms(prec ) = 0.16422E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1275
  4.4166  2.5195  1.8917  1.2855  1.2855  0.8786  0.6897  0.5974  0.5454  0.1864
  0.4397  0.3146  0.3902  0.3443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63377194
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38291.86682174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95054531
  PAW double counting   =     11047.14235955   -10740.94203246
  entropy T*S    EENTRO =        -0.02539081
  eigenvalues    EBANDS =      -442.75009593
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26269856 eV

  energy without entropy =      -80.23730775  energy(sigma->0) =      -80.25000316


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1145: real time      0.1146
    SETDIJ:  cpu time      2.9352: real time      2.9356
     EDDAV:  cpu time      1.9689: real time      1.9693
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4003: real time      0.4004
    MIXING:  cpu time      0.1276: real time      0.1277
    --------------------------------------------
      LOOP:  cpu time      5.5474: real time      5.5484

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2020846E-05  (-0.7083238E-08)
 number of electron     127.0000013 magnetization       1.1475324
 augmentation part       37.9298440 magnetization       0.5961501

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039372 electrons x Angstroem
 Tr[quadrupol]      -637.330973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000257 eV
 added-field ion interaction         -0.491228 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56800E-04    rms(broyden)= 0.56798E-04
  rms(prec ) = 0.92247E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2004
  5.4937  2.5797  2.1542  1.3635  1.3635  0.8344  0.7727  0.6989  0.5869  0.1864
  0.4907  0.3145  0.4352  0.3863  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63118221
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38291.84615619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95046361
  PAW double counting   =     11047.13834330   -10740.93801618
  entropy T*S    EENTRO =        -0.02539213
  eigenvalues    EBANDS =      -442.76809076
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26270058 eV

  energy without entropy =      -80.23730846  energy(sigma->0) =      -80.25000452


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1145: real time      0.1146
    SETDIJ:  cpu time      2.9397: real time      2.9403
     EDDAV:  cpu time      1.9373: real time      1.9378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3530: real time      0.3531
    MIXING:  cpu time      0.1164: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time      5.4617: real time      5.4630

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1015011E-05  (-0.2713749E-08)
 number of electron     127.0000013 magnetization       1.1475486
 augmentation part       37.9298464 magnetization       0.5961794

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039498 electrons x Angstroem
 Tr[quadrupol]      -637.330098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000258 eV
 added-field ion interaction         -0.492804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36521E-04    rms(broyden)= 0.36520E-04
  rms(prec ) = 0.53226E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2233
  6.1362  2.6339  2.2941  1.4144  1.4144  0.8768  0.8768  0.7352  0.6001  0.1864
  0.5081  0.4814  0.3145  0.3871  0.3681  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62960380
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38291.83551369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95043260
  PAW double counting   =     11047.13463624   -10740.93431500
  entropy T*S    EENTRO =        -0.02539207
  eigenvalues    EBANDS =      -442.77711904
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26270160 eV

  energy without entropy =      -80.23730952  energy(sigma->0) =      -80.25000556


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0905
    SETDIJ:  cpu time      2.9295: real time      2.9298
     EDDAV:  cpu time      1.9140: real time      1.9143
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9347: real time      4.9354

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3896275E-06  (-0.7747428E-09)
 number of electron     127.0000013 magnetization       1.1475486
 augmentation part       37.9298464 magnetization       0.5961794

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039549 electrons x Angstroem
 Tr[quadrupol]      -637.329711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000259 eV
 added-field ion interaction         -0.493443 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62896499
  Ewald energy   TEWEN  =     28816.37699274
  -Hartree energ DENC   =    -38291.83229589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.95043508
  PAW double counting   =     11047.13223858   -10740.93192207
  entropy T*S    EENTRO =        -0.02539222
  eigenvalues    EBANDS =      -442.77969603
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26270199 eV

  energy without entropy =      -80.23730976  energy(sigma->0) =      -80.25000588


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




 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 -73.7420       2 -73.7509       3 -73.7503       4 -73.7747       5 -74.1272
       6 -73.9491       7 -74.1253       8 -74.1208       9 -74.6405      10 -73.6397
      11 -73.6381      12 -73.6262      13 -75.2115      14 -38.8118
 
 
 
 E-fermi :   0.0624     XC(G=0):  -5.6256     alpha+bet : -5.6950

 val. band max:        0.0414996252   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0634429634   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0219433382
 Fermi energy:         0.0623654846

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7746      1.00000
      2      -9.1795      1.00000
      3      -7.5894      1.00000
      4      -7.0815      1.00000
      5      -6.7820      1.00000
      6      -6.5972      1.00000
      7      -6.5820      1.00000
      8      -6.4920      1.00000
      9      -6.3624      1.00000
     10      -6.3597      1.00000
     11      -6.2974      1.00000
     12      -5.9224      1.00000
     13      -5.9180      1.00000
     14      -5.8527      1.00000
     15      -5.7808      1.00000
     16      -5.7662      1.00000
     17      -5.6804      1.00000
     18      -4.6726      1.00000
     19      -4.5513      1.00000
     20      -4.1396      1.00000
     21      -4.0062      1.00000
     22      -3.9732      1.00000
     23      -3.9134      1.00000
     24      -3.7694      1.00000
     25      -3.6433      1.00000
     26      -3.6424      1.00000
     27      -3.5248      1.00000
     28      -3.3287      1.00000
     29      -3.3238      1.00000
     30      -3.2016      1.00000
     31      -3.1997      1.00000
     32      -2.9876      1.00000
     33      -2.9328      1.00000
     34      -2.8657      1.00000
     35      -2.8549      1.00000
     36      -2.4260      1.00000
     37      -2.2672      1.00000
     38      -2.2278      1.00000
     39      -1.9251      1.00000
     40      -1.5569      1.00000
     41      -1.4532      1.00000
     42      -1.4188      1.00000
     43      -1.4044      1.00000
     44      -1.3690      1.00000
     45      -1.3480      1.00000
     46      -1.3092      1.00000
     47      -0.9362      1.00000
     48      -0.7757      1.00000
     49      -0.6901      1.00000
     50      -0.6293      1.00000
     51      -0.3791      1.00000
     52      -0.3423      1.00000
     53      -0.2692      1.00000
     54      -0.2108      1.00000
     55      -0.2040      1.00000
     56      -0.1223      1.00000
     57      -0.1089      1.00000
     58       0.0331      0.79610
     59       0.0634      0.48784
     60       0.0661      0.45771
     61       0.2063      0.00002
     62       0.2525      0.00000
     63       0.2567      0.00000
     64       0.3789      0.00000
     65       0.3796      0.00000
     66       0.3800      0.00000
     67       0.4673      0.00000
     68       0.9745      0.00000
     69       1.1373      0.00000
     70       1.2712      0.00000
     71       1.6066      0.00000
     72       2.7104      0.00000
     73       2.7394      0.00000
     74       2.7713      0.00000
     75       2.7809      0.00000
     76       2.8098      0.00000
     77       2.8463      0.00000
     78       5.2591      0.00000
     79       5.6497      0.00000
     80       5.8441      0.00000
     81       5.8681      0.00000
     82       5.9373      0.00000
     83       6.0584      0.00000
     84       6.0942      0.00000
     85       6.4218      0.00000
     86       6.4581      0.00000
     87       6.7912      0.00000
     88       6.8524      0.00000
     89       7.7484      0.00000
     90       7.9607      0.00000
     91       8.5483      0.00000
     92       9.1521      0.00000
     93       9.4306      0.00000
     94       9.8206      0.00000
     95      10.1466      0.00000
     96      10.6142      0.00000
     97      10.7902      0.00000
     98      10.9230      0.00000
     99      11.0225      0.00000
    100      11.0329      0.00000
    101      11.0874      0.00000
    102      11.1360      0.00000
    103      11.2547      0.00000
    104      11.5552      0.00000
    105      11.9793      0.00000
    106      12.0587      0.00000
    107      12.1300      0.00000
    108      12.2574      0.00000
    109      12.4450      0.00000
    110      12.5017      0.00000
    111      12.5855      0.00000
    112      12.7773      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7731      1.00000
      2      -7.4241      1.00000
      3      -7.3295      1.00000
      4      -6.6506      1.00000
      5      -6.0913      1.00000
      6      -6.0249      1.00000
      7      -5.7244      1.00000
      8      -5.6592      1.00000
      9      -5.5407      1.00000
     10      -5.5294      1.00000
     11      -5.3764      1.00000
     12      -5.3416      1.00000
     13      -5.0581      1.00000
     14      -5.0204      1.00000
     15      -4.8170      1.00000
     16      -4.7215      1.00000
     17      -4.6515      1.00000
     18      -4.6328      1.00000
     19      -4.4102      1.00000
     20      -4.3099      1.00000
     21      -4.2324      1.00000
     22      -4.1902      1.00000
     23      -4.1576      1.00000
     24      -4.1163      1.00000
     25      -3.9562      1.00000
     26      -3.7167      1.00000
     27      -3.6319      1.00000
     28      -3.5953      1.00000
     29      -3.5111      1.00000
     30      -3.3810      1.00000
     31      -3.3403      1.00000
     32      -3.3110      1.00000
     33      -3.1918      1.00000
     34      -3.0609      1.00000
     35      -3.0347      1.00000
     36      -2.9798      1.00000
     37      -2.9549      1.00000
     38      -2.9243      1.00000
     39      -2.8412      1.00000
     40      -2.6643      1.00000
     41      -2.6392      1.00000
     42      -2.5408      1.00000
     43      -2.4285      1.00000
     44      -2.1895      1.00000
     45      -2.1677      1.00000
     46      -2.0872      1.00000
     47      -1.8586      1.00000
     48      -1.8443      1.00000
     49      -1.7644      1.00000
     50      -1.7432      1.00000
     51      -1.6418      1.00000
     52      -1.5959      1.00000
     53      -1.5585      1.00000
     54      -1.4702      1.00000
     55      -1.4469      1.00000
     56      -1.3031      1.00000
     57      -0.9279      1.00000
     58      -0.8871      1.00000
     59      -0.8367      1.00000
     60      -0.7418      1.00000
     61      -0.5465      1.00000
     62      -0.4758      1.00000
     63      -0.2192      1.00000
     64      -0.1374      1.00000
     65      -0.0488      0.99917
     66       0.0342      0.78715
     67       0.1072      0.10214
     68       0.4706      0.00000
     69       1.4971      0.00000
     70       2.0332      0.00000
     71       2.1201      0.00000
     72       2.1761      0.00000
     73       3.0072      0.00000
     74       3.0133      0.00000
     75       4.5300      0.00000
     76       4.6833      0.00000
     77       4.8152      0.00000
     78       5.4431      0.00000
     79       6.3726      0.00000
     80       6.8444      0.00000
     81       7.2797      0.00000
     82       7.3976      0.00000
     83       7.4773      0.00000
     84       7.5940      0.00000
     85       7.8042      0.00000
     86       7.9211      0.00000
     87       7.9775      0.00000
     88       8.0080      0.00000
     89       8.2828      0.00000
     90       8.5758      0.00000
     91       9.1583      0.00000
     92       9.4331      0.00000
     93       9.4789      0.00000
     94       9.6382      0.00000
     95       9.7179      0.00000
     96       9.8716      0.00000
     97      10.0046      0.00000
     98      10.0784      0.00000
     99      10.5061      0.00000
    100      10.6394      0.00000
    101      10.9575      0.00000
    102      11.0961      0.00000
    103      11.4454      0.00000
    104      11.5440      0.00000
    105      11.8634      0.00000
    106      12.1026      0.00000
    107      12.2530      0.00000
    108      12.5228      0.00000
    109      12.5837      0.00000
    110      12.7109      0.00000
    111      12.7859      0.00000
    112      12.8497      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7731      1.00000
      2      -7.4210      1.00000
      3      -7.3350      1.00000
      4      -6.6346      1.00000
      5      -6.0801      1.00000
      6      -6.0607      1.00000
      7      -5.6923      1.00000
      8      -5.6256      1.00000
      9      -5.5341      1.00000
     10      -5.5163      1.00000
     11      -5.3802      1.00000
     12      -5.3304      1.00000
     13      -5.0688      1.00000
     14      -5.0202      1.00000
     15      -4.9194      1.00000
     16      -4.7462      1.00000
     17      -4.6544      1.00000
     18      -4.6169      1.00000
     19      -4.4428      1.00000
     20      -4.3276      1.00000
     21      -4.2204      1.00000
     22      -4.1841      1.00000
     23      -4.1420      1.00000
     24      -4.1042      1.00000
     25      -3.8707      1.00000
     26      -3.7285      1.00000
     27      -3.6273      1.00000
     28      -3.6020      1.00000
     29      -3.5010      1.00000
     30      -3.3795      1.00000
     31      -3.3636      1.00000
     32      -3.3190      1.00000
     33      -3.1988      1.00000
     34      -3.0619      1.00000
     35      -3.0234      1.00000
     36      -2.9925      1.00000
     37      -2.9527      1.00000
     38      -2.9137      1.00000
     39      -2.8171      1.00000
     40      -2.6763      1.00000
     41      -2.6319      1.00000
     42      -2.5374      1.00000
     43      -2.5180      1.00000
     44      -2.1880      1.00000
     45      -2.1688      1.00000
     46      -2.0676      1.00000
     47      -1.8650      1.00000
     48      -1.8453      1.00000
     49      -1.7539      1.00000
     50      -1.7417      1.00000
     51      -1.6422      1.00000
     52      -1.6045      1.00000
     53      -1.5337      1.00000
     54      -1.4721      1.00000
     55      -1.4699      1.00000
     56      -1.3004      1.00000
     57      -0.9250      1.00000
     58      -0.8728      1.00000
     59      -0.8302      1.00000
     60      -0.7483      1.00000
     61      -0.5355      1.00000
     62      -0.4654      1.00000
     63      -0.2299      1.00000
     64      -0.1474      1.00000
     65      -0.0562      0.99960
     66       0.0247      0.85667
     67       0.1258      0.03633
     68       0.4881      0.00000
     69       1.5020      0.00000
     70       2.0345      0.00000
     71       2.1200      0.00000
     72       2.1808      0.00000
     73       3.0044      0.00000
     74       3.0121      0.00000
     75       4.5042      0.00000
     76       4.7108      0.00000
     77       4.8121      0.00000
     78       5.4644      0.00000
     79       6.3840      0.00000
     80       6.8397      0.00000
     81       7.2838      0.00000
     82       7.4364      0.00000
     83       7.4954      0.00000
     84       7.5962      0.00000
     85       7.7935      0.00000
     86       7.9460      0.00000
     87       7.9757      0.00000
     88       7.9832      0.00000
     89       8.2973      0.00000
     90       8.5240      0.00000
     91       9.0969      0.00000
     92       9.3954      0.00000
     93       9.5203      0.00000
     94       9.6445      0.00000
     95       9.7112      0.00000
     96       9.8978      0.00000
     97      10.0051      0.00000
     98      10.0203      0.00000
     99      10.4764      0.00000
    100      10.6418      0.00000
    101      10.9668      0.00000
    102      11.0826      0.00000
    103      11.3573      0.00000
    104      11.6099      0.00000
    105      11.9143      0.00000
    106      12.1450      0.00000
    107      12.2965      0.00000
    108      12.4933      0.00000
    109      12.6846      0.00000
    110      12.7138      0.00000
    111      12.7575      0.00000
    112      12.8404      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7733      1.00000
      2      -7.4225      1.00000
      3      -7.3279      1.00000
      4      -6.6321      1.00000
      5      -6.0977      1.00000
      6      -6.0567      1.00000
      7      -5.7064      1.00000
      8      -5.6460      1.00000
      9      -5.5388      1.00000
     10      -5.5175      1.00000
     11      -5.3896      1.00000
     12      -5.3040      1.00000
     13      -5.0603      1.00000
     14      -5.0159      1.00000
     15      -4.8631      1.00000
     16      -4.7491      1.00000
     17      -4.6585      1.00000
     18      -4.6090      1.00000
     19      -4.4342      1.00000
     20      -4.2837      1.00000
     21      -4.2422      1.00000
     22      -4.1840      1.00000
     23      -4.1358      1.00000
     24      -4.0410      1.00000
     25      -3.9619      1.00000
     26      -3.7996      1.00000
     27      -3.6152      1.00000
     28      -3.5787      1.00000
     29      -3.4861      1.00000
     30      -3.3797      1.00000
     31      -3.3523      1.00000
     32      -3.3132      1.00000
     33      -3.1884      1.00000
     34      -3.0569      1.00000
     35      -3.0325      1.00000
     36      -3.0048      1.00000
     37      -2.9540      1.00000
     38      -2.9231      1.00000
     39      -2.8096      1.00000
     40      -2.6801      1.00000
     41      -2.6559      1.00000
     42      -2.5652      1.00000
     43      -2.5342      1.00000
     44      -2.2238      1.00000
     45      -2.1778      1.00000
     46      -2.1537      1.00000
     47      -1.8622      1.00000
     48      -1.8298      1.00000
     49      -1.7660      1.00000
     50      -1.7420      1.00000
     51      -1.6358      1.00000
     52      -1.5973      1.00000
     53      -1.4727      1.00000
     54      -1.4680      1.00000
     55      -1.4270      1.00000
     56      -1.0650      1.00000
     57      -1.0478      1.00000
     58      -0.9079      1.00000
     59      -0.8552      1.00000
     60      -0.8252      1.00000
     61      -0.5156      1.00000
     62      -0.3739      1.00000
     63      -0.2243      1.00000
     64      -0.1853      1.00000
     65      -0.0547      0.99954
     66       0.0415      0.72246
     67       0.1204      0.05041
     68       0.4760      0.00000
     69       1.5418      0.00000
     70       2.0241      0.00000
     71       2.1113      0.00000
     72       2.1303      0.00000
     73       2.9740      0.00000
     74       3.0224      0.00000
     75       4.5014      0.00000
     76       4.6357      0.00000
     77       4.8169      0.00000
     78       5.4318      0.00000
     79       6.4459      0.00000
     80       6.7566      0.00000
     81       7.4091      0.00000
     82       7.4394      0.00000
     83       7.4629      0.00000
     84       7.4867      0.00000
     85       7.7416      0.00000
     86       7.9430      0.00000
     87       7.9789      0.00000
     88       8.0052      0.00000
     89       8.3005      0.00000
     90       8.6708      0.00000
     91       9.1537      0.00000
     92       9.3652      0.00000
     93       9.5448      0.00000
     94       9.7081      0.00000
     95       9.7790      0.00000
     96       9.8082      0.00000
     97       9.9850      0.00000
     98      10.2294      0.00000
     99      10.4956      0.00000
    100      10.6912      0.00000
    101      11.0376      0.00000
    102      11.1875      0.00000
    103      11.4389      0.00000
    104      11.6762      0.00000
    105      11.8476      0.00000
    106      12.0859      0.00000
    107      12.3733      0.00000
    108      12.4185      0.00000
    109      12.5910      0.00000
    110      12.6979      0.00000
    111      12.8181      0.00000
    112      12.8575      0.00000
 Fermi energy:         0.0623654846

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7620      1.00000
      2      -9.1631      1.00000
      3      -7.5823      1.00000
      4      -7.0363      1.00000
      5      -6.7457      1.00000
      6      -6.5139      1.00000
      7      -6.4918      1.00000
      8      -6.4293      1.00000
      9      -6.3296      1.00000
     10      -6.3272      1.00000
     11      -6.2613      1.00000
     12      -5.9044      1.00000
     13      -5.9005      1.00000
     14      -5.8349      1.00000
     15      -5.7242      1.00000
     16      -5.7083      1.00000
     17      -5.6227      1.00000
     18      -4.6491      1.00000
     19      -4.5307      1.00000
     20      -4.1154      1.00000
     21      -3.9556      1.00000
     22      -3.9108      1.00000
     23      -3.8457      1.00000
     24      -3.6941      1.00000
     25      -3.5206      1.00000
     26      -3.5184      1.00000
     27      -3.4632      1.00000
     28      -3.2756      1.00000
     29      -3.2683      1.00000
     30      -3.1759      1.00000
     31      -3.1735      1.00000
     32      -2.9620      1.00000
     33      -2.8659      1.00000
     34      -2.8007      1.00000
     35      -2.7957      1.00000
     36      -2.3901      1.00000
     37      -2.2439      1.00000
     38      -2.2026      1.00000
     39      -1.8558      1.00000
     40      -1.5250      1.00000
     41      -1.4064      1.00000
     42      -1.3494      1.00000
     43      -1.3335      1.00000
     44      -1.3265      1.00000
     45      -1.2886      1.00000
     46      -1.2371      1.00000
     47      -0.8925      1.00000
     48      -0.7448      1.00000
     49      -0.6607      1.00000
     50      -0.5832      1.00000
     51      -0.3106      1.00000
     52      -0.2774      1.00000
     53      -0.2146      1.00000
     54      -0.1626      1.00000
     55      -0.1538      1.00000
     56      -0.0584      0.99968
     57      -0.0435      0.99862
     58       0.1917      0.00013
     59       0.2018      0.00004
     60       0.2077      0.00002
     61       0.2548      0.00000
     62       0.2876      0.00000
     63       0.2920      0.00000
     64       0.4232      0.00000
     65       0.4592      0.00000
     66       0.4631      0.00000
     67       0.4902      0.00000
     68       0.9923      0.00000
     69       1.1447      0.00000
     70       1.2815      0.00000
     71       1.6225      0.00000
     72       2.7428      0.00000
     73       2.7824      0.00000
     74       2.8111      0.00000
     75       2.8222      0.00000
     76       2.8658      0.00000
     77       2.8865      0.00000
     78       5.2650      0.00000
     79       5.6513      0.00000
     80       5.8660      0.00000
     81       5.8969      0.00000
     82       5.9969      0.00000
     83       6.0854      0.00000
     84       6.1193      0.00000
     85       6.4517      0.00000
     86       6.4860      0.00000
     87       6.8387      0.00000
     88       6.9038      0.00000
     89       7.7797      0.00000
     90       7.9614      0.00000
     91       8.5669      0.00000
     92       9.1635      0.00000
     93       9.4430      0.00000
     94       9.8338      0.00000
     95      10.1720      0.00000
     96      10.6337      0.00000
     97      10.8069      0.00000
     98      10.9335      0.00000
     99      11.0286      0.00000
    100      11.0384      0.00000
    101      11.0929      0.00000
    102      11.1402      0.00000
    103      11.2621      0.00000
    104      11.5611      0.00000
    105      11.9841      0.00000
    106      12.0580      0.00000
    107      12.1295      0.00000
    108      12.2580      0.00000
    109      12.4451      0.00000
    110      12.5018      0.00000
    111      12.5868      0.00000
    112      12.7706      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7605      1.00000
      2      -7.4040      1.00000
      3      -7.3071      1.00000
      4      -6.6393      1.00000
      5      -6.0709      1.00000
      6      -6.0003      1.00000
      7      -5.6739      1.00000
      8      -5.5922      1.00000
      9      -5.5028      1.00000
     10      -5.4838      1.00000
     11      -5.3312      1.00000
     12      -5.2951      1.00000
     13      -4.9728      1.00000
     14      -4.9160      1.00000
     15      -4.7632      1.00000
     16      -4.6769      1.00000
     17      -4.6126      1.00000
     18      -4.5946      1.00000
     19      -4.3757      1.00000
     20      -4.2805      1.00000
     21      -4.1602      1.00000
     22      -4.1290      1.00000
     23      -4.0963      1.00000
     24      -4.0638      1.00000
     25      -3.8905      1.00000
     26      -3.6635      1.00000
     27      -3.6003      1.00000
     28      -3.5467      1.00000
     29      -3.4725      1.00000
     30      -3.3316      1.00000
     31      -3.3112      1.00000
     32      -3.2591      1.00000
     33      -3.1654      1.00000
     34      -3.0195      1.00000
     35      -2.9997      1.00000
     36      -2.9371      1.00000
     37      -2.9185      1.00000
     38      -2.8889      1.00000
     39      -2.7933      1.00000
     40      -2.6200      1.00000
     41      -2.5710      1.00000
     42      -2.4613      1.00000
     43      -2.3977      1.00000
     44      -2.1084      1.00000
     45      -2.0598      1.00000
     46      -2.0071      1.00000
     47      -1.8171      1.00000
     48      -1.7985      1.00000
     49      -1.7252      1.00000
     50      -1.6918      1.00000
     51      -1.6031      1.00000
     52      -1.5398      1.00000
     53      -1.5254      1.00000
     54      -1.4192      1.00000
     55      -1.3835      1.00000
     56      -1.2418      1.00000
     57      -0.8700      1.00000
     58      -0.7991      1.00000
     59      -0.7899      1.00000
     60      -0.6821      1.00000
     61      -0.5000      1.00000
     62      -0.4143      1.00000
     63      -0.1656      1.00000
     64      -0.0826      0.99998
     65       0.0225      0.87044
     66       0.1578      0.00348
     67       0.2018      0.00004
     68       0.5237      0.00000
     69       1.5468      0.00000
     70       2.1066      0.00000
     71       2.1850      0.00000
     72       2.2272      0.00000
     73       3.0319      0.00000
     74       3.0492      0.00000
     75       4.5518      0.00000
     76       4.7145      0.00000
     77       4.8531      0.00000
     78       5.4774      0.00000
     79       6.3827      0.00000
     80       6.8512      0.00000
     81       7.2796      0.00000
     82       7.4362      0.00000
     83       7.5114      0.00000
     84       7.6015      0.00000
     85       7.8108      0.00000
     86       7.9224      0.00000
     87       7.9923      0.00000
     88       8.0300      0.00000
     89       8.3068      0.00000
     90       8.5987      0.00000
     91       9.1680      0.00000
     92       9.4463      0.00000
     93       9.4930      0.00000
     94       9.6471      0.00000
     95       9.7325      0.00000
     96       9.8784      0.00000
     97      10.0117      0.00000
     98      10.0844      0.00000
     99      10.5136      0.00000
    100      10.6471      0.00000
    101      10.9581      0.00000
    102      11.0961      0.00000
    103      11.4543      0.00000
    104      11.5529      0.00000
    105      11.8722      0.00000
    106      12.1194      0.00000
    107      12.2697      0.00000
    108      12.5331      0.00000
    109      12.5934      0.00000
    110      12.7193      0.00000
    111      12.8021      0.00000
    112      12.8642      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7605      1.00000
      2      -7.4013      1.00000
      3      -7.3128      1.00000
      4      -6.6235      1.00000
      5      -6.0606      1.00000
      6      -6.0344      1.00000
      7      -5.6386      1.00000
      8      -5.5642      1.00000
      9      -5.4963      1.00000
     10      -5.4710      1.00000
     11      -5.3354      1.00000
     12      -5.2841      1.00000
     13      -4.9899      1.00000
     14      -4.9144      1.00000
     15      -4.8606      1.00000
     16      -4.7036      1.00000
     17      -4.6168      1.00000
     18      -4.5787      1.00000
     19      -4.3898      1.00000
     20      -4.2987      1.00000
     21      -4.1485      1.00000
     22      -4.1251      1.00000
     23      -4.1109      1.00000
     24      -4.0215      1.00000
     25      -3.8101      1.00000
     26      -3.6827      1.00000
     27      -3.6018      1.00000
     28      -3.5476      1.00000
     29      -3.4627      1.00000
     30      -3.3347      1.00000
     31      -3.3255      1.00000
     32      -3.2647      1.00000
     33      -3.1721      1.00000
     34      -3.0208      1.00000
     35      -2.9884      1.00000
     36      -2.9509      1.00000
     37      -2.9160      1.00000
     38      -2.8775      1.00000
     39      -2.7679      1.00000
     40      -2.6313      1.00000
     41      -2.5693      1.00000
     42      -2.4863      1.00000
     43      -2.4588      1.00000
     44      -2.0999      1.00000
     45      -2.0575      1.00000
     46      -1.9934      1.00000
     47      -1.8196      1.00000
     48      -1.8003      1.00000
     49      -1.7269      1.00000
     50      -1.6790      1.00000
     51      -1.6043      1.00000
     52      -1.5504      1.00000
     53      -1.4989      1.00000
     54      -1.4222      1.00000
     55      -1.4039      1.00000
     56      -1.2389      1.00000
     57      -0.8675      1.00000
     58      -0.7855      1.00000
     59      -0.7826      1.00000
     60      -0.6890      1.00000
     61      -0.4882      1.00000
     62      -0.4038      1.00000
     63      -0.1787      1.00000
     64      -0.0906      0.99999
     65       0.0132      0.91799
     66       0.1512      0.00599
     67       0.2140      0.00001
     68       0.5420      0.00000
     69       1.5529      0.00000
     70       2.1081      0.00000
     71       2.1814      0.00000
     72       2.2329      0.00000
     73       3.0265      0.00000
     74       3.0498      0.00000
     75       4.5272      0.00000
     76       4.7428      0.00000
     77       4.8485      0.00000
     78       5.4961      0.00000
     79       6.3969      0.00000
     80       6.8450      0.00000
     81       7.2862      0.00000
     82       7.4739      0.00000
     83       7.5297      0.00000
     84       7.6015      0.00000
     85       7.8004      0.00000
     86       7.9489      0.00000
     87       7.9894      0.00000
     88       8.0048      0.00000
     89       8.3214      0.00000
     90       8.5461      0.00000
     91       9.1108      0.00000
     92       9.4082      0.00000
     93       9.5335      0.00000
     94       9.6563      0.00000
     95       9.7221      0.00000
     96       9.9031      0.00000
     97      10.0139      0.00000
     98      10.0250      0.00000
     99      10.4836      0.00000
    100      10.6507      0.00000
    101      10.9704      0.00000
    102      11.0801      0.00000
    103      11.3616      0.00000
    104      11.6197      0.00000
    105      11.9283      0.00000
    106      12.1622      0.00000
    107      12.3083      0.00000
    108      12.5042      0.00000
    109      12.6932      0.00000
    110      12.7235      0.00000
    111      12.7705      0.00000
    112      12.8589      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.7607      1.00000
      2      -7.4027      1.00000
      3      -7.3061      1.00000
      4      -6.6206      1.00000
      5      -6.0795      1.00000
      6      -6.0313      1.00000
      7      -5.6563      1.00000
      8      -5.5832      1.00000
      9      -5.4986      1.00000
     10      -5.4739      1.00000
     11      -5.3451      1.00000
     12      -5.2572      1.00000
     13      -4.9742      1.00000
     14      -4.9113      1.00000
     15      -4.8080      1.00000
     16      -4.7072      1.00000
     17      -4.6178      1.00000
     18      -4.5713      1.00000
     19      -4.3925      1.00000
     20      -4.2314      1.00000
     21      -4.1864      1.00000
     22      -4.1175      1.00000
     23      -4.0989      1.00000
     24      -3.9727      1.00000
     25      -3.9110      1.00000
     26      -3.7424      1.00000
     27      -3.5860      1.00000
     28      -3.5226      1.00000
     29      -3.4527      1.00000
     30      -3.3275      1.00000
     31      -3.3238      1.00000
     32      -3.2594      1.00000
     33      -3.1623      1.00000
     34      -3.0145      1.00000
     35      -2.9939      1.00000
     36      -2.9627      1.00000
     37      -2.9172      1.00000
     38      -2.8880      1.00000
     39      -2.7607      1.00000
     40      -2.6434      1.00000
     41      -2.6078      1.00000
     42      -2.5170      1.00000
     43      -2.4551      1.00000
     44      -2.1655      1.00000
     45      -2.0748      1.00000
     46      -2.0285      1.00000
     47      -1.8099      1.00000
     48      -1.7961      1.00000
     49      -1.7170      1.00000
     50      -1.6971      1.00000
     51      -1.5991      1.00000
     52      -1.5410      1.00000
     53      -1.4170      1.00000
     54      -1.4137      1.00000
     55      -1.3864      1.00000
     56      -1.0017      1.00000
     57      -0.9860      1.00000
     58      -0.8430      1.00000
     59      -0.7773      1.00000
     60      -0.7755      1.00000
     61      -0.4626      1.00000
     62      -0.3252      1.00000
     63      -0.1700      1.00000
     64      -0.1265      1.00000
     65       0.0159      0.90540
     66       0.1594      0.00304
     67       0.2114      0.00001
     68       0.5292      0.00000
     69       1.5911      0.00000
     70       2.0846      0.00000
     71       2.1739      0.00000
     72       2.1906      0.00000
     73       2.9955      0.00000
     74       3.0600      0.00000
     75       4.5283      0.00000
     76       4.6589      0.00000
     77       4.8550      0.00000
     78       5.4674      0.00000
     79       6.4584      0.00000
     80       6.7636      0.00000
     81       7.4185      0.00000
     82       7.4465      0.00000
     83       7.4906      0.00000
     84       7.5197      0.00000
     85       7.7466      0.00000
     86       7.9446      0.00000
     87       7.9964      0.00000
     88       8.0291      0.00000
     89       8.3244      0.00000
     90       8.6962      0.00000
     91       9.1592      0.00000
     92       9.3799      0.00000
     93       9.5617      0.00000
     94       9.7193      0.00000
     95       9.7899      0.00000
     96       9.8120      0.00000
     97       9.9928      0.00000
     98      10.2353      0.00000
     99      10.5020      0.00000
    100      10.7002      0.00000
    101      11.0352      0.00000
    102      11.1871      0.00000
    103      11.4493      0.00000
    104      11.6868      0.00000
    105      11.8573      0.00000
    106      12.1022      0.00000
    107      12.3879      0.00000
    108      12.4274      0.00000
    109      12.6045      0.00000
    110      12.7055      0.00000
    111      12.8315      0.00000
    112      12.8759      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  -6.706   0.003
 -0.003   0.003  -6.607   0.006  -0.003  -0.003   0.003  -6.693
 -0.006  -0.002   0.006  -6.621   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  -6.502   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  -6.854   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  -6.605   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  -0.009  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.275  -0.004  -0.000   0.019
 -0.064   0.070   4.468   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  -2.657  -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  -0.009   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   0.094  -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  -2.657  -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  -1.717  -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   0.005  -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   0.093   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   0.081   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.002   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  -0.002   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)         0.132        -0.130
    CHARGE:  cpu time      0.4238: real time      0.4241
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7325: real time      2.7327
    STRESS:  cpu time      4.6777: real time      4.6788
    FORCOR:  cpu time      0.0667: real time      0.0667
    FORHAR:  cpu time      0.0141: real time      0.0141
    MIXING:  cpu time      0.1400: real time      0.1401
    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   35563.83707 35484.61950-42232.09320     0.04574    -0.21605    23.57125
  Hartree 37566.52867 37551.23028-36825.93547     0.12854     0.04932     3.65673
  E(xc)    -562.74930  -563.12509  -568.80431     0.00307    -0.01076     0.11742
  Local  -75343.58324-75272.73331 76727.32404    -0.33779    -0.09172   -20.92597
  n-local    19.56887    19.62041    19.40603     0.04207     0.00024    -0.21730
  augment   623.11957   624.80665   665.83242    -0.06710     0.09484    -0.46868
  Kinetic  1842.47769  1865.72215  1953.00249     0.20497     0.22162    -5.94590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.67801   -18.73675     9.85466     0.01951     0.04750    -0.21246
  in kB     -57.70927   -54.94886    28.90056     0.05721     0.13930    -0.62308
  external pressure =      -27.92 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
 -----------------------------------------------------------------------------------------------
   0.625E-01 0.206E-01 0.187E+04   -.102E+00 -.409E-01 -.187E+04   0.262E-01 0.160E-01 -.118E+01   -.451E-04 0.611E-04 0.132E-02
   -.464E-01 -.186E-01 0.187E+04   0.101E+00 -.352E-01 -.187E+04   -.307E-01 0.336E-01 -.118E+01   0.453E-04 0.162E-04 0.135E-02
   -.286E-01 -.436E-01 0.187E+04   0.472E-02 0.969E-01 -.187E+04   0.156E-01 -.327E-01 -.125E+01   -.387E-04 -.125E-04 0.128E-02
   0.475E-01 0.676E-02 0.187E+04   -.573E-02 -.202E-01 -.187E+04   -.204E-01 0.946E-02 -.232E+01   0.384E-04 -.637E-04 0.131E-02
   0.417E+00 0.166E+01 0.117E+03   -.429E+00 -.205E+01 -.116E+03   -.175E-02 0.394E+00 0.924E+00   -.151E-05 0.244E-04 0.257E-02
   -.649E-01 -.441E+00 0.117E+03   0.813E-01 0.422E+00 -.117E+03   -.187E-01 0.362E-01 0.992E+00   0.414E-05 0.822E-05 0.260E-02
   -.162E+01 -.853E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.332E+00 -.228E+00 0.795E+00   -.141E-04 -.150E-04 0.256E-02
   0.200E+01 -.555E+00 0.117E+03   -.229E+01 0.730E+00 -.117E+03   0.278E+00 -.190E+00 0.903E+00   0.976E-05 -.153E-04 0.257E-02
   -.429E+00 0.551E+00 -.148E+04   0.605E+00 -.541E+00 0.148E+04   -.170E+00 -.252E-02 -.231E+01   -.113E-04 0.478E-04 0.181E-02
   -.180E+01 -.146E+01 -.160E+04   0.166E+01 0.138E+01 0.160E+04   0.155E+00 0.852E-01 0.637E+00   0.214E-04 0.611E-05 0.181E-02
   -.154E+01 0.963E-01 -.160E+04   0.143E+01 -.776E-01 0.160E+04   0.106E+00 -.707E-02 0.102E+01   -.440E-04 -.161E-04 0.174E-02
   0.132E+01 0.138E+01 -.161E+04   -.129E+01 -.127E+01 0.161E+04   -.344E-01 -.116E+00 0.100E+01   0.389E-04 -.407E-04 0.178E-02
   0.458E+02 -.104E+01 -.139E+04   -.835E+02 0.179E+01 0.140E+04   0.383E+02 -.762E+00 -.119E+02   -.143E-03 0.302E-05 0.375E-04
   -.752E+02 0.133E+01 -.247E+03   0.818E+02 -.145E+01 0.250E+03   -.724E+01 0.130E+00 -.259E+01   0.243E-05 -.760E-08 -.340E-04
 -----------------------------------------------------------------------------------------------
   -.310E+02 0.634E+00 0.164E+02   -.142E-13 -.777E-14 0.000E+00   0.310E+02 -.634E+00 -.164E+02   -.137E-03 0.357E-05 0.227E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013335     -0.004256     -0.946107
      4.15779      0.80017      8.00000         0.024014     -0.020126     -0.928696
      2.77186      3.20067      8.00000        -0.008368      0.020606     -0.995766
      5.54372      3.20067      8.00000         0.021420     -0.004051     -1.573844
      5.54372      1.60033     10.26321        -0.013372      0.003957      1.159139
      2.77186      1.60033     10.26321        -0.002210      0.016718      0.988472
      6.92965      4.00083     10.26321        -0.002756     -0.008739      1.152277
      4.15779      4.00083     10.26321        -0.013014     -0.015157      1.118876
      5.52556      0.00477     12.73225         0.005902      0.006712      0.005979
      2.75218      0.00320     12.66015         0.011736      0.000915      0.007482
      6.90987      2.40635     12.66346        -0.004162      0.011647      0.006592
      4.14121      2.40687     12.66676        -0.007258     -0.008244      0.006546
      5.45011      0.01267     14.71877         0.584174     -0.009098      0.199774
      3.62244      4.79663     15.02923        -0.582771      0.009116     -0.200727
 -----------------------------------------------------------------------------------
    total drift:                               -0.000090      0.000027      0.000047


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26270199 eV

  energy  without entropy=      -80.23730976  energy(sigma->0) =      -80.25000588
 d Force =-0.1683222E-02[-0.574E-02, 0.238E-02]  d Energy =-0.1702045E-02 0.188E-04
 d Force = 0.2230394E+02[ 0.223E+02, 0.223E+02]  d Ewald  = 0.2230407E+02-0.135E-03
 


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


    POTLOK:  cpu time      3.0707: real time      3.0710


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


 Finite differences progress:
  Degree of freedom:   4/  6
  Displacement:        1/  2
  Total:               7/ 12
      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2973: real time      0.2974
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3342: real time      0.3342
     LOOP+:  cpu time    115.7497: real time    115.7715


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0895: real time      0.0896
    SETDIJ:  cpu time      2.9276: real time      2.9284
     EDDAV:  cpu time      2.3464: real time      2.3469
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3550: real time      0.3550
    MIXING:  cpu time      0.0920: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time      5.8112: real time      5.8127

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1910090E-02  (-0.2525165E-01)
 number of electron     127.0000012 magnetization       1.1481965
 augmentation part       37.9341147 magnetization       0.5935043

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039586 electrons x Angstroem
 Tr[quadrupol]      -637.279069

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000260 eV
 added-field ion interaction         -0.493902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40687E-01    rms(broyden)= 0.40673E-01
  rms(prec ) = 0.44361E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62850500
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.09490167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01372050
  PAW double counting   =     11047.13036091   -10740.93004406
  entropy T*S    EENTRO =        -0.02520059
  eigenvalues    EBANDS =      -444.10788632
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26461169 eV

  energy without entropy =      -80.23941109  energy(sigma->0) =      -80.25201139


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




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


    POTLOK:  cpu time      0.0903: real time      0.0904
    SETDIJ:  cpu time      2.9296: real time      2.9301
     EDDAV:  cpu time      2.6416: real time      2.6421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3425: real time      0.3425
    MIXING:  cpu time      0.0927: real time      0.0927
    --------------------------------------------
      LOOP:  cpu time      6.0975: real time      6.0986

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.9724533E-03  (-0.9770057E-03)
 number of electron     127.0000012 magnetization       1.1493064
 augmentation part       37.9426834 magnetization       0.5907395

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.047650 electrons x Angstroem
 Tr[quadrupol]      -637.240463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000376 eV
 added-field ion interaction         -0.594510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33357E-01    rms(broyden)= 0.33338E-01
  rms(prec ) = 0.40528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  0.5242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52778048
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38292.82380395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.06487925
  PAW double counting   =     11049.84760555   -10743.67039381
  entropy T*S    EENTRO =        -0.02544825
  eigenvalues    EBANDS =      -444.30509306
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26363923 eV

  energy without entropy =      -80.23819098  energy(sigma->0) =      -80.25091511


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.9283: real time      2.9287
     EDDAV:  cpu time      2.3349: real time      2.3352
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3639: real time      0.3640
    MIXING:  cpu time      0.0936: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time      5.8223: real time      5.8231

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4695361E-03  (-0.5834516E-03)
 number of electron     127.0000012 magnetization       1.1490932
 augmentation part       37.9401041 magnetization       0.6030957

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.032684 electrons x Angstroem
 Tr[quadrupol]      -637.269509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000177 eV
 added-field ion interaction         -0.407784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35737E-01    rms(broyden)= 0.35736E-01
  rms(prec ) = 0.49876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4597
  0.6415  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.71470581
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.31958579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05321125
  PAW double counting   =     11051.57461291   -10745.38910085
  entropy T*S    EENTRO =        -0.02588795
  eigenvalues    EBANDS =      -443.99289870
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26410877 eV

  energy without entropy =      -80.23822082  energy(sigma->0) =      -80.25116480


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9277: real time      2.9282
     EDDAV:  cpu time      2.2935: real time      2.2938
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3446: real time      0.3447
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      5.7726: real time      5.7736

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1708764E-02  (-0.3405587E-03)
 number of electron     127.0000012 magnetization       1.1486361
 augmentation part       37.9365207 magnetization       0.5990631

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042944 electrons x Angstroem
 Tr[quadrupol]      -637.271704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000305 eV
 added-field ion interaction         -0.535798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18192E-01    rms(broyden)= 0.18192E-01
  rms(prec ) = 0.20828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4767
  0.8705  0.3471  0.2125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.58656294
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.50936046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05209347
  PAW double counting   =     11052.33079328   -10746.14289083
  entropy T*S    EENTRO =        -0.02508560
  eigenvalues    EBANDS =      -443.67534737
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26240001 eV

  energy without entropy =      -80.23731441  energy(sigma->0) =      -80.24985721


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1055: real time      0.1056
    SETDIJ:  cpu time      2.9473: real time      2.9483
     EDDAV:  cpu time      2.3394: real time      2.3398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3511: real time      0.3512
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      5.8401: real time      5.8418

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1432838E-03  (-0.4422130E-04)
 number of electron     127.0000012 magnetization       1.1493309
 augmentation part       37.9372451 magnetization       0.5931397

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039911 electrons x Angstroem
 Tr[quadrupol]      -637.268448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000264 eV
 added-field ion interaction         -0.497960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13020E-01    rms(broyden)= 0.13020E-01
  rms(prec ) = 0.13796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.1313  0.6268  0.3225  0.1890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62444237
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.39818906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05270497
  PAW double counting   =     11053.25684493   -10747.07026264
  entropy T*S    EENTRO =        -0.02561557
  eigenvalues    EBANDS =      -443.82301627
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26225672 eV

  energy without entropy =      -80.23664116  energy(sigma->0) =      -80.24944894


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.9361: real time      2.9366
     EDDAV:  cpu time      2.3489: real time      2.3494
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3421
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      5.8257: real time      5.8269

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3678463E-04  (-0.1411803E-04)
 number of electron     127.0000012 magnetization       1.1492496
 augmentation part       37.9363846 magnetization       0.5975852

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040946 electrons x Angstroem
 Tr[quadrupol]      -637.272767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000278 eV
 added-field ion interaction         -0.510866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45740E-02    rms(broyden)= 0.45739E-02
  rms(prec ) = 0.51895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.3209  0.6289  0.4339  0.3654  0.1840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61152309
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.56098766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05553443
  PAW double counting   =     11055.39129262   -10749.20892746
  entropy T*S    EENTRO =        -0.02523436
  eigenvalues    EBANDS =      -443.64625516
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26221994 eV

  energy without entropy =      -80.23698558  energy(sigma->0) =      -80.24960276


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9332: real time      2.9336
     EDDAV:  cpu time      2.4085: real time      2.4088
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3467: real time      0.3467
    MIXING:  cpu time      0.0983: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      5.8878: real time      5.8887

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.3754103E-06  (-0.4038980E-05)
 number of electron     127.0000012 magnetization       1.1494192
 augmentation part       37.9363822 magnetization       0.5958631

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040766 electrons x Angstroem
 Tr[quadrupol]      -637.273585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000275 eV
 added-field ion interaction         -0.508629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24749E-02    rms(broyden)= 0.24749E-02
  rms(prec ) = 0.29064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.3522  0.8363  0.6368  0.1855  0.3284  0.3752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61376243
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.56942659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05534367
  PAW double counting   =     11055.55743674   -10749.37607122
  entropy T*S    EENTRO =        -0.02541643
  eigenvalues    EBANDS =      -443.63868272
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26221956 eV

  energy without entropy =      -80.23680313  energy(sigma->0) =      -80.24951134


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1097
    SETDIJ:  cpu time      2.9281: real time      2.9286
     EDDAV:  cpu time      2.3504: real time      2.3508
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3595: real time      0.3595
    MIXING:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      5.8480: real time      5.8490

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.3455600E-05  (-0.7527237E-06)
 number of electron     127.0000012 magnetization       1.1494180
 augmentation part       37.9366830 magnetization       0.5973723

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040457 electrons x Angstroem
 Tr[quadrupol]      -637.274059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000271 eV
 added-field ion interaction         -0.504767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96443E-03    rms(broyden)= 0.96440E-03
  rms(prec ) = 0.10324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8135
  2.3327  1.2224  0.6266  0.6266  0.1854  0.3829  0.3178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61762814
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.55591730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05476796
  PAW double counting   =     11055.56473798   -10749.38402409
  entropy T*S    EENTRO =        -0.02536732
  eigenvalues    EBANDS =      -443.65487604
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26221611 eV

  energy without entropy =      -80.23684878  energy(sigma->0) =      -80.24953245


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




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


    POTLOK:  cpu time      0.1039: real time      0.1040
    SETDIJ:  cpu time      2.9305: real time      2.9310
     EDDAV:  cpu time      2.0781: real time      2.0785
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3424: real time      0.3426
    MIXING:  cpu time      0.1009: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      5.5566: real time      5.5579

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3686124E-05  (-0.2306548E-06)
 number of electron     127.0000012 magnetization       1.1494657
 augmentation part       37.9368455 magnetization       0.5968458

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040349 electrons x Angstroem
 Tr[quadrupol]      -637.274248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000270 eV
 added-field ion interaction         -0.503416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54071E-03    rms(broyden)= 0.54070E-03
  rms(prec ) = 0.61491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.3386  1.4505  0.7230  0.6091  0.1854  0.4238  0.3828  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61898067
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.54629021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05450022
  PAW double counting   =     11055.55994703   -10749.37933726
  entropy T*S    EENTRO =        -0.02539157
  eigenvalues    EBANDS =      -443.66546324
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26221979 eV

  energy without entropy =      -80.23682823  energy(sigma->0) =      -80.24952401


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1020
    SETDIJ:  cpu time      2.9301: real time      2.9311
     EDDAV:  cpu time      1.9297: real time      1.9300
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3486: real time      0.3486
    MIXING:  cpu time      0.1043: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.4155: real time      5.4168

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1517546E-05  (-0.5315021E-07)
 number of electron     127.0000012 magnetization       1.1495373
 augmentation part       37.9368662 magnetization       0.5969071

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040312 electrons x Angstroem
 Tr[quadrupol]      -637.274641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000269 eV
 added-field ion interaction         -0.502955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37439E-03    rms(broyden)= 0.37439E-03
  rms(prec ) = 0.44242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8319
  2.3915  1.5620  1.0346  0.6323  0.6323  0.1854  0.3906  0.3158  0.3426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61944288
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.54983243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05446171
  PAW double counting   =     11055.56498100   -10749.38429741
  entropy T*S    EENTRO =        -0.02539236
  eigenvalues    EBANDS =      -443.66241926
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26222131 eV

  energy without entropy =      -80.23682895  energy(sigma->0) =      -80.24952513


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1042: real time      0.1043
    SETDIJ:  cpu time      2.9398: real time      2.9405
     EDDAV:  cpu time      1.8999: real time      1.9003
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3545: real time      0.3545
    MIXING:  cpu time      0.1074: real time      0.1074
    --------------------------------------------
      LOOP:  cpu time      5.4066: real time      5.4079

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1124259E-05  (-0.1634419E-07)
 number of electron     127.0000012 magnetization       1.1496027
 augmentation part       37.9368414 magnetization       0.5970048

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040293 electrons x Angstroem
 Tr[quadrupol]      -637.275237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000269 eV
 added-field ion interaction         -0.502724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14495E-03    rms(broyden)= 0.14495E-03
  rms(prec ) = 0.16168E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8646
  2.4420  1.8133  1.2232  0.6699  0.6699  0.6023  0.1854  0.3912  0.3139  0.3346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61967391
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.55946313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05448785
  PAW double counting   =     11055.57265950   -10749.39185101
  entropy T*S    EENTRO =        -0.02538923
  eigenvalues    EBANDS =      -443.65317487
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26222243 eV

  energy without entropy =      -80.23683320  energy(sigma->0) =      -80.24952782


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1021
    SETDIJ:  cpu time      2.9321: real time      2.9327
     EDDAV:  cpu time      1.9074: real time      1.9078
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9424: real time      4.9434

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.9066061E-06  (-0.6138796E-08)
 number of electron     127.0000012 magnetization       1.1496027
 augmentation part       37.9368414 magnetization       0.5970048

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040245 electrons x Angstroem
 Tr[quadrupol]      -637.275754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000268 eV
 added-field ion interaction         -0.502126 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62027251
  Ewald energy   TEWEN  =     28818.90286172
  -Hartree energ DENC   =    -38293.56623269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.05449390
  PAW double counting   =     11055.57130324   -10749.39040366
  entropy T*S    EENTRO =        -0.02538746
  eigenvalues    EBANDS =      -443.64710373
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26222334 eV

  energy without entropy =      -80.23683588  energy(sigma->0) =      -80.24952961


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




 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 -73.7448       2 -73.7536       3 -73.7530       4 -73.7774       5 -74.1301
       6 -73.9521       7 -74.1288       8 -74.1236       9 -74.6444      10 -73.6418
      11 -73.6409      12 -73.6289      13 -75.2031      14 -39.1529
 
 
 
 E-fermi :   0.0594     XC(G=0):  -5.6461     alpha+bet : -5.6951

 val. band max:        0.0381512223   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0604600941   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0223088718
 Fermi energy:         0.0594275533

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9398      1.00000
      2      -9.1833      1.00000
      3      -7.5956      1.00000
      4      -7.0842      1.00000
      5      -6.8356      1.00000
      6      -6.6002      1.00000
      7      -6.5848      1.00000
      8      -6.5116      1.00000
      9      -6.3652      1.00000
     10      -6.3624      1.00000
     11      -6.3116      1.00000
     12      -5.9250      1.00000
     13      -5.9207      1.00000
     14      -5.8554      1.00000
     15      -5.7834      1.00000
     16      -5.7691      1.00000
     17      -5.6898      1.00000
     18      -4.6725      1.00000
     19      -4.5548      1.00000
     20      -4.1426      1.00000
     21      -4.0092      1.00000
     22      -3.9761      1.00000
     23      -3.9192      1.00000
     24      -3.7730      1.00000
     25      -3.6462      1.00000
     26      -3.6453      1.00000
     27      -3.5224      1.00000
     28      -3.3315      1.00000
     29      -3.3266      1.00000
     30      -3.2044      1.00000
     31      -3.2025      1.00000
     32      -2.9904      1.00000
     33      -2.9361      1.00000
     34      -2.8682      1.00000
     35      -2.8578      1.00000
     36      -2.4316      1.00000
     37      -2.2701      1.00000
     38      -2.2311      1.00000
     39      -1.9313      1.00000
     40      -1.5580      1.00000
     41      -1.4563      1.00000
     42      -1.4217      1.00000
     43      -1.4073      1.00000
     44      -1.3731      1.00000
     45      -1.3505      1.00000
     46      -1.3115      1.00000
     47      -0.9419      1.00000
     48      -0.7777      1.00000
     49      -0.6948      1.00000
     50      -0.6294      1.00000
     51      -0.3818      1.00000
     52      -0.3457      1.00000
     53      -0.2719      1.00000
     54      -0.2129      1.00000
     55      -0.2065      1.00000
     56      -0.1252      1.00000
     57      -0.1118      1.00000
     58       0.0302      0.79579
     59       0.0605      0.48835
     60       0.0630      0.45934
     61       0.2016      0.00003
     62       0.2497      0.00000
     63       0.2537      0.00000
     64       0.3761      0.00000
     65       0.3768      0.00000
     66       0.3772      0.00000
     67       0.4645      0.00000
     68       0.9732      0.00000
     69       1.1336      0.00000
     70       1.2675      0.00000
     71       1.6116      0.00000
     72       2.7068      0.00000
     73       2.7371      0.00000
     74       2.7687      0.00000
     75       2.7783      0.00000
     76       2.8065      0.00000
     77       2.8440      0.00000
     78       5.2499      0.00000
     79       5.6643      0.00000
     80       5.8399      0.00000
     81       5.8661      0.00000
     82       5.9345      0.00000
     83       6.0566      0.00000
     84       6.0925      0.00000
     85       6.3601      0.00000
     86       6.4272      0.00000
     87       6.7907      0.00000
     88       6.8516      0.00000
     89       7.7400      0.00000
     90       7.9562      0.00000
     91       8.5155      0.00000
     92       9.2059      0.00000
     93       9.4329      0.00000
     94       9.8590      0.00000
     95      10.1691      0.00000
     96      10.6206      0.00000
     97      10.7810      0.00000
     98      10.9109      0.00000
     99      11.0172      0.00000
    100      11.0348      0.00000
    101      11.0849      0.00000
    102      11.1350      0.00000
    103      11.2203      0.00000
    104      11.5340      0.00000
    105      11.9596      0.00000
    106      12.0212      0.00000
    107      12.0882      0.00000
    108      12.1906      0.00000
    109      12.3970      0.00000
    110      12.4292      0.00000
    111      12.5153      0.00000
    112      12.7239      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9384      1.00000
      2      -7.4352      1.00000
      3      -7.3325      1.00000
      4      -6.7280      1.00000
      5      -6.0934      1.00000
      6      -6.0314      1.00000
      7      -5.7269      1.00000
      8      -5.6616      1.00000
      9      -5.5438      1.00000
     10      -5.5323      1.00000
     11      -5.3790      1.00000
     12      -5.3451      1.00000
     13      -5.0606      1.00000
     14      -5.0234      1.00000
     15      -4.8187      1.00000
     16      -4.7249      1.00000
     17      -4.6542      1.00000
     18      -4.6347      1.00000
     19      -4.4100      1.00000
     20      -4.3123      1.00000
     21      -4.2358      1.00000
     22      -4.1932      1.00000
     23      -4.1614      1.00000
     24      -4.1188      1.00000
     25      -3.9606      1.00000
     26      -3.7201      1.00000
     27      -3.6356      1.00000
     28      -3.5982      1.00000
     29      -3.5164      1.00000
     30      -3.3837      1.00000
     31      -3.3438      1.00000
     32      -3.3137      1.00000
     33      -3.1944      1.00000
     34      -3.0638      1.00000
     35      -3.0373      1.00000
     36      -2.9825      1.00000
     37      -2.9577      1.00000
     38      -2.9270      1.00000
     39      -2.8439      1.00000
     40      -2.6667      1.00000
     41      -2.6422      1.00000
     42      -2.5437      1.00000
     43      -2.4290      1.00000
     44      -2.1926      1.00000
     45      -2.1707      1.00000
     46      -2.0908      1.00000
     47      -1.8613      1.00000
     48      -1.8482      1.00000
     49      -1.7669      1.00000
     50      -1.7461      1.00000
     51      -1.6446      1.00000
     52      -1.5984      1.00000
     53      -1.5628      1.00000
     54      -1.4730      1.00000
     55      -1.4497      1.00000
     56      -1.3072      1.00000
     57      -0.9307      1.00000
     58      -0.8904      1.00000
     59      -0.8394      1.00000
     60      -0.7467      1.00000
     61      -0.5524      1.00000
     62      -0.4789      1.00000
     63      -0.2217      1.00000
     64      -0.1410      1.00000
     65      -0.0517      0.99916
     66       0.0312      0.78792
     67       0.1046      0.10089
     68       0.4652      0.00000
     69       1.4957      0.00000
     70       2.0303      0.00000
     71       2.1171      0.00000
     72       2.1741      0.00000
     73       3.0049      0.00000
     74       3.0107      0.00000
     75       4.5387      0.00000
     76       4.6830      0.00000
     77       4.8137      0.00000
     78       5.4587      0.00000
     79       6.4130      0.00000
     80       6.8241      0.00000
     81       7.2883      0.00000
     82       7.3955      0.00000
     83       7.4746      0.00000
     84       7.5652      0.00000
     85       7.7260      0.00000
     86       7.8329      0.00000
     87       7.9666      0.00000
     88       8.0003      0.00000
     89       8.2859      0.00000
     90       8.5818      0.00000
     91       9.1914      0.00000
     92       9.4092      0.00000
     93       9.4769      0.00000
     94       9.6029      0.00000
     95       9.7025      0.00000
     96       9.8414      0.00000
     97       9.9650      0.00000
     98      10.0675      0.00000
     99      10.4951      0.00000
    100      10.6259      0.00000
    101      10.8747      0.00000
    102      10.9997      0.00000
    103      11.4402      0.00000
    104      11.5342      0.00000
    105      11.8668      0.00000
    106      12.0855      0.00000
    107      12.2264      0.00000
    108      12.4892      0.00000
    109      12.5517      0.00000
    110      12.6685      0.00000
    111      12.7560      0.00000
    112      12.8330      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9384      1.00000
      2      -7.4328      1.00000
      3      -7.3383      1.00000
      4      -6.7117      1.00000
      5      -6.0823      1.00000
      6      -6.0646      1.00000
      7      -5.6962      1.00000
      8      -5.6294      1.00000
      9      -5.5369      1.00000
     10      -5.5197      1.00000
     11      -5.3828      1.00000
     12      -5.3342      1.00000
     13      -5.0705      1.00000
     14      -5.0234      1.00000
     15      -4.9203      1.00000
     16      -4.7493      1.00000
     17      -4.6573      1.00000
     18      -4.6194      1.00000
     19      -4.4441      1.00000
     20      -4.3306      1.00000
     21      -4.2230      1.00000
     22      -4.1870      1.00000
     23      -4.1449      1.00000
     24      -4.1066      1.00000
     25      -3.8725      1.00000
     26      -3.7325      1.00000
     27      -3.6303      1.00000
     28      -3.6056      1.00000
     29      -3.5065      1.00000
     30      -3.3822      1.00000
     31      -3.3677      1.00000
     32      -3.3218      1.00000
     33      -3.2011      1.00000
     34      -3.0646      1.00000
     35      -3.0261      1.00000
     36      -2.9951      1.00000
     37      -2.9555      1.00000
     38      -2.9165      1.00000
     39      -2.8188      1.00000
     40      -2.6788      1.00000
     41      -2.6348      1.00000
     42      -2.5404      1.00000
     43      -2.5215      1.00000
     44      -2.1910      1.00000
     45      -2.1718      1.00000
     46      -2.0714      1.00000
     47      -1.8669      1.00000
     48      -1.8483      1.00000
     49      -1.7568      1.00000
     50      -1.7447      1.00000
     51      -1.6449      1.00000
     52      -1.6070      1.00000
     53      -1.5379      1.00000
     54      -1.4748      1.00000
     55      -1.4732      1.00000
     56      -1.3046      1.00000
     57      -0.9279      1.00000
     58      -0.8756      1.00000
     59      -0.8328      1.00000
     60      -0.7535      1.00000
     61      -0.5409      1.00000
     62      -0.4690      1.00000
     63      -0.2322      1.00000
     64      -0.1511      1.00000
     65      -0.0591      0.99960
     66       0.0216      0.85748
     67       0.1232      0.03555
     68       0.4826      0.00000
     69       1.5008      0.00000
     70       2.0316      0.00000
     71       2.1171      0.00000
     72       2.1788      0.00000
     73       3.0018      0.00000
     74       3.0099      0.00000
     75       4.5156      0.00000
     76       4.7098      0.00000
     77       4.8105      0.00000
     78       5.4790      0.00000
     79       6.4224      0.00000
     80       6.8192      0.00000
     81       7.2943      0.00000
     82       7.4327      0.00000
     83       7.4926      0.00000
     84       7.5689      0.00000
     85       7.7078      0.00000
     86       7.8581      0.00000
     87       7.9644      0.00000
     88       7.9789      0.00000
     89       8.2999      0.00000
     90       8.5330      0.00000
     91       9.1336      0.00000
     92       9.3668      0.00000
     93       9.5221      0.00000
     94       9.6161      0.00000
     95       9.6817      0.00000
     96       9.8688      0.00000
     97       9.9679      0.00000
     98      10.0125      0.00000
     99      10.4643      0.00000
    100      10.6340      0.00000
    101      10.8787      0.00000
    102      10.9860      0.00000
    103      11.3511      0.00000
    104      11.6007      0.00000
    105      11.9083      0.00000
    106      12.1247      0.00000
    107      12.2812      0.00000
    108      12.4641      0.00000
    109      12.6442      0.00000
    110      12.6726      0.00000
    111      12.7257      0.00000
    112      12.8304      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9386      1.00000
      2      -7.4336      1.00000
      3      -7.3312      1.00000
      4      -6.7115      1.00000
      5      -6.0995      1.00000
      6      -6.0596      1.00000
      7      -5.7097      1.00000
      8      -5.6484      1.00000
      9      -5.5420      1.00000
     10      -5.5209      1.00000
     11      -5.3919      1.00000
     12      -5.3092      1.00000
     13      -5.0627      1.00000
     14      -5.0193      1.00000
     15      -4.8644      1.00000
     16      -4.7520      1.00000
     17      -4.6614      1.00000
     18      -4.6116      1.00000
     19      -4.4354      1.00000
     20      -4.2875      1.00000
     21      -4.2442      1.00000
     22      -4.1869      1.00000
     23      -4.1389      1.00000
     24      -4.0451      1.00000
     25      -3.9637      1.00000
     26      -3.8029      1.00000
     27      -3.6188      1.00000
     28      -3.5820      1.00000
     29      -3.4923      1.00000
     30      -3.3823      1.00000
     31      -3.3563      1.00000
     32      -3.3160      1.00000
     33      -3.1912      1.00000
     34      -3.0599      1.00000
     35      -3.0349      1.00000
     36      -3.0072      1.00000
     37      -2.9567      1.00000
     38      -2.9257      1.00000
     39      -2.8126      1.00000
     40      -2.6818      1.00000
     41      -2.6590      1.00000
     42      -2.5673      1.00000
     43      -2.5372      1.00000
     44      -2.2270      1.00000
     45      -2.1807      1.00000
     46      -2.1564      1.00000
     47      -1.8643      1.00000
     48      -1.8327      1.00000
     49      -1.7681      1.00000
     50      -1.7447      1.00000
     51      -1.6386      1.00000
     52      -1.6001      1.00000
     53      -1.4765      1.00000
     54      -1.4709      1.00000
     55      -1.4292      1.00000
     56      -1.0688      1.00000
     57      -1.0528      1.00000
     58      -0.9109      1.00000
     59      -0.8581      1.00000
     60      -0.8280      1.00000
     61      -0.5171      1.00000
     62      -0.3810      1.00000
     63      -0.2270      1.00000
     64      -0.1882      1.00000
     65      -0.0577      0.99954
     66       0.0382      0.72634
     67       0.1176      0.05007
     68       0.4706      0.00000
     69       1.5393      0.00000
     70       2.0224      0.00000
     71       2.1082      0.00000
     72       2.1330      0.00000
     73       2.9702      0.00000
     74       3.0195      0.00000
     75       4.5251      0.00000
     76       4.6355      0.00000
     77       4.8140      0.00000
     78       5.4474      0.00000
     79       6.4836      0.00000
     80       6.7387      0.00000
     81       7.4092      0.00000
     82       7.4373      0.00000
     83       7.4553      0.00000
     84       7.4830      0.00000
     85       7.6531      0.00000
     86       7.8341      0.00000
     87       7.9754      0.00000
     88       8.0015      0.00000
     89       8.2977      0.00000
     90       8.6564      0.00000
     91       9.1719      0.00000
     92       9.3477      0.00000
     93       9.5350      0.00000
     94       9.6616      0.00000
     95       9.7546      0.00000
     96       9.7751      0.00000
     97       9.9566      0.00000
     98      10.2154      0.00000
     99      10.4745      0.00000
    100      10.6803      0.00000
    101      10.9333      0.00000
    102      11.0924      0.00000
    103      11.4359      0.00000
    104      11.6574      0.00000
    105      11.8869      0.00000
    106      12.0614      0.00000
    107      12.3611      0.00000
    108      12.4001      0.00000
    109      12.5692      0.00000
    110      12.6544      0.00000
    111      12.7838      0.00000
    112      12.8476      0.00000
 Fermi energy:         0.0594275533

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9273      1.00000
      2      -9.1669      1.00000
      3      -7.5885      1.00000
      4      -7.0393      1.00000
      5      -6.8051      1.00000
      6      -6.5172      1.00000
      7      -6.4946      1.00000
      8      -6.4430      1.00000
      9      -6.3322      1.00000
     10      -6.3298      1.00000
     11      -6.2751      1.00000
     12      -5.9070      1.00000
     13      -5.9033      1.00000
     14      -5.8376      1.00000
     15      -5.7267      1.00000
     16      -5.7112      1.00000
     17      -5.6314      1.00000
     18      -4.6491      1.00000
     19      -4.5343      1.00000
     20      -4.1182      1.00000
     21      -3.9585      1.00000
     22      -3.9136      1.00000
     23      -3.8513      1.00000
     24      -3.6969      1.00000
     25      -3.5233      1.00000
     26      -3.5212      1.00000
     27      -3.4614      1.00000
     28      -3.2783      1.00000
     29      -3.2711      1.00000
     30      -3.1786      1.00000
     31      -3.1763      1.00000
     32      -2.9646      1.00000
     33      -2.8691      1.00000
     34      -2.8034      1.00000
     35      -2.7982      1.00000
     36      -2.3956      1.00000
     37      -2.2467      1.00000
     38      -2.2060      1.00000
     39      -1.8621      1.00000
     40      -1.5259      1.00000
     41      -1.4094      1.00000
     42      -1.3521      1.00000
     43      -1.3363      1.00000
     44      -1.3288      1.00000
     45      -1.2927      1.00000
     46      -1.2390      1.00000
     47      -0.8980      1.00000
     48      -0.7467      1.00000
     49      -0.6654      1.00000
     50      -0.5832      1.00000
     51      -0.3131      1.00000
     52      -0.2805      1.00000
     53      -0.2172      1.00000
     54      -0.1646      1.00000
     55      -0.1563      1.00000
     56      -0.0610      0.99967
     57      -0.0460      0.99857
     58       0.1888      0.00013
     59       0.1991      0.00004
     60       0.2050      0.00002
     61       0.2504      0.00000
     62       0.2848      0.00000
     63       0.2891      0.00000
     64       0.4205      0.00000
     65       0.4566      0.00000
     66       0.4604      0.00000
     67       0.4875      0.00000
     68       0.9909      0.00000
     69       1.1409      0.00000
     70       1.2777      0.00000
     71       1.6276      0.00000
     72       2.7394      0.00000
     73       2.7806      0.00000
     74       2.8082      0.00000
     75       2.8194      0.00000
     76       2.8626      0.00000
     77       2.8842      0.00000
     78       5.2805      0.00000
     79       5.6759      0.00000
     80       5.8646      0.00000
     81       5.8951      0.00000
     82       5.9942      0.00000
     83       6.0858      0.00000
     84       6.1176      0.00000
     85       6.4471      0.00000
     86       6.4806      0.00000
     87       6.8427      0.00000
     88       6.9033      0.00000
     89       7.7773      0.00000
     90       7.9979      0.00000
     91       8.5621      0.00000
     92       9.2201      0.00000
     93       9.4454      0.00000
     94       9.8759      0.00000
     95      10.1957      0.00000
     96      10.6413      0.00000
     97      10.8083      0.00000
     98      10.9356      0.00000
     99      11.0299      0.00000
    100      11.0426      0.00000
    101      11.0943      0.00000
    102      11.1452      0.00000
    103      11.2555      0.00000
    104      11.5503      0.00000
    105      11.9903      0.00000
    106      12.0578      0.00000
    107      12.1251      0.00000
    108      12.2451      0.00000
    109      12.4457      0.00000
    110      12.4897      0.00000
    111      12.5787      0.00000
    112      12.7790      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9259      1.00000
      2      -7.4153      1.00000
      3      -7.3101      1.00000
      4      -6.7163      1.00000
      5      -6.0730      1.00000
      6      -6.0067      1.00000
      7      -5.6764      1.00000
      8      -5.5946      1.00000
      9      -5.5060      1.00000
     10      -5.4865      1.00000
     11      -5.3337      1.00000
     12      -5.2983      1.00000
     13      -4.9751      1.00000
     14      -4.9187      1.00000
     15      -4.7646      1.00000
     16      -4.6801      1.00000
     17      -4.6155      1.00000
     18      -4.5964      1.00000
     19      -4.3760      1.00000
     20      -4.2827      1.00000
     21      -4.1636      1.00000
     22      -4.1318      1.00000
     23      -4.0994      1.00000
     24      -4.0673      1.00000
     25      -3.8946      1.00000
     26      -3.6667      1.00000
     27      -3.6036      1.00000
     28      -3.5500      1.00000
     29      -3.4776      1.00000
     30      -3.3342      1.00000
     31      -3.3147      1.00000
     32      -3.2617      1.00000
     33      -3.1679      1.00000
     34      -3.0222      1.00000
     35      -3.0023      1.00000
     36      -2.9397      1.00000
     37      -2.9212      1.00000
     38      -2.8915      1.00000
     39      -2.7958      1.00000
     40      -2.6223      1.00000
     41      -2.5739      1.00000
     42      -2.4639      1.00000
     43      -2.3982      1.00000
     44      -2.1118      1.00000
     45      -2.0629      1.00000
     46      -2.0100      1.00000
     47      -1.8204      1.00000
     48      -1.8016      1.00000
     49      -1.7281      1.00000
     50      -1.6940      1.00000
     51      -1.6057      1.00000
     52      -1.5422      1.00000
     53      -1.5297      1.00000
     54      -1.4218      1.00000
     55      -1.3863      1.00000
     56      -1.2460      1.00000
     57      -0.8728      1.00000
     58      -0.8023      1.00000
     59      -0.7924      1.00000
     60      -0.6869      1.00000
     61      -0.5057      1.00000
     62      -0.4172      1.00000
     63      -0.1679      1.00000
     64      -0.0861      0.99998
     65       0.0200      0.86788
     66       0.1548      0.00348
     67       0.1992      0.00004
     68       0.5185      0.00000
     69       1.5456      0.00000
     70       2.1038      0.00000
     71       2.1821      0.00000
     72       2.2254      0.00000
     73       3.0291      0.00000
     74       3.0473      0.00000
     75       4.5607      0.00000
     76       4.7145      0.00000
     77       4.8517      0.00000
     78       5.4933      0.00000
     79       6.4299      0.00000
     80       6.8512      0.00000
     81       7.3069      0.00000
     82       7.4344      0.00000
     83       7.5089      0.00000
     84       7.5870      0.00000
     85       7.8025      0.00000
     86       7.9157      0.00000
     87       7.9910      0.00000
     88       8.0276      0.00000
     89       8.3130      0.00000
     90       8.6158      0.00000
     91       9.2193      0.00000
     92       9.4476      0.00000
     93       9.4994      0.00000
     94       9.6440      0.00000
     95       9.7338      0.00000
     96       9.8736      0.00000
     97       9.9969      0.00000
     98      10.0947      0.00000
     99      10.5108      0.00000
    100      10.6580      0.00000
    101      10.9517      0.00000
    102      11.0829      0.00000
    103      11.4621      0.00000
    104      11.5557      0.00000
    105      11.9017      0.00000
    106      12.1203      0.00000
    107      12.2649      0.00000
    108      12.5274      0.00000
    109      12.5862      0.00000
    110      12.7058      0.00000
    111      12.8019      0.00000
    112      12.8617      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9260      1.00000
      2      -7.4133      1.00000
      3      -7.3161      1.00000
      4      -6.7002      1.00000
      5      -6.0628      1.00000
      6      -6.0383      1.00000
      7      -5.6427      1.00000
      8      -5.5677      1.00000
      9      -5.4992      1.00000
     10      -5.4743      1.00000
     11      -5.3378      1.00000
     12      -5.2876      1.00000
     13      -4.9909      1.00000
     14      -4.9174      1.00000
     15      -4.8617      1.00000
     16      -4.7066      1.00000
     17      -4.6198      1.00000
     18      -4.5811      1.00000
     19      -4.3911      1.00000
     20      -4.3016      1.00000
     21      -4.1511      1.00000
     22      -4.1278      1.00000
     23      -4.1139      1.00000
     24      -4.0236      1.00000
     25      -3.8119      1.00000
     26      -3.6869      1.00000
     27      -3.6047      1.00000
     28      -3.5510      1.00000
     29      -3.4683      1.00000
     30      -3.3383      1.00000
     31      -3.3286      1.00000
     32      -3.2674      1.00000
     33      -3.1745      1.00000
     34      -3.0233      1.00000
     35      -2.9911      1.00000
     36      -2.9534      1.00000
     37      -2.9187      1.00000
     38      -2.8802      1.00000
     39      -2.7694      1.00000
     40      -2.6336      1.00000
     41      -2.5723      1.00000
     42      -2.4896      1.00000
     43      -2.4615      1.00000
     44      -2.1031      1.00000
     45      -2.0605      1.00000
     46      -1.9967      1.00000
     47      -1.8212      1.00000
     48      -1.8034      1.00000
     49      -1.7298      1.00000
     50      -1.6817      1.00000
     51      -1.6069      1.00000
     52      -1.5527      1.00000
     53      -1.5030      1.00000
     54      -1.4248      1.00000
     55      -1.4072      1.00000
     56      -1.2433      1.00000
     57      -0.8704      1.00000
     58      -0.7880      1.00000
     59      -0.7851      1.00000
     60      -0.6942      1.00000
     61      -0.4933      1.00000
     62      -0.4072      1.00000
     63      -0.1809      1.00000
     64      -0.0941      0.99999
     65       0.0105      0.91669
     66       0.1482      0.00600
     67       0.2114      0.00001
     68       0.5368      0.00000
     69       1.5517      0.00000
     70       2.1053      0.00000
     71       2.1786      0.00000
     72       2.2309      0.00000
     73       3.0236      0.00000
     74       3.0481      0.00000
     75       4.5388      0.00000
     76       4.7419      0.00000
     77       4.8470      0.00000
     78       5.5113      0.00000
     79       6.4421      0.00000
     80       6.8446      0.00000
     81       7.3127      0.00000
     82       7.4710      0.00000
     83       7.5272      0.00000
     84       7.5910      0.00000
     85       7.7881      0.00000
     86       7.9423      0.00000
     87       7.9895      0.00000
     88       8.0025      0.00000
     89       8.3258      0.00000
     90       8.5641      0.00000
     91       9.1586      0.00000
     92       9.4065      0.00000
     93       9.5524      0.00000
     94       9.6530      0.00000
     95       9.7191      0.00000
     96       9.8990      0.00000
     97       9.9987      0.00000
     98      10.0365      0.00000
     99      10.4825      0.00000
    100      10.6598      0.00000
    101      10.9554      0.00000
    102      11.0718      0.00000
    103      11.3787      0.00000
    104      11.6240      0.00000
    105      11.9373      0.00000
    106      12.1599      0.00000
    107      12.3168      0.00000
    108      12.5001      0.00000
    109      12.6851      0.00000
    110      12.7076      0.00000
    111      12.7732      0.00000
    112      12.8565      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9262      1.00000
      2      -7.4140      1.00000
      3      -7.3094      1.00000
      4      -6.6997      1.00000
      5      -6.0813      1.00000
      6      -6.0342      1.00000
      7      -5.6596      1.00000
      8      -5.5856      1.00000
      9      -5.5020      1.00000
     10      -5.4770      1.00000
     11      -5.3473      1.00000
     12      -5.2622      1.00000
     13      -4.9763      1.00000
     14      -4.9143      1.00000
     15      -4.8091      1.00000
     16      -4.7100      1.00000
     17      -4.6208      1.00000
     18      -4.5738      1.00000
     19      -4.3940      1.00000
     20      -4.2347      1.00000
     21      -4.1887      1.00000
     22      -4.1204      1.00000
     23      -4.1020      1.00000
     24      -3.9764      1.00000
     25      -3.9130      1.00000
     26      -3.7458      1.00000
     27      -3.5893      1.00000
     28      -3.5257      1.00000
     29      -3.4591      1.00000
     30      -3.3302      1.00000
     31      -3.3277      1.00000
     32      -3.2622      1.00000
     33      -3.1650      1.00000
     34      -3.0173      1.00000
     35      -2.9964      1.00000
     36      -2.9649      1.00000
     37      -2.9198      1.00000
     38      -2.8906      1.00000
     39      -2.7635      1.00000
     40      -2.6447      1.00000
     41      -2.6108      1.00000
     42      -2.5192      1.00000
     43      -2.4578      1.00000
     44      -2.1686      1.00000
     45      -2.0775      1.00000
     46      -2.0311      1.00000
     47      -1.8119      1.00000
     48      -1.7989      1.00000
     49      -1.7198      1.00000
     50      -1.6988      1.00000
     51      -1.6018      1.00000
     52      -1.5437      1.00000
     53      -1.4199      1.00000
     54      -1.4171      1.00000
     55      -1.3886      1.00000
     56      -1.0057      1.00000
     57      -0.9913      1.00000
     58      -0.8460      1.00000
     59      -0.7800      1.00000
     60      -0.7778      1.00000
     61      -0.4643      1.00000
     62      -0.3316      1.00000
     63      -0.1726      1.00000
     64      -0.1292      1.00000
     65       0.0132      0.90435
     66       0.1563      0.00308
     67       0.2087      0.00001
     68       0.5242      0.00000
     69       1.5887      0.00000
     70       2.0844      0.00000
     71       2.1708      0.00000
     72       2.1922      0.00000
     73       2.9918      0.00000
     74       3.0572      0.00000
     75       4.5527      0.00000
     76       4.6589      0.00000
     77       4.8521      0.00000
     78       5.4829      0.00000
     79       6.5034      0.00000
     80       6.7623      0.00000
     81       7.4352      0.00000
     82       7.4514      0.00000
     83       7.4899      0.00000
     84       7.5176      0.00000
     85       7.7319      0.00000
     86       7.9273      0.00000
     87       7.9949      0.00000
     88       8.0260      0.00000
     89       8.3236      0.00000
     90       8.6921      0.00000
     91       9.2049      0.00000
     92       9.3829      0.00000
     93       9.5623      0.00000
     94       9.7070      0.00000
     95       9.7884      0.00000
     96       9.8037      0.00000
     97       9.9852      0.00000
     98      10.2412      0.00000
     99      10.4988      0.00000
    100      10.7013      0.00000
    101      11.0235      0.00000
    102      11.1753      0.00000
    103      11.4517      0.00000
    104      11.6782      0.00000
    105      11.9164      0.00000
    106      12.0971      0.00000
    107      12.3919      0.00000
    108      12.4396      0.00000
    109      12.5978      0.00000
    110      12.6946      0.00000
    111      12.8323      0.00000
    112      12.8746      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  -6.520   0.003  -0.002  -0.012   0.004  -6.622   0.003
 -0.003   0.003  -6.505   0.006  -0.003  -0.003   0.003  -6.608
 -0.007  -0.002   0.006  -6.521   0.004  -0.007  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.695  -0.001  -0.012  -0.003
 -6.793   0.004  -0.003  -0.007  -0.001  -6.874   0.004  -0.003
  0.004  -6.622   0.003  -0.002  -0.012   0.004  -6.707   0.003
 -0.003   0.003  -6.608   0.006  -0.003  -0.003   0.003  -6.694
 -0.007  -0.002   0.006  -6.622   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.792  -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
 -6.677   0.005   0.001  -0.005   0.001  -6.774   0.005   0.001
  0.005  -6.505   0.003  -0.000  -0.012   0.005  -6.607   0.003
  0.001   0.003  -6.483   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  -6.673
 -0.005  -0.000   0.005  -6.606   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   0.006   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  -0.045  -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   2.475   0.006  -0.031   0.108  -0.003   0.005  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.684  -0.045   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  -0.018  -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  -0.112   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  -0.112   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  -0.054  -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)        -0.013        -0.231
    CHARGE:  cpu time      0.4121: real time      0.4121
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7259: real time      2.7261
    STRESS:  cpu time      4.4781: real time      4.4785
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0145: real time      0.0145
    MIXING:  cpu time      0.1161: real time      0.1161
    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   35565.44930 35484.54920-42231.10927    -0.03525    -0.26118    25.09867
  Hartree 37566.66477 37551.69289-36824.75746     0.12260     0.04260     3.74393
  E(xc)    -562.86320  -563.23435  -568.91288     0.00306    -0.01059     0.12171
  Local  -75344.46080-75273.31965 76725.21474    -0.28048    -0.04776   -21.90198
  n-local    19.07888    19.43729    19.14730     0.05000    -0.00104    -0.30884
  augment   623.16349   624.84884   665.87033    -0.06857     0.09314    -0.49477
  Kinetic  1843.32478  1866.16451  1953.37692     0.20613     0.22101    -6.10038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.52011   -18.73861     9.95235    -0.00251     0.03618     0.15833
  in kB     -54.31352   -54.95431    29.18705    -0.00738     0.10610     0.46434
  external pressure =      -26.69 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
 -----------------------------------------------------------------------------------------------
   0.622E-01 0.217E-01 0.187E+04   -.102E+00 -.410E-01 -.187E+04   0.263E-01 0.154E-01 -.118E+01   -.972E-04 0.106E-03 0.101E-03
   -.460E-01 -.193E-01 0.187E+04   0.101E+00 -.351E-01 -.187E+04   -.309E-01 0.338E-01 -.118E+01   0.918E-04 0.167E-03 0.132E-04
   -.298E-01 -.432E-01 0.187E+04   0.484E-02 0.967E-01 -.187E+04   0.159E-01 -.329E-01 -.125E+01   0.499E-04 -.818E-04 -.117E-03
   0.509E-01 0.701E-02 0.187E+04   -.585E-02 -.200E-01 -.187E+04   -.227E-01 0.930E-02 -.232E+01   -.517E-04 -.190E-03 0.258E-03
   0.414E+00 0.166E+01 0.117E+03   -.426E+00 -.205E+01 -.116E+03   -.127E-02 0.394E+00 0.924E+00   -.576E-04 -.420E-03 -.829E-03
   -.624E-01 -.437E+00 0.117E+03   0.791E-01 0.419E+00 -.117E+03   -.187E-01 0.349E-01 0.995E+00   0.547E-04 -.284E-04 -.115E-02
   -.162E+01 -.851E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.335E+00 -.227E+00 0.793E+00   0.343E-03 0.260E-03 -.884E-03
   0.199E+01 -.558E+00 0.117E+03   -.228E+01 0.732E+00 -.117E+03   0.278E+00 -.188E+00 0.906E+00   -.331E-03 0.195E-03 -.746E-03
   -.503E+00 0.548E+00 -.148E+04   0.701E+00 -.540E+00 0.148E+04   -.185E+00 -.250E-02 -.230E+01   -.142E-03 0.154E-03 -.112E-02
   -.168E+01 -.146E+01 -.160E+04   0.154E+01 0.138E+01 0.160E+04   0.153E+00 0.846E-01 0.652E+00   0.470E-04 0.820E-04 -.180E-02
   -.154E+01 0.145E+00 -.160E+04   0.143E+01 -.127E+00 0.160E+04   0.106E+00 -.669E-02 0.102E+01   -.622E-04 -.106E-03 -.176E-02
   0.132E+01 0.133E+01 -.161E+04   -.129E+01 -.122E+01 0.161E+04   -.345E-01 -.117E+00 0.101E+01   0.787E-04 -.146E-03 -.179E-02
   0.483E+02 -.111E+01 -.139E+04   -.883E+02 0.192E+01 0.140E+04   0.393E+02 -.803E+00 -.112E+02   -.453E-03 -.227E-04 0.614E-03
   -.779E+02 0.142E+01 -.249E+03   0.866E+02 -.159E+01 0.252E+03   -.801E+01 0.149E+00 -.295E+01   0.928E-04 -.223E-05 0.264E-03
 -----------------------------------------------------------------------------------------------
   -.313E+02 0.656E+00 0.161E+02   -.284E-13 -.688E-14 0.739E-12   0.313E+02 -.656E+00 -.161E+02   -.437E-03 -.330E-04 -.895E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013304     -0.003817     -0.946575
      4.15779      0.80017      8.00000         0.023996     -0.020453     -0.928963
      2.77186      3.20067      8.00000        -0.009057      0.020491     -0.993411
      5.54372      3.20067      8.00000         0.022250     -0.003927     -1.575153
      5.54372      1.60033     10.26321        -0.013710      0.003823      1.159651
      2.77186      1.60033     10.26321        -0.001926      0.016542      0.989174
      6.92965      4.00083     10.26321        -0.002731     -0.007565      1.154096
      4.15779      4.00083     10.26321        -0.013267     -0.014276      1.119844
      5.52556      0.00477     12.73225         0.012524      0.005885      0.014163
      2.75218      0.00320     12.66015         0.012625      0.000285      0.004185
      6.90987      2.40635     12.66346        -0.004739      0.010943      0.005677
      4.14121      2.40687     12.66676        -0.007218     -0.008154      0.005903
      5.45011      0.01267     14.71877        -0.661691      0.013722     -0.211387
      3.59244      4.79663     15.02923         0.656247     -0.013500      0.202795
 -----------------------------------------------------------------------------------
    total drift:                                0.000123      0.000015      0.000349


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26222334 eV

  energy  without entropy=      -80.23683588  energy(sigma->0) =      -80.24952961
 d Force =-0.1102153E-02[-0.197E-01, 0.175E-01]  d Energy =-0.4786453E-03-0.624E-03
 d Force =-0.2526753E+01[-0.260E+01,-0.245E+01]  d Ewald  =-0.2525869E+01-0.884E-03
 


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


    POTLOK:  cpu time      3.0566: real time      3.0570


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


 Finite differences progress:
  Degree of freedom:   4/  6
  Displacement:        2/  2
  Total:               8/ 12
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2981: real time      0.2984
    FEWALD:  cpu time      0.0113: real time      0.0113
    ORTHCH:  cpu time      0.3331: real time      0.3331
     LOOP+:  cpu time     82.8419: real time     82.8592


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0897: real time      0.0898
    SETDIJ:  cpu time      2.9265: real time      2.9277
     EDDAV:  cpu time      2.2893: real time      2.2897
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3437: real time      0.3439
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.7521: real time      5.7539

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.5377730E-02  (-0.1299014E-01)
 number of electron     127.0000012 magnetization       1.1493727
 augmentation part       37.9345813 magnetization       0.5985268

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040181 electrons x Angstroem
 Tr[quadrupol]      -637.286876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000267 eV
 added-field ion interaction         -0.501330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22978E-01    rms(broyden)= 0.22962E-01
  rms(prec ) = 0.24863E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62106907
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38292.94245649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02303605
  PAW double counting   =     11055.56796241   -10749.38699522
  entropy T*S    EENTRO =        -0.02548657
  eigenvalues    EBANDS =      -442.97720727
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26760016 eV

  energy without entropy =      -80.24211359  energy(sigma->0) =      -80.25485688


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




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


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9238: real time      2.9244
     EDDAV:  cpu time      2.6139: real time      2.6144
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3510: real time      0.3510
    MIXING:  cpu time      0.0943: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      6.0947: real time      6.0959

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.1368457E-03  (-0.3307979E-03)
 number of electron     127.0000012 magnetization       1.1488563
 augmentation part       37.9301229 magnetization       0.5995301

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.035897 electrons x Angstroem
 Tr[quadrupol]      -637.307573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000213 eV
 added-field ion interaction         -0.447878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18207E-01    rms(broyden)= 0.18197E-01
  rms(prec ) = 0.21959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  0.5473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.67457518
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38293.08874459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.99593724
  PAW double counting   =     11054.14617807   -10747.95289064
  entropy T*S    EENTRO =        -0.02535898
  eigenvalues    EBANDS =      -442.86963745
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26746332 eV

  energy without entropy =      -80.24210433  energy(sigma->0) =      -80.25478383


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1039: real time      0.1039
    SETDIJ:  cpu time      2.9178: real time      2.9186
     EDDAV:  cpu time      2.3857: real time      2.3862
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3428: real time      0.3429
    MIXING:  cpu time      0.0936: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time      5.8446: real time      5.8461

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1514849E-03  (-0.1733791E-03)
 number of electron     127.0000012 magnetization       1.1490885
 augmentation part       37.9317672 magnetization       0.5924057

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.044015 electrons x Angstroem
 Tr[quadrupol]      -637.291798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000321 eV
 added-field ion interaction         -0.549157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19605E-01    rms(broyden)= 0.19604E-01
  rms(prec ) = 0.27284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4787
  0.6764  0.2809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.57318916
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38292.82290879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00267784
  PAW double counting   =     11053.24422866   -10747.05557390
  entropy T*S    EENTRO =        -0.02514749
  eigenvalues    EBANDS =      -443.03655813
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26761480 eV

  energy without entropy =      -80.24246731  energy(sigma->0) =      -80.25504106


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.8973: real time      2.8980
     EDDAV:  cpu time      2.3403: real time      2.3408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3617: real time      0.3618
    MIXING:  cpu time      0.0944: real time      0.0944
    --------------------------------------------
      LOOP:  cpu time      5.7945: real time      5.7958

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4906382E-03  (-0.9621512E-04)
 number of electron     127.0000012 magnetization       1.1493664
 augmentation part       37.9336555 magnetization       0.5962637

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038214 electrons x Angstroem
 Tr[quadrupol]      -637.290899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000242 eV
 added-field ion interaction         -0.476784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10299E-01    rms(broyden)= 0.10299E-01
  rms(prec ) = 0.12010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5031
  0.9320  0.3636  0.2137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64564067
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38292.72773044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00340719
  PAW double counting   =     11052.86676450   -10746.67946471
  entropy T*S    EENTRO =        -0.02554299
  eigenvalues    EBANDS =      -443.20267623
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26712416 eV

  energy without entropy =      -80.24158118  energy(sigma->0) =      -80.25435267


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.8989: real time      2.8994
     EDDAV:  cpu time      2.3290: real time      2.3293
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3420
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      5.7768: real time      5.7778

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3977269E-04  (-0.1411474E-04)
 number of electron     127.0000012 magnetization       1.1490185
 augmentation part       37.9331527 magnetization       0.5992752

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040027 electrons x Angstroem
 Tr[quadrupol]      -637.293112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000265 eV
 added-field ion interaction         -0.499398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79829E-02    rms(broyden)= 0.79829E-02
  rms(prec ) = 0.84598E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8212
  2.1472  0.6245  0.3229  0.1900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62300312
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38292.80486196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00330600
  PAW double counting   =     11052.37268842   -10746.18461592
  entropy T*S    EENTRO =        -0.02525561
  eigenvalues    EBANDS =      -443.10382629
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26708439 eV

  energy without entropy =      -80.24182878  energy(sigma->0) =      -80.25445659


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9004: real time      2.9014
     EDDAV:  cpu time      2.3402: real time      2.3407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3436: real time      0.3436
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      5.7821: real time      5.7838

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4419031E-05  (-0.4731471E-05)
 number of electron     127.0000012 magnetization       1.1490982
 augmentation part       37.9335809 magnetization       0.5963639

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039339 electrons x Angstroem
 Tr[quadrupol]      -637.291152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000256 eV
 added-field ion interaction         -0.490818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26840E-02    rms(broyden)= 0.26839E-02
  rms(prec ) = 0.30150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.3147  0.6053  0.4278  0.3690  0.1846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63159260
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38292.72833969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00222865
  PAW double counting   =     11051.38749540   -10745.19733461
  entropy T*S    EENTRO =        -0.02548221
  eigenvalues    EBANDS =      -443.18971797
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707997 eV

  energy without entropy =      -80.24159776  energy(sigma->0) =      -80.25433887


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1020
    SETDIJ:  cpu time      2.9240: real time      2.9245
     EDDAV:  cpu time      2.3542: real time      2.3546
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3427: real time      0.3427
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      5.8221: real time      5.8231

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.6333721E-06  (-0.1348206E-05)
 number of electron     127.0000012 magnetization       1.1490079
 augmentation part       37.9335396 magnetization       0.5976050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039444 electrons x Angstroem
 Tr[quadrupol]      -637.290939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000258 eV
 added-field ion interaction         -0.492130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14467E-02    rms(broyden)= 0.14467E-02
  rms(prec ) = 0.16427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.3950  0.7842  0.6888  0.1861  0.3297  0.3624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63027942
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38292.72605856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00216378
  PAW double counting   =     11051.29683257   -10745.10614377
  entropy T*S    EENTRO =        -0.02536827
  eigenvalues    EBANDS =      -443.19126362
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26708061 eV

  energy without entropy =      -80.24171233  energy(sigma->0) =      -80.25439647


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9313: real time      2.9319
     EDDAV:  cpu time      2.1184: real time      2.1188
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1509: real time      5.1519

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.7232229E-06  (-0.2721991E-06)
 number of electron     127.0000012 magnetization       1.1490079
 augmentation part       37.9335396 magnetization       0.5976050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039578 electrons x Angstroem
 Tr[quadrupol]      -637.290877

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000259 eV
 added-field ion interaction         -0.493806 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62860106
  Ewald energy   TEWEN  =     28817.63450502
  -Hartree energ DENC   =    -38292.73221665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00224759
  PAW double counting   =     11051.27332587   -10745.08227793
  entropy T*S    EENTRO =        -0.02539991
  eigenvalues    EBANDS =      -443.18383776
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26707988 eV

  energy without entropy =      -80.24167997  energy(sigma->0) =      -80.25437993


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




 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 -73.7430       2 -73.7518       3 -73.7514       4 -73.7758       5 -74.1286
       6 -73.9506       7 -74.1270       8 -74.1221       9 -74.6419      10 -73.6405
      11 -73.6393      12 -73.6273      13 -75.2070      14 -38.9762
 
 
 
 E-fermi :   0.0611     XC(G=0):  -5.6259     alpha+bet : -5.6950

 val. band max:        0.0402631945   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0620925789   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0218293843
 Fermi energy:         0.0610854094

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8565      1.00000
      2      -9.1812      1.00000
      3      -7.5921      1.00000
      4      -7.0826      1.00000
      5      -6.8080      1.00000
      6      -6.5986      1.00000
      7      -6.5833      1.00000
      8      -6.5022      1.00000
      9      -6.3635      1.00000
     10      -6.3608      1.00000
     11      -6.3049      1.00000
     12      -5.9234      1.00000
     13      -5.9190      1.00000
     14      -5.8537      1.00000
     15      -5.7819      1.00000
     16      -5.7673      1.00000
     17      -5.6851      1.00000
     18      -4.6722      1.00000
     19      -4.5527      1.00000
     20      -4.1408      1.00000
     21      -4.0075      1.00000
     22      -3.9743      1.00000
     23      -3.9162      1.00000
     24      -3.7710      1.00000
     25      -3.6446      1.00000
     26      -3.6437      1.00000
     27      -3.5236      1.00000
     28      -3.3298      1.00000
     29      -3.3249      1.00000
     30      -3.2027      1.00000
     31      -3.2008      1.00000
     32      -2.9888      1.00000
     33      -2.9342      1.00000
     34      -2.8669      1.00000
     35      -2.8562      1.00000
     36      -2.4284      1.00000
     37      -2.2684      1.00000
     38      -2.2293      1.00000
     39      -1.9279      1.00000
     40      -1.5571      1.00000
     41      -1.4543      1.00000
     42      -1.4201      1.00000
     43      -1.4057      1.00000
     44      -1.3710      1.00000
     45      -1.3490      1.00000
     46      -1.3102      1.00000
     47      -0.9389      1.00000
     48      -0.7765      1.00000
     49      -0.6921      1.00000
     50      -0.6290      1.00000
     51      -0.3803      1.00000
     52      -0.3436      1.00000
     53      -0.2704      1.00000
     54      -0.2116      1.00000
     55      -0.2050      1.00000
     56      -0.1235      1.00000
     57      -0.1101      1.00000
     58       0.0318      0.79662
     59       0.0621      0.48864
     60       0.0647      0.45935
     61       0.2043      0.00003
     62       0.2514      0.00000
     63       0.2555      0.00000
     64       0.3778      0.00000
     65       0.3785      0.00000
     66       0.3789      0.00000
     67       0.4661      0.00000
     68       0.9738      0.00000
     69       1.1358      0.00000
     70       1.2694      0.00000
     71       1.6099      0.00000
     72       2.7084      0.00000
     73       2.7382      0.00000
     74       2.7706      0.00000
     75       2.7798      0.00000
     76       2.8086      0.00000
     77       2.8454      0.00000
     78       5.2806      0.00000
     79       5.6665      0.00000
     80       5.8460      0.00000
     81       5.8676      0.00000
     82       5.9364      0.00000
     83       6.0606      0.00000
     84       6.0936      0.00000
     85       6.4241      0.00000
     86       6.4923      0.00000
     87       6.7954      0.00000
     88       6.8520      0.00000
     89       7.7509      0.00000
     90       8.0026      0.00000
     91       8.5630      0.00000
     92       9.1851      0.00000
     93       9.4306      0.00000
     94       9.8424      0.00000
     95      10.1554      0.00000
     96      10.6223      0.00000
     97      10.7953      0.00000
     98      10.9346      0.00000
     99      11.0264      0.00000
    100      11.0373      0.00000
    101      11.0902      0.00000
    102      11.1433      0.00000
    103      11.2658      0.00000
    104      11.5646      0.00000
    105      11.9937      0.00000
    106      12.0705      0.00000
    107      12.1467      0.00000
    108      12.2870      0.00000
    109      12.4659      0.00000
    110      12.5220      0.00000
    111      12.6120      0.00000
    112      12.7981      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8551      1.00000
      2      -7.4292      1.00000
      3      -7.3308      1.00000
      4      -6.6895      1.00000
      5      -6.0922      1.00000
      6      -6.0285      1.00000
      7      -5.7253      1.00000
      8      -5.6602      1.00000
      9      -5.5421      1.00000
     10      -5.5305      1.00000
     11      -5.3778      1.00000
     12      -5.3426      1.00000
     13      -5.0592      1.00000
     14      -5.0217      1.00000
     15      -4.8176      1.00000
     16      -4.7235      1.00000
     17      -4.6528      1.00000
     18      -4.6332      1.00000
     19      -4.4107      1.00000
     20      -4.3093      1.00000
     21      -4.2344      1.00000
     22      -4.1915      1.00000
     23      -4.1587      1.00000
     24      -4.1166      1.00000
     25      -3.9586      1.00000
     26      -3.7193      1.00000
     27      -3.6331      1.00000
     28      -3.5961      1.00000
     29      -3.5130      1.00000
     30      -3.3822      1.00000
     31      -3.3418      1.00000
     32      -3.3120      1.00000
     33      -3.1928      1.00000
     34      -3.0621      1.00000
     35      -3.0358      1.00000
     36      -2.9811      1.00000
     37      -2.9560      1.00000
     38      -2.9254      1.00000
     39      -2.8421      1.00000
     40      -2.6653      1.00000
     41      -2.6407      1.00000
     42      -2.5420      1.00000
     43      -2.4304      1.00000
     44      -2.1912      1.00000
     45      -2.1693      1.00000
     46      -2.0924      1.00000
     47      -1.8594      1.00000
     48      -1.8451      1.00000
     49      -1.7656      1.00000
     50      -1.7441      1.00000
     51      -1.6426      1.00000
     52      -1.5969      1.00000
     53      -1.5572      1.00000
     54      -1.4713      1.00000
     55      -1.4477      1.00000
     56      -1.3032      1.00000
     57      -0.9293      1.00000
     58      -0.8889      1.00000
     59      -0.8377      1.00000
     60      -0.7470      1.00000
     61      -0.5472      1.00000
     62      -0.4764      1.00000
     63      -0.2202      1.00000
     64      -0.1395      1.00000
     65      -0.0500      0.99916
     66       0.0330      0.78667
     67       0.1061      0.10150
     68       0.4681      0.00000
     69       1.4974      0.00000
     70       2.0319      0.00000
     71       2.1187      0.00000
     72       2.1747      0.00000
     73       3.0062      0.00000
     74       3.0120      0.00000
     75       4.5360      0.00000
     76       4.6815      0.00000
     77       4.8148      0.00000
     78       5.4518      0.00000
     79       6.4034      0.00000
     80       6.8520      0.00000
     81       7.2998      0.00000
     82       7.3974      0.00000
     83       7.4764      0.00000
     84       7.5991      0.00000
     85       7.8373      0.00000
     86       7.9513      0.00000
     87       7.9822      0.00000
     88       8.0132      0.00000
     89       8.2871      0.00000
     90       8.5937      0.00000
     91       9.1949      0.00000
     92       9.4434      0.00000
     93       9.4907      0.00000
     94       9.6539      0.00000
     95       9.7278      0.00000
     96       9.8818      0.00000
     97      10.0157      0.00000
     98      10.1021      0.00000
     99      10.5115      0.00000
    100      10.6517      0.00000
    101      10.9959      0.00000
    102      11.1301      0.00000
    103      11.4529      0.00000
    104      11.5539      0.00000
    105      11.8857      0.00000
    106      12.1143      0.00000
    107      12.2611      0.00000
    108      12.5380      0.00000
    109      12.5915      0.00000
    110      12.7248      0.00000
    111      12.7956      0.00000
    112      12.8584      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8551      1.00000
      2      -7.4265      1.00000
      3      -7.3365      1.00000
      4      -6.6737      1.00000
      5      -6.0808      1.00000
      6      -6.0622      1.00000
      7      -5.6940      1.00000
      8      -5.6270      1.00000
      9      -5.5352      1.00000
     10      -5.5179      1.00000
     11      -5.3809      1.00000
     12      -5.3328      1.00000
     13      -5.0696      1.00000
     14      -5.0218      1.00000
     15      -4.9201      1.00000
     16      -4.7474      1.00000
     17      -4.6554      1.00000
     18      -4.6182      1.00000
     19      -4.4434      1.00000
     20      -4.3289      1.00000
     21      -4.2213      1.00000
     22      -4.1854      1.00000
     23      -4.1432      1.00000
     24      -4.1058      1.00000
     25      -3.8711      1.00000
     26      -3.7284      1.00000
     27      -3.6292      1.00000
     28      -3.6039      1.00000
     29      -3.5037      1.00000
     30      -3.3805      1.00000
     31      -3.3655      1.00000
     32      -3.3203      1.00000
     33      -3.1998      1.00000
     34      -3.0630      1.00000
     35      -3.0244      1.00000
     36      -2.9931      1.00000
     37      -2.9538      1.00000
     38      -2.9148      1.00000
     39      -2.8181      1.00000
     40      -2.6773      1.00000
     41      -2.6328      1.00000
     42      -2.5387      1.00000
     43      -2.5186      1.00000
     44      -2.1892      1.00000
     45      -2.1700      1.00000
     46      -2.0656      1.00000
     47      -1.8659      1.00000
     48      -1.8472      1.00000
     49      -1.7551      1.00000
     50      -1.7427      1.00000
     51      -1.6434      1.00000
     52      -1.6055      1.00000
     53      -1.5393      1.00000
     54      -1.4732      1.00000
     55      -1.4715      1.00000
     56      -1.3039      1.00000
     57      -0.9258      1.00000
     58      -0.8739      1.00000
     59      -0.8313      1.00000
     60      -0.7476      1.00000
     61      -0.5404      1.00000
     62      -0.4675      1.00000
     63      -0.2308      1.00000
     64      -0.1485      1.00000
     65      -0.0574      0.99960
     66       0.0230      0.85902
     67       0.1247      0.03588
     68       0.4857      0.00000
     69       1.5009      0.00000
     70       2.0334      0.00000
     71       2.1189      0.00000
     72       2.1808      0.00000
     73       3.0037      0.00000
     74       3.0113      0.00000
     75       4.5101      0.00000
     76       4.7118      0.00000
     77       4.8115      0.00000
     78       5.4734      0.00000
     79       6.4106      0.00000
     80       6.8524      0.00000
     81       7.2985      0.00000
     82       7.4357      0.00000
     83       7.4947      0.00000
     84       7.6095      0.00000
     85       7.8275      0.00000
     86       7.9732      0.00000
     87       7.9789      0.00000
     88       7.9910      0.00000
     89       8.3007      0.00000
     90       8.5362      0.00000
     91       9.1286      0.00000
     92       9.4067      0.00000
     93       9.5333      0.00000
     94       9.6557      0.00000
     95       9.7232      0.00000
     96       9.9060      0.00000
     97      10.0193      0.00000
     98      10.0374      0.00000
     99      10.4874      0.00000
    100      10.6496      0.00000
    101      11.0020      0.00000
    102      11.1172      0.00000
    103      11.3767      0.00000
    104      11.6183      0.00000
    105      11.9307      0.00000
    106      12.1553      0.00000
    107      12.3157      0.00000
    108      12.5056      0.00000
    109      12.6984      0.00000
    110      12.7229      0.00000
    111      12.7702      0.00000
    112      12.8431      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8553      1.00000
      2      -7.4277      1.00000
      3      -7.3293      1.00000
      4      -6.6724      1.00000
      5      -6.0984      1.00000
      6      -6.0576      1.00000
      7      -5.7080      1.00000
      8      -5.6472      1.00000
      9      -5.5402      1.00000
     10      -5.5191      1.00000
     11      -5.3905      1.00000
     12      -5.3066      1.00000
     13      -5.0613      1.00000
     14      -5.0175      1.00000
     15      -4.8624      1.00000
     16      -4.7504      1.00000
     17      -4.6596      1.00000
     18      -4.6103      1.00000
     19      -4.4345      1.00000
     20      -4.2845      1.00000
     21      -4.2434      1.00000
     22      -4.1854      1.00000
     23      -4.1371      1.00000
     24      -4.0418      1.00000
     25      -3.9652      1.00000
     26      -3.8005      1.00000
     27      -3.6169      1.00000
     28      -3.5801      1.00000
     29      -3.4889      1.00000
     30      -3.3808      1.00000
     31      -3.3540      1.00000
     32      -3.3143      1.00000
     33      -3.1895      1.00000
     34      -3.0582      1.00000
     35      -3.0336      1.00000
     36      -3.0056      1.00000
     37      -2.9550      1.00000
     38      -2.9242      1.00000
     39      -2.8113      1.00000
     40      -2.6807      1.00000
     41      -2.6569      1.00000
     42      -2.5656      1.00000
     43      -2.5355      1.00000
     44      -2.2255      1.00000
     45      -2.1791      1.00000
     46      -2.1550      1.00000
     47      -1.8628      1.00000
     48      -1.8309      1.00000
     49      -1.7671      1.00000
     50      -1.7429      1.00000
     51      -1.6369      1.00000
     52      -1.5984      1.00000
     53      -1.4745      1.00000
     54      -1.4692      1.00000
     55      -1.4277      1.00000
     56      -1.0637      1.00000
     57      -1.0527      1.00000
     58      -0.9096      1.00000
     59      -0.8564      1.00000
     60      -0.8264      1.00000
     61      -0.5162      1.00000
     62      -0.3773      1.00000
     63      -0.2254      1.00000
     64      -0.1866      1.00000
     65      -0.0560      0.99954
     66       0.0403      0.72205
     67       0.1191      0.05053
     68       0.4734      0.00000
     69       1.5408      0.00000
     70       2.0235      0.00000
     71       2.1100      0.00000
     72       2.1319      0.00000
     73       2.9724      0.00000
     74       3.0213      0.00000
     75       4.5151      0.00000
     76       4.6350      0.00000
     77       4.8157      0.00000
     78       5.4403      0.00000
     79       6.4732      0.00000
     80       6.7656      0.00000
     81       7.4153      0.00000
     82       7.4545      0.00000
     83       7.4672      0.00000
     84       7.4871      0.00000
     85       7.7745      0.00000
     86       7.9741      0.00000
     87       7.9837      0.00000
     88       8.0048      0.00000
     89       8.3005      0.00000
     90       8.6753      0.00000
     91       9.1879      0.00000
     92       9.3757      0.00000
     93       9.5540      0.00000
     94       9.7227      0.00000
     95       9.7835      0.00000
     96       9.8285      0.00000
     97       9.9951      0.00000
     98      10.2420      0.00000
     99      10.5061      0.00000
    100      10.6968      0.00000
    101      11.0745      0.00000
    102      11.2211      0.00000
    103      11.4433      0.00000
    104      11.6816      0.00000
    105      11.8901      0.00000
    106      12.0939      0.00000
    107      12.3873      0.00000
    108      12.4349      0.00000
    109      12.6001      0.00000
    110      12.7136      0.00000
    111      12.8323      0.00000
    112      12.8604      0.00000
 Fermi energy:         0.0610854094

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8441      1.00000
      2      -9.1648      1.00000
      3      -7.5850      1.00000
      4      -7.0375      1.00000
      5      -6.7748      1.00000
      6      -6.5155      1.00000
      7      -6.4930      1.00000
      8      -6.4362      1.00000
      9      -6.3306      1.00000
     10      -6.3282      1.00000
     11      -6.2685      1.00000
     12      -5.9054      1.00000
     13      -5.9015      1.00000
     14      -5.8359      1.00000
     15      -5.7251      1.00000
     16      -5.7095      1.00000
     17      -5.6270      1.00000
     18      -4.6488      1.00000
     19      -4.5321      1.00000
     20      -4.1165      1.00000
     21      -3.9568      1.00000
     22      -3.9119      1.00000
     23      -3.8483      1.00000
     24      -3.6953      1.00000
     25      -3.5218      1.00000
     26      -3.5196      1.00000
     27      -3.4623      1.00000
     28      -3.2767      1.00000
     29      -3.2694      1.00000
     30      -3.1769      1.00000
     31      -3.1746      1.00000
     32      -2.9630      1.00000
     33      -2.8673      1.00000
     34      -2.8019      1.00000
     35      -2.7969      1.00000
     36      -2.3925      1.00000
     37      -2.2450      1.00000
     38      -2.2042      1.00000
     39      -1.8587      1.00000
     40      -1.5251      1.00000
     41      -1.4075      1.00000
     42      -1.3505      1.00000
     43      -1.3347      1.00000
     44      -1.3274      1.00000
     45      -1.2905      1.00000
     46      -1.2378      1.00000
     47      -0.8952      1.00000
     48      -0.7454      1.00000
     49      -0.6627      1.00000
     50      -0.5828      1.00000
     51      -0.3117      1.00000
     52      -0.2787      1.00000
     53      -0.2157      1.00000
     54      -0.1633      1.00000
     55      -0.1548      1.00000
     56      -0.0595      0.99968
     57      -0.0445      0.99859
     58       0.1904      0.00013
     59       0.2006      0.00004
     60       0.2065      0.00002
     61       0.2530      0.00000
     62       0.2865      0.00000
     63       0.2909      0.00000
     64       0.4222      0.00000
     65       0.4582      0.00000
     66       0.4620      0.00000
     67       0.4891      0.00000
     68       0.9916      0.00000
     69       1.1432      0.00000
     70       1.2796      0.00000
     71       1.6259      0.00000
     72       2.7409      0.00000
     73       2.7820      0.00000
     74       2.8099      0.00000
     75       2.8212      0.00000
     76       2.8644      0.00000
     77       2.8857      0.00000
     78       5.2651      0.00000
     79       5.6611      0.00000
     80       5.8653      0.00000
     81       5.8963      0.00000
     82       5.9958      0.00000
     83       6.0852      0.00000
     84       6.1188      0.00000
     85       6.4167      0.00000
     86       6.4803      0.00000
     87       6.8399      0.00000
     88       6.9032      0.00000
     89       7.7761      0.00000
     90       7.9667      0.00000
     91       8.5523      0.00000
     92       9.1935      0.00000
     93       9.4430      0.00000
     94       9.8537      0.00000
     95      10.1782      0.00000
     96      10.6411      0.00000
     97      10.8032      0.00000
     98      10.9308      0.00000
     99      11.0282      0.00000
    100      11.0401      0.00000
    101      11.0926      0.00000
    102      11.1418      0.00000
    103      11.2445      0.00000
    104      11.5594      0.00000
    105      11.9756      0.00000
    106      12.0383      0.00000
    107      12.1146      0.00000
    108      12.2415      0.00000
    109      12.4272      0.00000
    110      12.4742      0.00000
    111      12.5550      0.00000
    112      12.7450      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8426      1.00000
      2      -7.4092      1.00000
      3      -7.3083      1.00000
      4      -6.6779      1.00000
      5      -6.0718      1.00000
      6      -6.0038      1.00000
      7      -5.6748      1.00000
      8      -5.5932      1.00000
      9      -5.5041      1.00000
     10      -5.4848      1.00000
     11      -5.3326      1.00000
     12      -5.2959      1.00000
     13      -4.9738      1.00000
     14      -4.9172      1.00000
     15      -4.7636      1.00000
     16      -4.6789      1.00000
     17      -4.6139      1.00000
     18      -4.5950      1.00000
     19      -4.3764      1.00000
     20      -4.2795      1.00000
     21      -4.1624      1.00000
     22      -4.1301      1.00000
     23      -4.0976      1.00000
     24      -4.0644      1.00000
     25      -3.8927      1.00000
     26      -3.6661      1.00000
     27      -3.6013      1.00000
     28      -3.5474      1.00000
     29      -3.4745      1.00000
     30      -3.3327      1.00000
     31      -3.3127      1.00000
     32      -3.2600      1.00000
     33      -3.1663      1.00000
     34      -3.0206      1.00000
     35      -3.0008      1.00000
     36      -2.9384      1.00000
     37      -2.9195      1.00000
     38      -2.8899      1.00000
     39      -2.7941      1.00000
     40      -2.6210      1.00000
     41      -2.5725      1.00000
     42      -2.4623      1.00000
     43      -2.3998      1.00000
     44      -2.1112      1.00000
     45      -2.0619      1.00000
     46      -2.0100      1.00000
     47      -1.8175      1.00000
     48      -1.7997      1.00000
     49      -1.7261      1.00000
     50      -1.6928      1.00000
     51      -1.6040      1.00000
     52      -1.5407      1.00000
     53      -1.5239      1.00000
     54      -1.4202      1.00000
     55      -1.3845      1.00000
     56      -1.2419      1.00000
     57      -0.8714      1.00000
     58      -0.8009      1.00000
     59      -0.7908      1.00000
     60      -0.6871      1.00000
     61      -0.5007      1.00000
     62      -0.4148      1.00000
     63      -0.1665      1.00000
     64      -0.0847      0.99998
     65       0.0215      0.86857
     66       0.1566      0.00346
     67       0.2007      0.00004
     68       0.5214      0.00000
     69       1.5472      0.00000
     70       2.1053      0.00000
     71       2.1836      0.00000
     72       2.2260      0.00000
     73       3.0302      0.00000
     74       3.0488      0.00000
     75       4.5579      0.00000
     76       4.7128      0.00000
     77       4.8528      0.00000
     78       5.4860      0.00000
     79       6.4072      0.00000
     80       6.8416      0.00000
     81       7.2870      0.00000
     82       7.4360      0.00000
     83       7.5102      0.00000
     84       7.5911      0.00000
     85       7.7833      0.00000
     86       7.8791      0.00000
     87       7.9875      0.00000
     88       8.0273      0.00000
     89       8.3088      0.00000
     90       8.6067      0.00000
     91       9.1890      0.00000
     92       9.4363      0.00000
     93       9.4955      0.00000
     94       9.6335      0.00000
     95       9.7263      0.00000
     96       9.8633      0.00000
     97       9.9915      0.00000
     98      10.0883      0.00000
     99      10.5102      0.00000
    100      10.6435      0.00000
    101      10.9237      0.00000
    102      11.0552      0.00000
    103      11.4493      0.00000
    104      11.5516      0.00000
    105      11.8724      0.00000
    106      12.1140      0.00000
    107      12.2571      0.00000
    108      12.5221      0.00000
    109      12.5737      0.00000
    110      12.7018      0.00000
    111      12.7888      0.00000
    112      12.8582      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8426      1.00000
      2      -7.4069      1.00000
      3      -7.3143      1.00000
      4      -6.6624      1.00000
      5      -6.0612      1.00000
      6      -6.0359      1.00000
      7      -5.6403      1.00000
      8      -5.5655      1.00000
      9      -5.4975      1.00000
     10      -5.4725      1.00000
     11      -5.3360      1.00000
     12      -5.2863      1.00000
     13      -4.9904      1.00000
     14      -4.9159      1.00000
     15      -4.8614      1.00000
     16      -4.7048      1.00000
     17      -4.6179      1.00000
     18      -4.5799      1.00000
     19      -4.3902      1.00000
     20      -4.3002      1.00000
     21      -4.1492      1.00000
     22      -4.1264      1.00000
     23      -4.1123      1.00000
     24      -4.0228      1.00000
     25      -3.8103      1.00000
     26      -3.6829      1.00000
     27      -3.6035      1.00000
     28      -3.5496      1.00000
     29      -3.4654      1.00000
     30      -3.3362      1.00000
     31      -3.3269      1.00000
     32      -3.2658      1.00000
     33      -3.1732      1.00000
     34      -3.0218      1.00000
     35      -2.9894      1.00000
     36      -2.9514      1.00000
     37      -2.9170      1.00000
     38      -2.8785      1.00000
     39      -2.7688      1.00000
     40      -2.6322      1.00000
     41      -2.5699      1.00000
     42      -2.4869      1.00000
     43      -2.4600      1.00000
     44      -2.1007      1.00000
     45      -2.0582      1.00000
     46      -1.9926      1.00000
     47      -1.8207      1.00000
     48      -1.8017      1.00000
     49      -1.7282      1.00000
     50      -1.6799      1.00000
     51      -1.6054      1.00000
     52      -1.5514      1.00000
     53      -1.5044      1.00000
     54      -1.4232      1.00000
     55      -1.4054      1.00000
     56      -1.2427      1.00000
     57      -0.8684      1.00000
     58      -0.7862      1.00000
     59      -0.7837      1.00000
     60      -0.6884      1.00000
     61      -0.4929      1.00000
     62      -0.4057      1.00000
     63      -0.1796      1.00000
     64      -0.0916      0.99999
     65       0.0121      0.91721
     66       0.1498      0.00607
     67       0.2129      0.00001
     68       0.5398      0.00000
     69       1.5519      0.00000
     70       2.1072      0.00000
     71       2.1804      0.00000
     72       2.2328      0.00000
     73       3.0259      0.00000
     74       3.0490      0.00000
     75       4.5332      0.00000
     76       4.7440      0.00000
     77       4.8480      0.00000
     78       5.5051      0.00000
     79       6.4163      0.00000
     80       6.8415      0.00000
     81       7.2904      0.00000
     82       7.4725      0.00000
     83       7.5288      0.00000
     84       7.5965      0.00000
     85       7.7691      0.00000
     86       7.9073      0.00000
     87       7.9842      0.00000
     88       8.0023      0.00000
     89       8.3238      0.00000
     90       8.5496      0.00000
     91       9.1327      0.00000
     92       9.3965      0.00000
     93       9.5321      0.00000
     94       9.6451      0.00000
     95       9.7066      0.00000
     96       9.8871      0.00000
     97      10.0032      0.00000
     98      10.0221      0.00000
     99      10.4845      0.00000
    100      10.6468      0.00000
    101      10.9326      0.00000
    102      11.0381      0.00000
    103      11.3624      0.00000
    104      11.6153      0.00000
    105      11.9283      0.00000
    106      12.1563      0.00000
    107      12.3054      0.00000
    108      12.4930      0.00000
    109      12.6740      0.00000
    110      12.7015      0.00000
    111      12.7566      0.00000
    112      12.8542      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8428      1.00000
      2      -7.4080      1.00000
      3      -7.3075      1.00000
      4      -6.6607      1.00000
      5      -6.0801      1.00000
      6      -6.0323      1.00000
      7      -5.6580      1.00000
      8      -5.5844      1.00000
      9      -5.5001      1.00000
     10      -5.4753      1.00000
     11      -5.3459      1.00000
     12      -5.2597      1.00000
     13      -4.9749      1.00000
     14      -4.9127      1.00000
     15      -4.8072      1.00000
     16      -4.7084      1.00000
     17      -4.6189      1.00000
     18      -4.5726      1.00000
     19      -4.3931      1.00000
     20      -4.2314      1.00000
     21      -4.1882      1.00000
     22      -4.1187      1.00000
     23      -4.1002      1.00000
     24      -3.9735      1.00000
     25      -3.9141      1.00000
     26      -3.7434      1.00000
     27      -3.5875      1.00000
     28      -3.5238      1.00000
     29      -3.4556      1.00000
     30      -3.3286      1.00000
     31      -3.3255      1.00000
     32      -3.2605      1.00000
     33      -3.1633      1.00000
     34      -3.0156      1.00000
     35      -2.9949      1.00000
     36      -2.9633      1.00000
     37      -2.9182      1.00000
     38      -2.8891      1.00000
     39      -2.7624      1.00000
     40      -2.6436      1.00000
     41      -2.6086      1.00000
     42      -2.5176      1.00000
     43      -2.4563      1.00000
     44      -2.1672      1.00000
     45      -2.0759      1.00000
     46      -2.0297      1.00000
     47      -1.8104      1.00000
     48      -1.7972      1.00000
     49      -1.7182      1.00000
     50      -1.6978      1.00000
     51      -1.6001      1.00000
     52      -1.5420      1.00000
     53      -1.4181      1.00000
     54      -1.4153      1.00000
     55      -1.3870      1.00000
     56      -1.0001      1.00000
     57      -0.9914      1.00000
     58      -0.8446      1.00000
     59      -0.7784      1.00000
     60      -0.7764      1.00000
     61      -0.4633      1.00000
     62      -0.3283      1.00000
     63      -0.1710      1.00000
     64      -0.1277      1.00000
     65       0.0148      0.90462
     66       0.1582      0.00302
     67       0.2102      0.00001
     68       0.5269      0.00000
     69       1.5902      0.00000
     70       2.0848      0.00000
     71       2.1726      0.00000
     72       2.1916      0.00000
     73       2.9939      0.00000
     74       3.0589      0.00000
     75       4.5423      0.00000
     76       4.6583      0.00000
     77       4.8538      0.00000
     78       5.4756      0.00000
     79       6.4789      0.00000
     80       6.7582      0.00000
     81       7.4191      0.00000
     82       7.4523      0.00000
     83       7.4880      0.00000
     84       7.5184      0.00000
     85       7.7073      0.00000
     86       7.8974      0.00000
     87       7.9951      0.00000
     88       8.0277      0.00000
     89       8.3232      0.00000
     90       8.6902      0.00000
     91       9.1734      0.00000
     92       9.3731      0.00000
     93       9.5585      0.00000
     94       9.6971      0.00000
     95       9.7830      0.00000
     96       9.7979      0.00000
     97       9.9809      0.00000
     98      10.2314      0.00000
     99      10.4950      0.00000
    100      10.6956      0.00000
    101      10.9899      0.00000
    102      11.1471      0.00000
    103      11.4492      0.00000
    104      11.6792      0.00000
    105      11.8805      0.00000
    106      12.0918      0.00000
    107      12.3860      0.00000
    108      12.4136      0.00000
    109      12.5948      0.00000
    110      12.6894      0.00000
    111      12.8173      0.00000
    112      12.8710      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  -0.007  -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  -0.007  -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
 -0.007  -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  -0.086
 -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   0.006   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  -0.009  -2.684  -0.044   0.037   0.040   0.029  -0.011  -0.276  -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  -2.657  -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  -0.009   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   0.094  -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
  0.007   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   0.005  -0.015  -0.833  -0.027   0.001   2.418  -0.504   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  -0.504   0.127   0.000  -0.074   0.000  -0.000
  0.001  -0.276   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  -0.000   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   0.121   0.031   0.064  -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   0.008  -0.018  -0.036  -0.003  -0.022  -0.005  -0.002  -0.000   0.001   0.001  -0.001   0.000
  0.121   0.005   0.191  -0.007   0.082  -0.081  -0.003  -0.112   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
  0.064   0.008   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   0.049   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  -0.112   0.004  -0.050   0.049   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)         0.119        -0.133
    CHARGE:  cpu time      0.4250: real time      0.4252
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7266: real time      2.7268
    STRESS:  cpu time      4.4685: real time      4.4689
    FORCOR:  cpu time      0.0713: real time      0.0713
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1143: real time      0.1143
    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   35564.67192 35484.55824-42231.60928     1.30494     0.23466    24.33517
  Hartree 37566.75099 37551.60772-36825.49721     0.37381     0.13288     3.70254
  E(xc)    -562.80559  -563.17984  -568.85770     0.00917    -0.00857     0.11940
  Local  -75344.20747-75273.16278 76726.43958    -1.46649    -0.51141   -21.42492
  n-local    19.32533    19.52704    19.27604     0.04228    -0.00347    -0.26289
  augment   623.14197   624.83395   665.84940    -0.09497     0.08516    -0.47966
  Kinetic  1842.88833  1865.96160  1953.18413    -0.16493     0.11041    -6.02430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.11186   -18.73140     9.90764     0.00382     0.03964    -0.03465
  in kB     -56.04894   -54.93318    29.05591     0.01119     0.11625    -0.10163
  external pressure =      -27.31 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
 -----------------------------------------------------------------------------------------------
   0.617E-01 0.220E-01 0.187E+04   -.102E+00 -.411E-01 -.187E+04   0.263E-01 0.158E-01 -.118E+01   0.617E-03 -.904E-03 -.135E-01
   -.456E-01 -.199E-01 0.187E+04   0.101E+00 -.352E-01 -.187E+04   -.307E-01 0.340E-01 -.119E+01   -.613E-03 0.630E-03 -.150E-01
   -.309E-01 -.431E-01 0.187E+04   0.487E-02 0.969E-01 -.187E+04   0.159E-01 -.329E-01 -.125E+01   0.133E-02 -.232E-03 -.139E-01
   0.503E-01 0.683E-02 0.187E+04   -.587E-02 -.200E-01 -.187E+04   -.213E-01 0.908E-02 -.232E+01   -.133E-02 0.487E-03 -.143E-01
   0.417E+00 0.166E+01 0.117E+03   -.429E+00 -.205E+01 -.116E+03   -.225E-02 0.393E+00 0.925E+00   0.990E-05 -.146E-02 -.403E-02
   -.656E-01 -.441E+00 0.117E+03   0.818E-01 0.422E+00 -.117E+03   -.180E-01 0.355E-01 0.994E+00   -.519E-04 -.117E-03 -.524E-02
   -.162E+01 -.852E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.334E+00 -.227E+00 0.792E+00   0.115E-02 0.724E-03 -.420E-02
   0.200E+01 -.555E+00 0.117E+03   -.229E+01 0.729E+00 -.117E+03   0.278E+00 -.189E+00 0.904E+00   -.110E-02 0.772E-03 -.392E-02
   -.464E+00 0.655E+00 -.148E+04   0.652E+00 -.643E+00 0.148E+04   -.178E+00 -.577E-02 -.230E+01   0.138E-03 0.997E-04 0.128E-01
   -.174E+01 -.142E+01 -.160E+04   0.160E+01 0.134E+01 0.160E+04   0.154E+00 0.843E-01 0.644E+00   -.742E-03 0.471E-03 0.939E-02
   -.156E+01 0.644E-01 -.160E+04   0.145E+01 -.461E-01 0.160E+04   0.106E+00 -.600E-02 0.101E+01   0.445E-03 -.611E-03 0.101E-01
   0.134E+01 0.130E+01 -.161E+04   -.132E+01 -.119E+01 0.161E+04   -.346E-01 -.116E+00 0.101E+01   -.350E-03 0.112E-03 0.867E-02
   0.471E+02 -.348E+00 -.139E+04   -.859E+02 0.519E+00 0.140E+04   0.388E+02 -.170E+00 -.116E+02   -.986E-02 -.343E-03 -.635E-02
   -.766E+02 0.135E+00 -.248E+03   0.842E+02 -.153E+00 0.251E+03   -.763E+01 0.157E-01 -.276E+01   0.236E-03 -.449E-05 -.184E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.159E+00 0.163E+02   -.142E-13 -.830E-14 -.171E-12   0.312E+02 -.159E+00 -.163E+02   -.101E-01 -.377E-03 -.396E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013171     -0.004061     -0.945365
      4.15779      0.80017      8.00000         0.023982     -0.020346     -0.929651
      2.77186      3.20067      8.00000        -0.008680      0.020694     -0.994190
      5.54372      3.20067      8.00000         0.021770     -0.003583     -1.574418
      5.54372      1.60033     10.26321        -0.013756      0.003998      1.158623
      2.77186      1.60033     10.26321        -0.001776      0.016686      0.988650
      6.92965      4.00083     10.26321        -0.002694     -0.008149      1.153139
      4.15779      4.00083     10.26321        -0.013380     -0.014860      1.119788
      5.52556      0.00477     12.73225         0.009307      0.006692      0.010179
      2.75218      0.00320     12.66015         0.012387      0.000601      0.005408
      6.90987      2.40635     12.66346        -0.004195      0.011743      0.005194
      4.14121      2.40687     12.66676        -0.007350     -0.007879      0.006988
      5.45011      0.01267     14.71877        -0.013267      0.000487      0.006467
      3.60744      4.81163     15.02923         0.010823     -0.002024     -0.010814
 -----------------------------------------------------------------------------------
    total drift:                               -0.000568     -0.000882      0.000774


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26707988 eV

  energy  without entropy=      -80.24167997  energy(sigma->0) =      -80.25437993
 d Force = 0.4886601E-02[ 0.132E-03, 0.964E-02]  d Energy = 0.4856542E-02 0.301E-04
 d Force = 0.1268231E+01[ 0.126E+01, 0.128E+01]  d Ewald  = 0.1268357E+01-0.126E-03
 


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


    POTLOK:  cpu time      3.0578: real time      3.0583


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


 Finite differences progress:
  Degree of freedom:   5/  6
  Displacement:        1/  2
  Total:               9/ 12
      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2968: real time      0.2970
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3322: real time      0.3322
     LOOP+:  cpu time     60.6541: real time     60.6680


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.9191: real time      2.9201
     EDDAV:  cpu time      2.2420: real time      2.2423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3434: real time      0.3434
    MIXING:  cpu time      0.0919: real time      0.0919
    --------------------------------------------
      LOOP:  cpu time      5.6865: real time      5.6880

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4455505E-03  (-0.2623643E-01)
 number of electron     127.0000012 magnetization       1.1489902
 augmentation part       37.9331323 magnetization       0.5969406

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039610 electrons x Angstroem
 Tr[quadrupol]      -637.320299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000260 eV
 added-field ion interaction         -0.494196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16214E-01    rms(broyden)= 0.16180E-01
  rms(prec ) = 0.16569E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62821031
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.71571251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00142952
  PAW double counting   =     11051.27807672   -10745.08698214
  entropy T*S    EENTRO =        -0.02539403
  eigenvalues    EBANDS =      -443.15327327
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26663506 eV

  energy without entropy =      -80.24124103  energy(sigma->0) =      -80.25393804


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




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


    POTLOK:  cpu time      0.0999: real time      0.0999
    SETDIJ:  cpu time      2.9245: real time      2.9249
     EDDAV:  cpu time      2.3676: real time      2.3679
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3418: real time      0.3418
    MIXING:  cpu time      0.0927: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time      5.8272: real time      5.8281

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3440242E-03  (-0.2283020E-03)
 number of electron     127.0000012 magnetization       1.1489883
 augmentation part       37.9331079 magnetization       0.5968564

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039345 electrons x Angstroem
 Tr[quadrupol]      -637.320721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000256 eV
 added-field ion interaction         -0.490895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96819E-02    rms(broyden)= 0.96800E-02
  rms(prec ) = 0.99840E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9140
  1.9140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63151518
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.70710453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00005730
  PAW double counting   =     11051.25873354   -10745.06717619
  entropy T*S    EENTRO =        -0.02540800
  eigenvalues    EBANDS =      -443.16460671
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26697908 eV

  energy without entropy =      -80.24157108  energy(sigma->0) =      -80.25427508


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9269: real time      2.9273
     EDDAV:  cpu time      2.3547: real time      2.3550
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3396: real time      0.3396
    MIXING:  cpu time      0.0933: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time      5.8155: real time      5.8164

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2350837E-03  (-0.1829203E-04)
 number of electron     127.0000012 magnetization       1.1490085
 augmentation part       37.9330780 magnetization       0.5966373

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041653 electrons x Angstroem
 Tr[quadrupol]      -637.318261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000287 eV
 added-field ion interaction         -0.519695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93112E-02    rms(broyden)= 0.93109E-02
  rms(prec ) = 0.12352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2595
  2.1865  0.3326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.60268408
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.69231270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00168782
  PAW double counting   =     11051.15981149   -10744.96904943
  entropy T*S    EENTRO =        -0.02524361
  eigenvalues    EBANDS =      -443.15180214
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26721416 eV

  energy without entropy =      -80.24197055  energy(sigma->0) =      -80.25459236


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1001
    SETDIJ:  cpu time      2.9259: real time      2.9264
     EDDAV:  cpu time      2.3133: real time      2.3138
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3679: real time      0.3679
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      5.8047: real time      5.8057

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.6438719E-04  (-0.2476621E-04)
 number of electron     127.0000012 magnetization       1.1490014
 augmentation part       37.9336875 magnetization       0.5971865

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038442 electrons x Angstroem
 Tr[quadrupol]      -637.319193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000245 eV
 added-field ion interaction         -0.479624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53880E-02    rms(broyden)= 0.53878E-02
  rms(prec ) = 0.74575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0252
  2.3173  0.5473  0.2110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64279799
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.67124552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00105644
  PAW double counting   =     11051.14381535   -10744.95309988
  entropy T*S    EENTRO =        -0.02550135
  eigenvalues    EBANDS =      -443.21198314
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26714978 eV

  energy without entropy =      -80.24164843  energy(sigma->0) =      -80.25439910


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      2.9269: real time      2.9276
     EDDAV:  cpu time      2.2793: real time      2.2796
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3415: real time      0.3416
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      5.7549: real time      5.7560

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3119412E-04  (-0.6560565E-05)
 number of electron     127.0000012 magnetization       1.1489570
 augmentation part       37.9330409 magnetization       0.5970557

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039889 electrons x Angstroem
 Tr[quadrupol]      -637.320244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000264 eV
 added-field ion interaction         -0.497683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30358E-02    rms(broyden)= 0.30358E-02
  rms(prec ) = 0.33922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9980
  2.4935  0.9790  0.3347  0.1848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62471977
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.71418830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00054379
  PAW double counting   =     11051.16283809   -10744.97149561
  entropy T*S    EENTRO =        -0.02536245
  eigenvalues    EBANDS =      -443.15118421
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26711858 eV

  energy without entropy =      -80.24175613  energy(sigma->0) =      -80.25443736


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1003
    SETDIJ:  cpu time      2.9230: real time      2.9239
     EDDAV:  cpu time      2.3713: real time      2.3716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3425: real time      0.3425
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      5.8349: real time      5.8362

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1713524E-05  (-0.9658930E-06)
 number of electron     127.0000012 magnetization       1.1489583
 augmentation part       37.9331102 magnetization       0.5967980

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039605 electrons x Angstroem
 Tr[quadrupol]      -637.319943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000260 eV
 added-field ion interaction         -0.494139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73748E-03    rms(broyden)= 0.73740E-03
  rms(prec ) = 0.79727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9906
  2.5409  1.2831  0.6044  0.3384  0.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62826792
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.70156821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00031492
  PAW double counting   =     11051.13943622   -10744.94800674
  entropy T*S    EENTRO =        -0.02539401
  eigenvalues    EBANDS =      -443.16717730
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26711687 eV

  energy without entropy =      -80.24172286  energy(sigma->0) =      -80.25441987


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1031
    SETDIJ:  cpu time      2.9232: real time      2.9236
     EDDAV:  cpu time      1.9465: real time      1.9468
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3420: real time      0.3420
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      5.4133: real time      5.4142

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2215078E-05  (-0.1019970E-06)
 number of electron     127.0000012 magnetization       1.1489324
 augmentation part       37.9331835 magnetization       0.5969481

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039650 electrons x Angstroem
 Tr[quadrupol]      -637.319671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000260 eV
 added-field ion interaction         -0.494701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38973E-03    rms(broyden)= 0.38971E-03
  rms(prec ) = 0.43025E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9695
  2.5555  1.5173  0.7095  0.1860  0.3467  0.5020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62770542
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.69812085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00053258
  PAW double counting   =     11051.13496936   -10744.94374493
  entropy T*S    EENTRO =        -0.02538499
  eigenvalues    EBANDS =      -443.17008600
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26711908 eV

  energy without entropy =      -80.24173409  energy(sigma->0) =      -80.25442659


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1001
    SETDIJ:  cpu time      2.9264: real time      2.9271
     EDDAV:  cpu time      1.9335: real time      1.9338
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3462: real time      0.3463
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      5.4064: real time      5.4075

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1609653E-05  (-0.4698737E-07)
 number of electron     127.0000012 magnetization       1.1489264
 augmentation part       37.9332005 magnetization       0.5967865

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039671 electrons x Angstroem
 Tr[quadrupol]      -637.319524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000261 eV
 added-field ion interaction         -0.494962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27349E-03    rms(broyden)= 0.27348E-03
  rms(prec ) = 0.30760E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0231
  2.6202  2.0661  0.9565  0.6221  0.1861  0.3553  0.3553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62744408
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.69630018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00060352
  PAW double counting   =     11051.13661070   -10744.94543626
  entropy T*S    EENTRO =        -0.02539645
  eigenvalues    EBANDS =      -443.17165644
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26712069 eV

  energy without entropy =      -80.24172425  energy(sigma->0) =      -80.25442247


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      2.9257: real time      2.9260
     EDDAV:  cpu time      1.8741: real time      1.8744
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3415: real time      0.3415
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      5.3521: real time      5.3528

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1873428E-05  (-0.1933509E-07)
 number of electron     127.0000012 magnetization       1.1489090
 augmentation part       37.9331862 magnetization       0.5969512

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039648 electrons x Angstroem
 Tr[quadrupol]      -637.319510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000260 eV
 added-field ion interaction         -0.494677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18067E-03    rms(broyden)= 0.18067E-03
  rms(prec ) = 0.20507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9925
  2.6790  2.2015  1.0175  0.5863  0.5863  0.1861  0.3607  0.3226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62772892
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.69719473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00058797
  PAW double counting   =     11051.14169508   -10744.95052088
  entropy T*S    EENTRO =        -0.02538893
  eigenvalues    EBANDS =      -443.17104032
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26712257 eV

  energy without entropy =      -80.24173363  energy(sigma->0) =      -80.25442810


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.9335: real time      2.9338
     EDDAV:  cpu time      1.8766: real time      1.8769
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9111: real time      4.9119

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4261310E-06  (-0.6551895E-08)
 number of electron     127.0000012 magnetization       1.1489090
 augmentation part       37.9331862 magnetization       0.5969512

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039667 electrons x Angstroem
 Tr[quadrupol]      -637.319425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000261 eV
 added-field ion interaction         -0.494918 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62748788
  Ewald energy   TEWEN  =     28817.58903750
  -Hartree energ DENC   =    -38292.69559895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.00056945
  PAW double counting   =     11051.14115971   -10744.94997735
  entropy T*S    EENTRO =        -0.02539262
  eigenvalues    EBANDS =      -443.17238144
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26712299 eV

  energy without entropy =      -80.24173037  energy(sigma->0) =      -80.25442668


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




 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 -73.7432       2 -73.7520       3 -73.7513       4 -73.7757       5 -74.1285
       6 -73.9504       7 -74.1269       8 -74.1218       9 -74.6422      10 -73.6405
      11 -73.6393      12 -73.6273      13 -75.2068      14 -38.9695
 
 
 
 E-fermi :   0.0611     XC(G=0):  -5.6268     alpha+bet : -5.6950

 val. band max:        0.0398156645   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0621988726   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0223832081
 Fermi energy:         0.0611256025

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8532      1.00000
      2      -9.1811      1.00000
      3      -7.5921      1.00000
      4      -7.0826      1.00000
      5      -6.8068      1.00000
      6      -6.5985      1.00000
      7      -6.5832      1.00000
      8      -6.5018      1.00000
      9      -6.3636      1.00000
     10      -6.3608      1.00000
     11      -6.3046      1.00000
     12      -5.9235      1.00000
     13      -5.9191      1.00000
     14      -5.8538      1.00000
     15      -5.7819      1.00000
     16      -5.7674      1.00000
     17      -5.6849      1.00000
     18      -4.6724      1.00000
     19      -4.5528      1.00000
     20      -4.1409      1.00000
     21      -4.0074      1.00000
     22      -3.9745      1.00000
     23      -3.9160      1.00000
     24      -3.7710      1.00000
     25      -3.6445      1.00000
     26      -3.6436      1.00000
     27      -3.5234      1.00000
     28      -3.3298      1.00000
     29      -3.3250      1.00000
     30      -3.2027      1.00000
     31      -3.2009      1.00000
     32      -2.9888      1.00000
     33      -2.9343      1.00000
     34      -2.8666      1.00000
     35      -2.8561      1.00000
     36      -2.4287      1.00000
     37      -2.2684      1.00000
     38      -2.2291      1.00000
     39      -1.9280      1.00000
     40      -1.5572      1.00000
     41      -1.4547      1.00000
     42      -1.4200      1.00000
     43      -1.4056      1.00000
     44      -1.3707      1.00000
     45      -1.3490      1.00000
     46      -1.3101      1.00000
     47      -0.9387      1.00000
     48      -0.7764      1.00000
     49      -0.6923      1.00000
     50      -0.6292      1.00000
     51      -0.3800      1.00000
     52      -0.3438      1.00000
     53      -0.2703      1.00000
     54      -0.2116      1.00000
     55      -0.2050      1.00000
     56      -0.1235      1.00000
     57      -0.1101      1.00000
     58       0.0319      0.79606
     59       0.0622      0.48789
     60       0.0648      0.45857
     61       0.2042      0.00003
     62       0.2514      0.00000
     63       0.2555      0.00000
     64       0.3778      0.00000
     65       0.3785      0.00000
     66       0.3789      0.00000
     67       0.4661      0.00000
     68       0.9744      0.00000
     69       1.1355      0.00000
     70       1.2699      0.00000
     71       1.6088      0.00000
     72       2.7092      0.00000
     73       2.7387      0.00000
     74       2.7698      0.00000
     75       2.7798      0.00000
     76       2.8082      0.00000
     77       2.8454      0.00000
     78       5.2729      0.00000
     79       5.6619      0.00000
     80       5.8447      0.00000
     81       5.8673      0.00000
     82       5.9363      0.00000
     83       6.0599      0.00000
     84       6.0935      0.00000
     85       6.4227      0.00000
     86       6.4717      0.00000
     87       6.7934      0.00000
     88       6.8527      0.00000
     89       7.7494      0.00000
     90       7.9857      0.00000
     91       8.5550      0.00000
     92       9.1798      0.00000
     93       9.4334      0.00000
     94       9.8419      0.00000
     95      10.1620      0.00000
     96      10.6152      0.00000
     97      10.7935      0.00000
     98      10.9288      0.00000
     99      11.0226      0.00000
    100      11.0351      0.00000
    101      11.0879      0.00000
    102      11.1386      0.00000
    103      11.2590      0.00000
    104      11.5573      0.00000
    105      11.9880      0.00000
    106      12.0672      0.00000
    107      12.1326      0.00000
    108      12.2605      0.00000
    109      12.4506      0.00000
    110      12.5110      0.00000
    111      12.5952      0.00000
    112      12.7847      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8517      1.00000
      2      -7.4291      1.00000
      3      -7.3308      1.00000
      4      -6.6883      1.00000
      5      -6.0920      1.00000
      6      -6.0275      1.00000
      7      -5.7256      1.00000
      8      -5.6602      1.00000
      9      -5.5420      1.00000
     10      -5.5308      1.00000
     11      -5.3771      1.00000
     12      -5.3437      1.00000
     13      -5.0591      1.00000
     14      -5.0217      1.00000
     15      -4.8177      1.00000
     16      -4.7224      1.00000
     17      -4.6525      1.00000
     18      -4.6338      1.00000
     19      -4.4091      1.00000
     20      -4.3124      1.00000
     21      -4.2335      1.00000
     22      -4.1914      1.00000
     23      -4.1599      1.00000
     24      -4.1180      1.00000
     25      -3.9577      1.00000
     26      -3.7170      1.00000
     27      -3.6338      1.00000
     28      -3.5969      1.00000
     29      -3.5139      1.00000
     30      -3.3821      1.00000
     31      -3.3417      1.00000
     32      -3.3122      1.00000
     33      -3.1930      1.00000
     34      -3.0621      1.00000
     35      -3.0357      1.00000
     36      -2.9806      1.00000
     37      -2.9561      1.00000
     38      -2.9254      1.00000
     39      -2.8425      1.00000
     40      -2.6652      1.00000
     41      -2.6404      1.00000
     42      -2.5420      1.00000
     43      -2.4268      1.00000
     44      -2.1905      1.00000
     45      -2.1687      1.00000
     46      -2.0852      1.00000
     47      -1.8601      1.00000
     48      -1.8469      1.00000
     49      -1.7652      1.00000
     50      -1.7447      1.00000
     51      -1.6433      1.00000
     52      -1.5970      1.00000
     53      -1.5635      1.00000
     54      -1.4714      1.00000
     55      -1.4484      1.00000
     56      -1.3065      1.00000
     57      -0.9288      1.00000
     58      -0.8882      1.00000
     59      -0.8379      1.00000
     60      -0.7410      1.00000
     61      -0.5513      1.00000
     62      -0.4778      1.00000
     63      -0.2202      1.00000
     64      -0.1384      1.00000
     65      -0.0500      0.99916
     66       0.0329      0.78788
     67       0.1061      0.10171
     68       0.4682      0.00000
     69       1.4960      0.00000
     70       2.0321      0.00000
     71       2.1189      0.00000
     72       2.1761      0.00000
     73       3.0064      0.00000
     74       3.0125      0.00000
     75       4.5337      0.00000
     76       4.6853      0.00000
     77       4.8146      0.00000
     78       5.4519      0.00000
     79       6.3975      0.00000
     80       6.8500      0.00000
     81       7.2899      0.00000
     82       7.3966      0.00000
     83       7.4765      0.00000
     84       7.5991      0.00000
     85       7.8159      0.00000
     86       7.9341      0.00000
     87       7.9779      0.00000
     88       8.0082      0.00000
     89       8.2867      0.00000
     90       8.5844      0.00000
     91       9.1866      0.00000
     92       9.4395      0.00000
     93       9.4808      0.00000
     94       9.6443      0.00000
     95       9.7234      0.00000
     96       9.8725      0.00000
     97      10.0084      0.00000
     98      10.0832      0.00000
     99      10.5098      0.00000
    100      10.6433      0.00000
    101      10.9757      0.00000
    102      11.1052      0.00000
    103      11.4550      0.00000
    104      11.5454      0.00000
    105      11.8867      0.00000
    106      12.1075      0.00000
    107      12.2588      0.00000
    108      12.5247      0.00000
    109      12.5944      0.00000
    110      12.7113      0.00000
    111      12.7908      0.00000
    112      12.8519      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8518      1.00000
      2      -7.4262      1.00000
      3      -7.3363      1.00000
      4      -6.6718      1.00000
      5      -6.0811      1.00000
      6      -6.0627      1.00000
      7      -5.6942      1.00000
      8      -5.6276      1.00000
      9      -5.5353      1.00000
     10      -5.5177      1.00000
     11      -5.3817      1.00000
     12      -5.3314      1.00000
     13      -5.0693      1.00000
     14      -5.0215      1.00000
     15      -4.9191      1.00000
     16      -4.7475      1.00000
     17      -4.6558      1.00000
     18      -4.6176      1.00000
     19      -4.4431      1.00000
     20      -4.3287      1.00000
     21      -4.2217      1.00000
     22      -4.1853      1.00000
     23      -4.1431      1.00000
     24      -4.1046      1.00000
     25      -3.8718      1.00000
     26      -3.7320      1.00000
     27      -3.6278      1.00000
     28      -3.6031      1.00000
     29      -3.5032      1.00000
     30      -3.3807      1.00000
     31      -3.3653      1.00000
     32      -3.3201      1.00000
     33      -3.1995      1.00000
     34      -3.0630      1.00000
     35      -3.0246      1.00000
     36      -2.9939      1.00000
     37      -2.9538      1.00000
     38      -2.9149      1.00000
     39      -2.8173      1.00000
     40      -2.6773      1.00000
     41      -2.6335      1.00000
     42      -2.5387      1.00000
     43      -2.5207      1.00000
     44      -2.1894      1.00000
     45      -2.1702      1.00000
     46      -2.0730      1.00000
     47      -1.8656      1.00000
     48      -1.8459      1.00000
     49      -1.7550      1.00000
     50      -1.7432      1.00000
     51      -1.6432      1.00000
     52      -1.6055      1.00000
     53      -1.5318      1.00000
     54      -1.4732      1.00000
     55      -1.4712      1.00000
     56      -1.3006      1.00000
     57      -0.9266      1.00000
     58      -0.8741      1.00000
     59      -0.8312      1.00000
     60      -0.7537      1.00000
     61      -0.5356      1.00000
     62      -0.4665      1.00000
     63      -0.2308      1.00000
     64      -0.1496      1.00000
     65      -0.0574      0.99960
     66       0.0237      0.85484
     67       0.1248      0.03596
     68       0.4855      0.00000
     69       1.5024      0.00000
     70       2.0332      0.00000
     71       2.1186      0.00000
     72       2.1793      0.00000
     73       3.0030      0.00000
     74       3.0113      0.00000
     75       4.5107      0.00000
     76       4.7093      0.00000
     77       4.8115      0.00000
     78       5.4718      0.00000
     79       6.4111      0.00000
     80       6.8407      0.00000
     81       7.2968      0.00000
     82       7.4357      0.00000
     83       7.4943      0.00000
     84       7.5950      0.00000
     85       7.8060      0.00000
     86       7.9572      0.00000
     87       7.9775      0.00000
     88       7.9855      0.00000
     89       8.2995      0.00000
     90       8.5389      0.00000
     91       9.1218      0.00000
     92       9.4007      0.00000
     93       9.5358      0.00000
     94       9.6491      0.00000
     95       9.7180      0.00000
     96       9.8998      0.00000
     97      10.0052      0.00000
     98      10.0310      0.00000
     99      10.4763      0.00000
    100      10.6473      0.00000
    101      10.9840      0.00000
    102      11.0951      0.00000
    103      11.3649      0.00000
    104      11.6168      0.00000
    105      11.9210      0.00000
    106      12.1475      0.00000
    107      12.3040      0.00000
    108      12.4978      0.00000
    109      12.6889      0.00000
    110      12.7175      0.00000
    111      12.7661      0.00000
    112      12.8417      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8520      1.00000
      2      -7.4274      1.00000
      3      -7.3294      1.00000
      4      -6.6704      1.00000
      5      -6.0983      1.00000
      6      -6.0582      1.00000
      7      -5.7076      1.00000
      8      -5.6468      1.00000
      9      -5.5401      1.00000
     10      -5.5188      1.00000
     11      -5.3906      1.00000
     12      -5.3062      1.00000
     13      -5.0614      1.00000
     14      -5.0174      1.00000
     15      -4.8647      1.00000
     16      -4.7503      1.00000
     17      -4.6598      1.00000
     18      -4.6098      1.00000
     19      -4.4347      1.00000
     20      -4.2862      1.00000
     21      -4.2426      1.00000
     22      -4.1851      1.00000
     23      -4.1371      1.00000
     24      -4.0439      1.00000
     25      -3.9600      1.00000
     26      -3.8015      1.00000
     27      -3.6166      1.00000
     28      -3.5802      1.00000
     29      -3.4891      1.00000
     30      -3.3807      1.00000
     31      -3.3541      1.00000
     32      -3.3144      1.00000
     33      -3.1896      1.00000
     34      -3.0582      1.00000
     35      -3.0334      1.00000
     36      -3.0059      1.00000
     37      -2.9551      1.00000
     38      -2.9241      1.00000
     39      -2.8105      1.00000
     40      -2.6808      1.00000
     41      -2.6575      1.00000
     42      -2.5666      1.00000
     43      -2.5355      1.00000
     44      -2.2248      1.00000
     45      -2.1790      1.00000
     46      -2.1548      1.00000
     47      -1.8632      1.00000
     48      -1.8310      1.00000
     49      -1.7666      1.00000
     50      -1.7432      1.00000
     51      -1.6369      1.00000
     52      -1.5985      1.00000
     53      -1.4743      1.00000
     54      -1.4692      1.00000
     55      -1.4280      1.00000
     56      -1.0704      1.00000
     57      -1.0468      1.00000
     58      -0.9087      1.00000
     59      -0.8565      1.00000
     60      -0.8264      1.00000
     61      -0.5160      1.00000
     62      -0.3772      1.00000
     63      -0.2254      1.00000
     64      -0.1864      1.00000
     65      -0.0560      0.99954
     66       0.0398      0.72666
     67       0.1193      0.04990
     68       0.4737      0.00000
     69       1.5407      0.00000
     70       2.0235      0.00000
     71       2.1100      0.00000
     72       2.1320      0.00000
     73       2.9724      0.00000
     74       3.0212      0.00000
     75       4.5130      0.00000
     76       4.6365      0.00000
     77       4.8157      0.00000
     78       5.4403      0.00000
     79       6.4701      0.00000
     80       6.7602      0.00000
     81       7.4156      0.00000
     82       7.4391      0.00000
     83       7.4674      0.00000
     84       7.4868      0.00000
     85       7.7569      0.00000
     86       7.9531      0.00000
     87       7.9786      0.00000
     88       8.0043      0.00000
     89       8.3005      0.00000
     90       8.6718      0.00000
     91       9.1776      0.00000
     92       9.3723      0.00000
     93       9.5482      0.00000
     94       9.7143      0.00000
     95       9.7813      0.00000
     96       9.8091      0.00000
     97       9.9890      0.00000
     98      10.2345      0.00000
     99      10.4981      0.00000
    100      10.6924      0.00000
    101      11.0509      0.00000
    102      11.1980      0.00000
    103      11.4407      0.00000
    104      11.6766      0.00000
    105      11.8830      0.00000
    106      12.0913      0.00000
    107      12.3758      0.00000
    108      12.4379      0.00000
    109      12.5924      0.00000
    110      12.6992      0.00000
    111      12.8254      0.00000
    112      12.8589      0.00000
 Fermi energy:         0.0611256025

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8407      1.00000
      2      -9.1647      1.00000
      3      -7.5850      1.00000
      4      -7.0375      1.00000
      5      -6.7735      1.00000
      6      -6.5152      1.00000
      7      -6.4929      1.00000
      8      -6.4361      1.00000
      9      -6.3307      1.00000
     10      -6.3282      1.00000
     11      -6.2682      1.00000
     12      -5.9054      1.00000
     13      -5.9017      1.00000
     14      -5.8360      1.00000
     15      -5.7252      1.00000
     16      -5.7095      1.00000
     17      -5.6268      1.00000
     18      -4.6489      1.00000
     19      -4.5323      1.00000
     20      -4.1165      1.00000
     21      -3.9568      1.00000
     22      -3.9120      1.00000
     23      -3.8482      1.00000
     24      -3.6952      1.00000
     25      -3.5217      1.00000
     26      -3.5196      1.00000
     27      -3.4620      1.00000
     28      -3.2766      1.00000
     29      -3.2695      1.00000
     30      -3.1770      1.00000
     31      -3.1746      1.00000
     32      -2.9631      1.00000
     33      -2.8672      1.00000
     34      -2.8018      1.00000
     35      -2.7966      1.00000
     36      -2.3927      1.00000
     37      -2.2451      1.00000
     38      -2.2039      1.00000
     39      -1.8587      1.00000
     40      -1.5253      1.00000
     41      -1.4078      1.00000
     42      -1.3505      1.00000
     43      -1.3346      1.00000
     44      -1.3274      1.00000
     45      -1.2903      1.00000
     46      -1.2377      1.00000
     47      -0.8948      1.00000
     48      -0.7454      1.00000
     49      -0.6629      1.00000
     50      -0.5830      1.00000
     51      -0.3115      1.00000
     52      -0.2788      1.00000
     53      -0.2156      1.00000
     54      -0.1633      1.00000
     55      -0.1549      1.00000
     56      -0.0595      0.99968
     57      -0.0445      0.99859
     58       0.1905      0.00013
     59       0.2007      0.00004
     60       0.2066      0.00002
     61       0.2529      0.00000
     62       0.2865      0.00000
     63       0.2908      0.00000
     64       0.4221      0.00000
     65       0.4582      0.00000
     66       0.4619      0.00000
     67       0.4891      0.00000
     68       0.9922      0.00000
     69       1.1429      0.00000
     70       1.2801      0.00000
     71       1.6248      0.00000
     72       2.7418      0.00000
     73       2.7815      0.00000
     74       2.8099      0.00000
     75       2.8210      0.00000
     76       2.8644      0.00000
     77       2.8856      0.00000
     78       5.2704      0.00000
     79       5.6614      0.00000
     80       5.8660      0.00000
     81       5.8962      0.00000
     82       5.9959      0.00000
     83       6.0859      0.00000
     84       6.1186      0.00000
     85       6.4374      0.00000
     86       6.4824      0.00000
     87       6.8394      0.00000
     88       6.9041      0.00000
     89       7.7783      0.00000
     90       7.9712      0.00000
     91       8.5637      0.00000
     92       9.1902      0.00000
     93       9.4458      0.00000
     94       9.8548      0.00000
     95      10.1862      0.00000
     96      10.6345      0.00000
     97      10.8067      0.00000
     98      10.9338      0.00000
     99      11.0266      0.00000
    100      11.0400      0.00000
    101      11.0925      0.00000
    102      11.1405      0.00000
    103      11.2546      0.00000
    104      11.5590      0.00000
    105      11.9849      0.00000
    106      12.0546      0.00000
    107      12.1198      0.00000
    108      12.2403      0.00000
    109      12.4358      0.00000
    110      12.4890      0.00000
    111      12.5753      0.00000
    112      12.7620      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8392      1.00000
      2      -7.4091      1.00000
      3      -7.3083      1.00000
      4      -6.6768      1.00000
      5      -6.0715      1.00000
      6      -6.0028      1.00000
      7      -5.6751      1.00000
      8      -5.5932      1.00000
      9      -5.5041      1.00000
     10      -5.4850      1.00000
     11      -5.3319      1.00000
     12      -5.2971      1.00000
     13      -4.9738      1.00000
     14      -4.9172      1.00000
     15      -4.7637      1.00000
     16      -4.6776      1.00000
     17      -4.6138      1.00000
     18      -4.5955      1.00000
     19      -4.3749      1.00000
     20      -4.2831      1.00000
     21      -4.1611      1.00000
     22      -4.1303      1.00000
     23      -4.0976      1.00000
     24      -4.0663      1.00000
     25      -3.8919      1.00000
     26      -3.6636      1.00000
     27      -3.6020      1.00000
     28      -3.5487      1.00000
     29      -3.4751      1.00000
     30      -3.3326      1.00000
     31      -3.3126      1.00000
     32      -3.2602      1.00000
     33      -3.1664      1.00000
     34      -3.0206      1.00000
     35      -3.0007      1.00000
     36      -2.9379      1.00000
     37      -2.9196      1.00000
     38      -2.8900      1.00000
     39      -2.7944      1.00000
     40      -2.6208      1.00000
     41      -2.5720      1.00000
     42      -2.4623      1.00000
     43      -2.3959      1.00000
     44      -2.1086      1.00000
     45      -2.0604      1.00000
     46      -2.0066      1.00000
     47      -1.8195      1.00000
     48      -1.7999      1.00000
     49      -1.7266      1.00000
     50      -1.6925      1.00000
     51      -1.6042      1.00000
     52      -1.5408      1.00000
     53      -1.5307      1.00000
     54      -1.4203      1.00000
     55      -1.3847      1.00000
     56      -1.2454      1.00000
     57      -0.8709      1.00000
     58      -0.7999      1.00000
     59      -0.7910      1.00000
     60      -0.6814      1.00000
     61      -0.5046      1.00000
     62      -0.4162      1.00000
     63      -0.1665      1.00000
     64      -0.0836      0.99998
     65       0.0214      0.86916
     66       0.1566      0.00347
     67       0.2007      0.00004
     68       0.5215      0.00000
     69       1.5458      0.00000
     70       2.1056      0.00000
     71       2.1839      0.00000
     72       2.2272      0.00000
     73       3.0313      0.00000
     74       3.0483      0.00000
     75       4.5556      0.00000
     76       4.7167      0.00000
     77       4.8526      0.00000
     78       5.4862      0.00000
     79       6.4050      0.00000
     80       6.8507      0.00000
     81       7.2851      0.00000
     82       7.4353      0.00000
     83       7.5106      0.00000
     84       7.6022      0.00000
     85       7.7955      0.00000
     86       7.9056      0.00000
     87       7.9886      0.00000
     88       8.0271      0.00000
     89       8.3099      0.00000
     90       8.6036      0.00000
     91       9.1897      0.00000
     92       9.4435      0.00000
     93       9.4919      0.00000
     94       9.6391      0.00000
     95       9.7312      0.00000
     96       9.8701      0.00000
     97      10.0083      0.00000
     98      10.0803      0.00000
     99      10.5153      0.00000
    100      10.6444      0.00000
    101      10.9458      0.00000
    102      11.0763      0.00000
    103      11.4596      0.00000
    104      11.5502      0.00000
    105      11.8850      0.00000
    106      12.1170      0.00000
    107      12.2656      0.00000
    108      12.5229      0.00000
    109      12.5935      0.00000
    110      12.7094      0.00000
    111      12.7975      0.00000
    112      12.8591      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8393      1.00000
      2      -7.4066      1.00000
      3      -7.3141      1.00000
      4      -6.6605      1.00000
      5      -6.0617      1.00000
      6      -6.0363      1.00000
      7      -5.6406      1.00000
      8      -5.5660      1.00000
      9      -5.4975      1.00000
     10      -5.4724      1.00000
     11      -5.3368      1.00000
     12      -5.2849      1.00000
     13      -4.9899      1.00000
     14      -4.9156      1.00000
     15      -4.8604      1.00000
     16      -4.7049      1.00000
     17      -4.6181      1.00000
     18      -4.5794      1.00000
     19      -4.3903      1.00000
     20      -4.2995      1.00000
     21      -4.1499      1.00000
     22      -4.1260      1.00000
     23      -4.1119      1.00000
     24      -4.0219      1.00000
     25      -3.8113      1.00000
     26      -3.6861      1.00000
     27      -3.6024      1.00000
     28      -3.5484      1.00000
     29      -3.4651      1.00000
     30      -3.3362      1.00000
     31      -3.3268      1.00000
     32      -3.2657      1.00000
     33      -3.1729      1.00000
     34      -3.0217      1.00000
     35      -2.9896      1.00000
     36      -2.9522      1.00000
     37      -2.9170      1.00000
     38      -2.8786      1.00000
     39      -2.7680      1.00000
     40      -2.6322      1.00000
     41      -2.5714      1.00000
     42      -2.4887      1.00000
     43      -2.4599      1.00000
     44      -2.1019      1.00000
     45      -2.0594      1.00000
     46      -1.9970      1.00000
     47      -1.8197      1.00000
     48      -1.8015      1.00000
     49      -1.7279      1.00000
     50      -1.6803      1.00000
     51      -1.6053      1.00000
     52      -1.5512      1.00000
     53      -1.4970      1.00000
     54      -1.4232      1.00000
     55      -1.4052      1.00000
     56      -1.2390      1.00000
     57      -0.8691      1.00000
     58      -0.7868      1.00000
     59      -0.7835      1.00000
     60      -0.6944      1.00000
     61      -0.4882      1.00000
     62      -0.4047      1.00000
     63      -0.1796      1.00000
     64      -0.0926      0.99999
     65       0.0121      0.91721
     66       0.1502      0.00589
     67       0.2129      0.00001
     68       0.5396      0.00000
     69       1.5532      0.00000
     70       2.1067      0.00000
     71       2.1801      0.00000
     72       2.2315      0.00000
     73       3.0247      0.00000
     74       3.0495      0.00000
     75       4.5339      0.00000
     76       4.7413      0.00000
     77       4.8480      0.00000
     78       5.5037      0.00000
     79       6.4214      0.00000
     80       6.8394      0.00000
     81       7.2956      0.00000
     82       7.4730      0.00000
     83       7.5285      0.00000
     84       7.5952      0.00000
     85       7.7856      0.00000
     86       7.9306      0.00000
     87       7.9873      0.00000
     88       8.0041      0.00000
     89       8.3233      0.00000
     90       8.5579      0.00000
     91       9.1312      0.00000
     92       9.4024      0.00000
     93       9.5424      0.00000
     94       9.6523      0.00000
     95       9.7185      0.00000
     96       9.8969      0.00000
     97      10.0018      0.00000
     98      10.0320      0.00000
     99      10.4794      0.00000
    100      10.6518      0.00000
    101      10.9595      0.00000
    102      11.0599      0.00000
    103      11.3614      0.00000
    104      11.6222      0.00000
    105      11.9308      0.00000
    106      12.1575      0.00000
    107      12.3047      0.00000
    108      12.4985      0.00000
    109      12.6844      0.00000
    110      12.7186      0.00000
    111      12.7659      0.00000
    112      12.8572      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8395      1.00000
      2      -7.4077      1.00000
      3      -7.3075      1.00000
      4      -6.6588      1.00000
      5      -6.0801      1.00000
      6      -6.0327      1.00000
      7      -5.6575      1.00000
      8      -5.5839      1.00000
      9      -5.5000      1.00000
     10      -5.4751      1.00000
     11      -5.3460      1.00000
     12      -5.2593      1.00000
     13      -4.9752      1.00000
     14      -4.9126      1.00000
     15      -4.8094      1.00000
     16      -4.7083      1.00000
     17      -4.6192      1.00000
     18      -4.5721      1.00000
     19      -4.3929      1.00000
     20      -4.2342      1.00000
     21      -4.1865      1.00000
     22      -4.1186      1.00000
     23      -4.1003      1.00000
     24      -3.9751      1.00000
     25      -3.9094      1.00000
     26      -3.7443      1.00000
     27      -3.5871      1.00000
     28      -3.5239      1.00000
     29      -3.4557      1.00000
     30      -3.3285      1.00000
     31      -3.3256      1.00000
     32      -3.2606      1.00000
     33      -3.1634      1.00000
     34      -3.0156      1.00000
     35      -2.9948      1.00000
     36      -2.9637      1.00000
     37      -2.9183      1.00000
     38      -2.8890      1.00000
     39      -2.7614      1.00000
     40      -2.6440      1.00000
     41      -2.6096      1.00000
     42      -2.5182      1.00000
     43      -2.4563      1.00000
     44      -2.1664      1.00000
     45      -2.0759      1.00000
     46      -2.0296      1.00000
     47      -1.8108      1.00000
     48      -1.7974      1.00000
     49      -1.7181      1.00000
     50      -1.6976      1.00000
     51      -1.6002      1.00000
     52      -1.5422      1.00000
     53      -1.4181      1.00000
     54      -1.4149      1.00000
     55      -1.3875      1.00000
     56      -1.0072      1.00000
     57      -0.9850      1.00000
     58      -0.8439      1.00000
     59      -0.7784      1.00000
     60      -0.7765      1.00000
     61      -0.4632      1.00000
     62      -0.3281      1.00000
     63      -0.1711      1.00000
     64      -0.1275      1.00000
     65       0.0148      0.90490
     66       0.1580      0.00308
     67       0.2103      0.00001
     68       0.5271      0.00000
     69       1.5901      0.00000
     70       2.0849      0.00000
     71       2.1726      0.00000
     72       2.1918      0.00000
     73       2.9939      0.00000
     74       3.0589      0.00000
     75       4.5402      0.00000
     76       4.6599      0.00000
     77       4.8538      0.00000
     78       5.4757      0.00000
     79       6.4799      0.00000
     80       6.7621      0.00000
     81       7.4249      0.00000
     82       7.4428      0.00000
     83       7.4910      0.00000
     84       7.5185      0.00000
     85       7.7327      0.00000
     86       7.9215      0.00000
     87       7.9953      0.00000
     88       8.0278      0.00000
     89       8.3239      0.00000
     90       8.6926      0.00000
     91       9.1734      0.00000
     92       9.3782      0.00000
     93       9.5606      0.00000
     94       9.7127      0.00000
     95       9.7865      0.00000
     96       9.8026      0.00000
     97       9.9889      0.00000
     98      10.2336      0.00000
     99      10.4985      0.00000
    100      10.6982      0.00000
    101      11.0144      0.00000
    102      11.1662      0.00000
    103      11.4492      0.00000
    104      11.6834      0.00000
    105      11.8871      0.00000
    106      12.0997      0.00000
    107      12.3836      0.00000
    108      12.4328      0.00000
    109      12.6011      0.00000
    110      12.6924      0.00000
    111      12.8255      0.00000
    112      12.8738      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  -6.792   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  -6.774   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
 -6.774   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   0.006   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  -0.182  -0.007  -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  -0.008  -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  -2.925  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.182  -0.055   0.127   4.576   0.011   0.021   0.037  -0.080  -2.657  -0.005   0.051  -0.021  -0.000  -0.008  -0.278   0.000
 -0.007  -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   2.475   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   0.029   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
  0.006   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  -1.717  -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   0.004  -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  -0.073  -0.018  -0.043   0.015  -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   0.190  -0.007   0.081  -0.080  -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   0.081   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.002   0.000
 -0.120  -0.018  -0.080  -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
 -0.073  -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  -0.054  -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
  0.015  -0.002   0.022  -0.005   0.011  -0.009   0.001  -0.014   0.003  -0.006  -0.005   0.003  -0.000  -0.003  -0.001   0.000
 -0.004  -0.000   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  -0.002   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)         0.133        -0.122
    CHARGE:  cpu time      0.4400: real time      0.4401
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7189: real time      2.7191
    STRESS:  cpu time      4.4421: real time      4.4425
    FORCOR:  cpu time      0.0619: real time      0.0619
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1121: real time      0.1121
    OFIELD:  cpu time      0.0001: real time      0.0001

  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   35564.54554 35484.65424-42231.62436    -1.28990    -0.70962    24.29009
  Hartree 37566.59978 37551.48152-36825.38467    -0.12258    -0.04083     3.69712
  E(xc)    -562.80457  -563.17719  -568.85663    -0.00291    -0.01279     0.11969
  Local  -75343.97973-75273.08711 76726.32671     0.84666     0.37050   -21.38339
  n-local    19.32996    19.53540    19.28321     0.04958     0.00270    -0.26053
  augment   623.14640   624.82194   665.85030    -0.04113     0.10274    -0.48245
  Kinetic  1842.90719  1865.90877  1953.18179     0.57496     0.33179    -6.02308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.13275   -18.73977     9.89902     0.01469     0.04450    -0.04255
  in kB     -56.11022   -54.95772    29.03065     0.04309     0.13050    -0.12478
  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
 -----------------------------------------------------------------------------------------------
   0.620E-01 0.217E-01 0.187E+04   -.102E+00 -.408E-01 -.187E+04   0.262E-01 0.155E-01 -.118E+01   0.342E-03 -.259E-03 -.995E-03
   -.457E-01 -.183E-01 0.187E+04   0.101E+00 -.351E-01 -.187E+04   -.309E-01 0.333E-01 -.118E+01   -.346E-03 -.194E-04 -.117E-02
   -.291E-01 -.435E-01 0.187E+04   0.470E-02 0.968E-01 -.187E+04   0.155E-01 -.328E-01 -.125E+01   0.208E-03 -.621E-04 -.766E-03
   0.496E-01 0.591E-02 0.187E+04   -.571E-02 -.202E-01 -.187E+04   -.218E-01 0.964E-02 -.232E+01   -.206E-03 0.330E-03 -.114E-02
   0.413E+00 0.166E+01 0.117E+03   -.426E+00 -.205E+01 -.116E+03   -.743E-03 0.394E+00 0.923E+00   -.631E-04 -.103E-03 -.131E-02
   -.616E-01 -.438E+00 0.117E+03   0.786E-01 0.419E+00 -.117E+03   -.194E-01 0.356E-01 0.993E+00   0.598E-04 -.107E-03 -.124E-02
   -.162E+01 -.852E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.333E+00 -.228E+00 0.796E+00   -.187E-04 0.136E-03 -.125E-02
   0.199E+01 -.559E+00 0.117E+03   -.228E+01 0.733E+00 -.117E+03   0.278E+00 -.188E+00 0.904E+00   0.176E-04 0.618E-04 -.115E-02
   -.467E+00 0.445E+00 -.148E+04   0.653E+00 -.439E+00 0.148E+04   -.177E+00 0.723E-03 -.231E+01   0.165E-03 -.398E-03 0.394E-03
   -.174E+01 -.150E+01 -.160E+04   0.160E+01 0.142E+01 0.160E+04   0.154E+00 0.855E-01 0.644E+00   -.202E-03 0.639E-05 -.740E-05
   -.151E+01 0.176E+00 -.160E+04   0.140E+01 -.158E+00 0.160E+04   0.106E+00 -.770E-02 0.102E+01   0.381E-03 0.930E-04 -.696E-04
   0.129E+01 0.141E+01 -.161E+04   -.127E+01 -.130E+01 0.161E+04   -.343E-01 -.118E+00 0.999E+00   -.392E-03 0.328E-03 0.616E-03
   0.470E+02 -.179E+01 -.139E+04   -.858E+02 0.319E+01 0.140E+04   0.388E+02 -.139E+01 -.116E+02   -.286E-03 -.254E-02 0.218E-03
   -.765E+02 0.261E+01 -.248E+03   0.841E+02 -.288E+01 0.251E+03   -.761E+01 0.262E+00 -.276E+01   -.751E-04 -.161E-03 -.131E-04
 -----------------------------------------------------------------------------------------------
   -.311E+02 0.113E+01 0.163E+02   -.284E-13 -.711E-14 0.398E-12   0.311E+02 -.113E+01 -.163E+02   -.414E-03 -.269E-02 -.789E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013383     -0.003945     -0.947166
      4.15779      0.80017      8.00000         0.024038     -0.020151     -0.927906
      2.77186      3.20067      8.00000        -0.008689      0.020413     -0.994721
      5.54372      3.20067      8.00000         0.021912     -0.004352     -1.574509
      5.54372      1.60033     10.26321        -0.013288      0.003809      1.160032
      2.77186      1.60033     10.26321        -0.002310      0.016610      0.988799
      6.92965      4.00083     10.26321        -0.002746     -0.008058      1.153074
      4.15779      4.00083     10.26321        -0.012865     -0.014482      1.118802
      5.52556      0.00477     12.73225         0.008938      0.005943      0.009550
      2.75218      0.00320     12.66015         0.012092      0.000659      0.005873
      6.90987      2.40635     12.66346        -0.004642      0.010869      0.006888
      4.14121      2.40687     12.66676        -0.007113     -0.008473      0.005315
      5.45011      0.01267     14.71877         0.008908      0.001818      0.013503
      3.60744      4.78163     15.02923        -0.010853     -0.000658     -0.017534
 -----------------------------------------------------------------------------------
    total drift:                               -0.000036      0.000163      0.000031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26712299 eV

  energy  without entropy=      -80.24173037  energy(sigma->0) =      -80.25442668
 d Force = 0.4023117E-04[ 0.197E-04, 0.607E-04]  d Energy = 0.4311015E-04-0.288E-05
 d Force = 0.4543434E-01[ 0.863E-01, 0.459E-02]  d Ewald  = 0.4546752E-01-0.332E-04
 


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


    POTLOK:  cpu time      3.0579: real time      3.0585


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


 Finite differences progress:
  Degree of freedom:   5/  6
  Displacement:        2/  2
  Total:              10/ 12
      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2970: real time      0.2970
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3337: real time      0.3337
     LOOP+:  cpu time     70.4045: real time     70.4185


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.9218: real time      2.9223
     EDDAV:  cpu time      2.2340: real time      2.2344
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3424: real time      0.3426
    MIXING:  cpu time      0.0915: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time      5.6799: real time      5.6810

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1271999E-02  (-0.1304332E-01)
 number of electron     127.0000012 magnetization       1.1488185
 augmentation part       37.9329209 magnetization       0.5971047

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039680 electrons x Angstroem
 Tr[quadrupol]      -637.304290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000261 eV
 added-field ion interaction         -0.495272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12544E-01    rms(broyden)= 0.12528E-01
  rms(prec ) = 0.13059E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62713400
  Ewald energy   TEWEN  =     28813.85339016
  -Hartree energ DENC   =    -38289.18124354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98465782
  PAW double counting   =     11051.14092075   -10744.94973041
  entropy T*S    EENTRO =        -0.02540235
  eigenvalues    EBANDS =      -442.93354984
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26585057 eV

  energy without entropy =      -80.24044822  energy(sigma->0) =      -80.25314939


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




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


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.9239: real time      2.9245
     EDDAV:  cpu time      2.3555: real time      2.3558
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3415: real time      0.3416
    MIXING:  cpu time      0.0925: real time      0.0925
    --------------------------------------------
      LOOP:  cpu time      5.8143: real time      5.8154

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1431009E-03  (-0.1307892E-03)
 number of electron     127.0000012 magnetization       1.1487510
 augmentation part       37.9316635 magnetization       0.5968058

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037979 electrons x Angstroem
 Tr[quadrupol]      -637.313672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000239 eV
 added-field ion interaction         -0.474037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84160E-02    rms(broyden)= 0.84133E-02
  rms(prec ) = 0.94645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9254
  0.9254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64839119
  Ewald energy   TEWEN  =     28813.85339016
  -Hartree energ DENC   =    -38289.31542051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.97785466
  PAW double counting   =     11050.77780085   -10744.58448241
  entropy T*S    EENTRO =        -0.02539728
  eigenvalues    EBANDS =      -442.81610317
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26599367 eV

  energy without entropy =      -80.24059639  energy(sigma->0) =      -80.25329503


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9222: real time      2.9226
     EDDAV:  cpu time      2.3516: real time      2.3519
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3457: real time      0.3458
    MIXING:  cpu time      0.0933: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time      5.8142: real time      5.8151

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1960421E-03  (-0.3583808E-04)
 number of electron     127.0000012 magnetization       1.1489049
 augmentation part       37.9320060 magnetization       0.5947688

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041880 electrons x Angstroem
 Tr[quadrupol]      -637.310412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000290 eV
 added-field ion interaction         -0.522730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11528E-01    rms(broyden)= 0.11527E-01
  rms(prec ) = 0.16250E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  1.2871  0.2611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.59964595
  Ewald energy   TEWEN  =     28813.85339016
  -Hartree energ DENC   =    -38289.29482039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98083885
  PAW double counting   =     11050.38720106   -10744.19559199
  entropy T*S    EENTRO =        -0.02521608
  eigenvalues    EBANDS =      -442.78961011
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26618971 eV

  energy without entropy =      -80.24097364  energy(sigma->0) =      -80.25358167


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.9241: real time      2.9245
     EDDAV:  cpu time      2.3854: real time      2.3863
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3677: real time      0.3677
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      5.8755: real time      5.8770

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1524888E-03  (-0.3550052E-04)
 number of electron     127.0000012 magnetization       1.1491543
 augmentation part       37.9331982 magnetization       0.5964955

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037917 electrons x Angstroem
 Tr[quadrupol]      -637.312072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000238 eV
 added-field ion interaction         -0.473264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70411E-02    rms(broyden)= 0.70410E-02
  rms(prec ) = 0.86190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  1.8179  0.4043  0.1946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64916432
  Ewald energy   TEWEN  =     28813.85339016
  -Hartree energ DENC   =    -38289.28203380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98115744
  PAW double counting   =     11050.15347218   -10743.96261160
  entropy T*S    EENTRO =        -0.02550652
  eigenvalues    EBANDS =      -442.85104224
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26603722 eV

  energy without entropy =      -80.24053070  energy(sigma->0) =      -80.25328396


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.9232: real time      2.9235
     EDDAV:  cpu time      2.3688: real time      2.3692
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3436: real time      0.3437
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      5.8424: real time      5.8433

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.2759814E-04  (-0.7100445E-05)
 number of electron     127.0000012 magnetization       1.1490824
 augmentation part       37.9325279 magnetization       0.5980247

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038696 electrons x Angstroem
 Tr[quadrupol]      -637.318171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000248 eV
 added-field ion interaction         -0.482984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45898E-02    rms(broyden)= 0.45897E-02
  rms(prec ) = 0.47954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8925
  2.4150  0.6409  0.3258  0.1881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.63943424
  Ewald energy   TEWEN  =     28813.85339016
  -Hartree energ DENC   =    -38289.43521718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98059236
  PAW double counting   =     11049.93142445   -10743.73951468
  entropy T*S    EENTRO =        -0.02532898
  eigenvalues    EBANDS =      -442.68876283
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26600962 eV

  energy without entropy =      -80.24068064  energy(sigma->0) =      -80.25334513


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1020
    SETDIJ:  cpu time      2.9245: real time      2.9250
     EDDAV:  cpu time      2.3742: real time      2.3746
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3413: real time      0.3413
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      5.8395: real time      5.8406

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2836161E-05  (-0.1360044E-05)
 number of electron     127.0000012 magnetization       1.1491999
 augmentation part       37.9325749 magnetization       0.5964094

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038300 electrons x Angstroem
 Tr[quadrupol]      -637.319951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000243 eV
 added-field ion interaction         -0.478042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88622E-03    rms(broyden)= 0.88601E-03
  rms(prec ) = 0.10421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  2.4689  0.7470  0.5398  0.1863  0.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64438211
  Ewald energy   TEWEN  =     28813.85339016
  -Hartree energ DENC   =    -38289.46476026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98025443
  PAW double counting   =     11049.76765538   -10743.57502444
  entropy T*S    EENTRO =        -0.02541038
  eigenvalues    EBANDS =      -442.66446661
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26600679 eV

  energy without entropy =      -80.24059641  energy(sigma->0) =      -80.25330160


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1014
    SETDIJ:  cpu time      2.9241: real time      2.9247
     EDDAV:  cpu time      2.3349: real time      2.3352
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3611: real time      5.3622

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.5528927E-06  (-0.3300761E-06)
 number of electron     127.0000012 magnetization       1.1491999
 augmentation part       37.9325749 magnetization       0.5964094

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038155 electrons x Angstroem
 Tr[quadrupol]      -637.321442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000241 eV
 added-field ion interaction         -0.476236 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64618951
  Ewald energy   TEWEN  =     28813.85339016
  -Hartree energ DENC   =    -38289.50057275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.98053443
  PAW double counting   =     11049.74690910   -10743.55414472
  entropy T*S    EENTRO =        -0.02536793
  eigenvalues    EBANDS =      -442.63091798
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26600734 eV

  energy without entropy =      -80.24063941  energy(sigma->0) =      -80.25332338


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




 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 -73.7484       3 -73.7477       4 -73.7721       5 -74.1251
       6 -73.9479       7 -74.1235       8 -74.1182       9 -74.6390      10 -73.6371
      11 -73.6360      12 -73.6241      13 -75.2029      14 -38.9141
 
 
 
 E-fermi :   0.0644     XC(G=0):  -5.6449     alpha+bet : -5.6949

 val. band max:        0.0432075562   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0654773892   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0222698330
 Fermi energy:         0.0644284271

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8178      1.00000
      2      -9.1777      1.00000
      3      -7.5889      1.00000
      4      -7.0790      1.00000
      5      -6.8072      1.00000
      6      -6.5948      1.00000
      7      -6.5798      1.00000
      8      -6.4999      1.00000
      9      -6.3600      1.00000
     10      -6.3572      1.00000
     11      -6.3008      1.00000
     12      -5.9198      1.00000
     13      -5.9154      1.00000
     14      -5.8502      1.00000
     15      -5.7782      1.00000
     16      -5.7639      1.00000
     17      -5.6824      1.00000
     18      -4.6641      1.00000
     19      -4.5484      1.00000
     20      -4.1375      1.00000
     21      -4.0027      1.00000
     22      -3.9709      1.00000
     23      -3.9130      1.00000
     24      -3.7665      1.00000
     25      -3.6412      1.00000
     26      -3.6403      1.00000
     27      -3.5104      1.00000
     28      -3.3262      1.00000
     29      -3.3213      1.00000
     30      -3.1992      1.00000
     31      -3.1974      1.00000
     32      -2.9845      1.00000
     33      -2.9308      1.00000
     34      -2.8623      1.00000
     35      -2.8526      1.00000
     36      -2.4240      1.00000
     37      -2.2650      1.00000
     38      -2.2254      1.00000
     39      -1.9257      1.00000
     40      -1.5524      1.00000
     41      -1.4510      1.00000
     42      -1.4167      1.00000
     43      -1.4022      1.00000
     44      -1.3674      1.00000
     45      -1.3455      1.00000
     46      -1.3049      1.00000
     47      -0.9351      1.00000
     48      -0.7729      1.00000
     49      -0.6887      1.00000
     50      -0.6254      1.00000
     51      -0.3767      1.00000
     52      -0.3403      1.00000
     53      -0.2668      1.00000
     54      -0.2080      1.00000
     55      -0.2016      1.00000
     56      -0.1202      1.00000
     57      -0.1068      1.00000
     58       0.0353      0.79473
     59       0.0655      0.48817
     60       0.0680      0.46014
     61       0.2069      0.00003
     62       0.2548      0.00000
     63       0.2589      0.00000
     64       0.3814      0.00000
     65       0.3820      0.00000
     66       0.3824      0.00000
     67       0.4695      0.00000
     68       0.9777      0.00000
     69       1.1399      0.00000
     70       1.2732      0.00000
     71       1.6097      0.00000
     72       2.7123      0.00000
     73       2.7418      0.00000
     74       2.7737      0.00000
     75       2.7835      0.00000
     76       2.8118      0.00000
     77       2.8482      0.00000
     78       5.2349      0.00000
     79       5.6575      0.00000
     80       5.8398      0.00000
     81       5.8707      0.00000
     82       5.9394      0.00000
     83       6.0587      0.00000
     84       6.0971      0.00000
     85       6.3897      0.00000
     86       6.4315      0.00000
     87       6.7956      0.00000
     88       6.8555      0.00000
     89       7.7424      0.00000
     90       7.9439      0.00000
     91       8.5252      0.00000
     92       9.1686      0.00000
     93       9.4339      0.00000
     94       9.8253      0.00000
     95      10.1518      0.00000
     96      10.6144      0.00000
     97      10.7828      0.00000
     98      10.9088      0.00000
     99      11.0228      0.00000
    100      11.0362      0.00000
    101      11.0887      0.00000
    102      11.1293      0.00000
    103      11.2234      0.00000
    104      11.5147      0.00000
    105      11.9597      0.00000
    106      12.0235      0.00000
    107      12.0944      0.00000
    108      12.2037      0.00000
    109      12.4209      0.00000
    110      12.4488      0.00000
    111      12.5418      0.00000
    112      12.7429      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8164      1.00000
      2      -7.4267      1.00000
      3      -7.3274      1.00000
      4      -6.6898      1.00000
      5      -6.0881      1.00000
      6      -6.0248      1.00000
      7      -5.7215      1.00000
      8      -5.6565      1.00000
      9      -5.5386      1.00000
     10      -5.5271      1.00000
     11      -5.3735      1.00000
     12      -5.3389      1.00000
     13      -5.0549      1.00000
     14      -5.0184      1.00000
     15      -4.8117      1.00000
     16      -4.7194      1.00000
     17      -4.6488      1.00000
     18      -4.6288      1.00000
     19      -4.4026      1.00000
     20      -4.3060      1.00000
     21      -4.2304      1.00000
     22      -4.1879      1.00000
     23      -4.1562      1.00000
     24      -4.1129      1.00000
     25      -3.9555      1.00000
     26      -3.7145      1.00000
     27      -3.6294      1.00000
     28      -3.5928      1.00000
     29      -3.5100      1.00000
     30      -3.3785      1.00000
     31      -3.3384      1.00000
     32      -3.3084      1.00000
     33      -3.1893      1.00000
     34      -3.0586      1.00000
     35      -3.0321      1.00000
     36      -2.9771      1.00000
     37      -2.9526      1.00000
     38      -2.9219      1.00000
     39      -2.8383      1.00000
     40      -2.6618      1.00000
     41      -2.6370      1.00000
     42      -2.5388      1.00000
     43      -2.4183      1.00000
     44      -2.1873      1.00000
     45      -2.1656      1.00000
     46      -2.0841      1.00000
     47      -1.8562      1.00000
     48      -1.8417      1.00000
     49      -1.7619      1.00000
     50      -1.7411      1.00000
     51      -1.6394      1.00000
     52      -1.5935      1.00000
     53      -1.5570      1.00000
     54      -1.4678      1.00000
     55      -1.4434      1.00000
     56      -1.3011      1.00000
     57      -0.9256      1.00000
     58      -0.8854      1.00000
     59      -0.8344      1.00000
     60      -0.7399      1.00000
     61      -0.5452      1.00000
     62      -0.4740      1.00000
     63      -0.2168      1.00000
     64      -0.1355      1.00000
     65      -0.0467      0.99917
     66       0.0364      0.78576
     67       0.1096      0.10087
     68       0.4697      0.00000
     69       1.5005      0.00000
     70       2.0354      0.00000
     71       2.1223      0.00000
     72       2.1772      0.00000
     73       3.0101      0.00000
     74       3.0151      0.00000
     75       4.5371      0.00000
     76       4.6862      0.00000
     77       4.8184      0.00000
     78       5.4473      0.00000
     79       6.3691      0.00000
     80       6.8304      0.00000
     81       7.2924      0.00000
     82       7.3998      0.00000
     83       7.4790      0.00000
     84       7.5498      0.00000
     85       7.7322      0.00000
     86       7.8820      0.00000
     87       7.9752      0.00000
     88       8.0065      0.00000
     89       8.2888      0.00000
     90       8.5732      0.00000
     91       9.1656      0.00000
     92       9.4206      0.00000
     93       9.4700      0.00000
     94       9.6139      0.00000
     95       9.7092      0.00000
     96       9.8436      0.00000
     97       9.9729      0.00000
     98      10.0622      0.00000
     99      10.4818      0.00000
    100      10.6501      0.00000
    101      10.8872      0.00000
    102      11.0347      0.00000
    103      11.4439      0.00000
    104      11.5411      0.00000
    105      11.8557      0.00000
    106      12.0937      0.00000
    107      12.2385      0.00000
    108      12.5013      0.00000
    109      12.5517      0.00000
    110      12.6786      0.00000
    111      12.7718      0.00000
    112      12.8405      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8164      1.00000
      2      -7.4238      1.00000
      3      -7.3330      1.00000
      4      -6.6738      1.00000
      5      -6.0766      1.00000
      6      -6.0591      1.00000
      7      -5.6905      1.00000
      8      -5.6238      1.00000
      9      -5.5316      1.00000
     10      -5.5145      1.00000
     11      -5.3771      1.00000
     12      -5.3274      1.00000
     13      -5.0645      1.00000
     14      -5.0183      1.00000
     15      -4.9136      1.00000
     16      -4.7441      1.00000
     17      -4.6518      1.00000
     18      -4.6138      1.00000
     19      -4.4377      1.00000
     20      -4.3250      1.00000
     21      -4.2177      1.00000
     22      -4.1816      1.00000
     23      -4.1397      1.00000
     24      -4.1011      1.00000
     25      -3.8661      1.00000
     26      -3.7262      1.00000
     27      -3.6246      1.00000
     28      -3.6001      1.00000
     29      -3.4998      1.00000
     30      -3.3770      1.00000
     31      -3.3625      1.00000
     32      -3.3166      1.00000
     33      -3.1961      1.00000
     34      -3.0594      1.00000
     35      -3.0210      1.00000
     36      -2.9896      1.00000
     37      -2.9504      1.00000
     38      -2.9114      1.00000
     39      -2.8136      1.00000
     40      -2.6738      1.00000
     41      -2.6291      1.00000
     42      -2.5353      1.00000
     43      -2.5115      1.00000
     44      -2.1858      1.00000
     45      -2.1667      1.00000
     46      -2.0641      1.00000
     47      -1.8622      1.00000
     48      -1.8423      1.00000
     49      -1.7517      1.00000
     50      -1.7394      1.00000
     51      -1.6397      1.00000
     52      -1.6019      1.00000
     53      -1.5317      1.00000
     54      -1.4696      1.00000
     55      -1.4675      1.00000
     56      -1.2986      1.00000
     57      -0.9228      1.00000
     58      -0.8703      1.00000
     59      -0.8278      1.00000
     60      -0.7469      1.00000
     61      -0.5344      1.00000
     62      -0.4632      1.00000
     63      -0.2272      1.00000
     64      -0.1455      1.00000
     65      -0.0541      0.99960
     66       0.0263      0.85966
     67       0.1283      0.03532
     68       0.4875      0.00000
     69       1.5055      0.00000
     70       2.0366      0.00000
     71       2.1224      0.00000
     72       2.1821      0.00000
     73       3.0073      0.00000
     74       3.0138      0.00000
     75       4.5122      0.00000
     76       4.7136      0.00000
     77       4.8153      0.00000
     78       5.4681      0.00000
     79       6.3787      0.00000
     80       6.8260      0.00000
     81       7.2966      0.00000
     82       7.4358      0.00000
     83       7.4977      0.00000
     84       7.5578      0.00000
     85       7.7195      0.00000
     86       7.9046      0.00000
     87       7.9723      0.00000
     88       7.9835      0.00000
     89       8.3024      0.00000
     90       8.5231      0.00000
     91       9.1065      0.00000
     92       9.3764      0.00000
     93       9.5184      0.00000
     94       9.6252      0.00000
     95       9.6908      0.00000
     96       9.8678      0.00000
     97       9.9763      0.00000
     98      10.0089      0.00000
     99      10.4556      0.00000
    100      10.6497      0.00000
    101      10.8823      0.00000
    102      11.0291      0.00000
    103      11.3647      0.00000
    104      11.6013      0.00000
    105      11.9026      0.00000
    106      12.1331      0.00000
    107      12.2885      0.00000
    108      12.4721      0.00000
    109      12.6527      0.00000
    110      12.6824      0.00000
    111      12.7417      0.00000
    112      12.8358      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8166      1.00000
      2      -7.4250      1.00000
      3      -7.3260      1.00000
      4      -6.6727      1.00000
      5      -6.0938      1.00000
      6      -6.0542      1.00000
      7      -5.7041      1.00000
      8      -5.6432      1.00000
      9      -5.5367      1.00000
     10      -5.5156      1.00000
     11      -5.3863      1.00000
     12      -5.3029      1.00000
     13      -5.0569      1.00000
     14      -5.0143      1.00000
     15      -4.8573      1.00000
     16      -4.7468      1.00000
     17      -4.6560      1.00000
     18      -4.6059      1.00000
     19      -4.4287      1.00000
     20      -4.2817      1.00000
     21      -4.2385      1.00000
     22      -4.1818      1.00000
     23      -4.1338      1.00000
     24      -4.0392      1.00000
     25      -3.9567      1.00000
     26      -3.7968      1.00000
     27      -3.6129      1.00000
     28      -3.5764      1.00000
     29      -3.4862      1.00000
     30      -3.3771      1.00000
     31      -3.3509      1.00000
     32      -3.3108      1.00000
     33      -3.1860      1.00000
     34      -3.0546      1.00000
     35      -3.0296      1.00000
     36      -3.0015      1.00000
     37      -2.9516      1.00000
     38      -2.9207      1.00000
     39      -2.8075      1.00000
     40      -2.6762      1.00000
     41      -2.6521      1.00000
     42      -2.5567      1.00000
     43      -2.5322      1.00000
     44      -2.2215      1.00000
     45      -2.1755      1.00000
     46      -2.1514      1.00000
     47      -1.8595      1.00000
     48      -1.8272      1.00000
     49      -1.7633      1.00000
     50      -1.7396      1.00000
     51      -1.6334      1.00000
     52      -1.5950      1.00000
     53      -1.4714      1.00000
     54      -1.4657      1.00000
     55      -1.4236      1.00000
     56      -1.0628      1.00000
     57      -1.0461      1.00000
     58      -0.9054      1.00000
     59      -0.8531      1.00000
     60      -0.8230      1.00000
     61      -0.5124      1.00000
     62      -0.3736      1.00000
     63      -0.2219      1.00000
     64      -0.1830      1.00000
     65      -0.0528      0.99954
     66       0.0432      0.72582
     67       0.1227      0.04961
     68       0.4755      0.00000
     69       1.5441      0.00000
     70       2.0266      0.00000
     71       2.1137      0.00000
     72       2.1338      0.00000
     73       2.9763      0.00000
     74       3.0241      0.00000
     75       4.5156      0.00000
     76       4.6386      0.00000
     77       4.8194      0.00000
     78       5.4356      0.00000
     79       6.4482      0.00000
     80       6.7388      0.00000
     81       7.4138      0.00000
     82       7.4326      0.00000
     83       7.4558      0.00000
     84       7.4892      0.00000
     85       7.6588      0.00000
     86       7.8816      0.00000
     87       7.9812      0.00000
     88       8.0064      0.00000
     89       8.3037      0.00000
     90       8.6608      0.00000
     91       9.1558      0.00000
     92       9.3552      0.00000
     93       9.5339      0.00000
     94       9.6746      0.00000
     95       9.7637      0.00000
     96       9.7777      0.00000
     97       9.9624      0.00000
     98      10.2097      0.00000
     99      10.4632      0.00000
    100      10.6871      0.00000
    101      10.9737      0.00000
    102      11.1349      0.00000
    103      11.4392      0.00000
    104      11.6584      0.00000
    105      11.8494      0.00000
    106      12.0718      0.00000
    107      12.3619      0.00000
    108      12.4040      0.00000
    109      12.5709      0.00000
    110      12.6649      0.00000
    111      12.8013      0.00000
    112      12.8544      0.00000
 Fermi energy:         0.0644284271

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8052      1.00000
      2      -9.1614      1.00000
      3      -7.5818      1.00000
      4      -7.0340      1.00000
      5      -6.7743      1.00000
      6      -6.5115      1.00000
      7      -6.4896      1.00000
      8      -6.4339      1.00000
      9      -6.3270      1.00000
     10      -6.3246      1.00000
     11      -6.2645      1.00000
     12      -5.9018      1.00000
     13      -5.8980      1.00000
     14      -5.8324      1.00000
     15      -5.7214      1.00000
     16      -5.7060      1.00000
     17      -5.6242      1.00000
     18      -4.6407      1.00000
     19      -4.5279      1.00000
     20      -4.1132      1.00000
     21      -3.9514      1.00000
     22      -3.9084      1.00000
     23      -3.8451      1.00000
     24      -3.6901      1.00000
     25      -3.5183      1.00000
     26      -3.5161      1.00000
     27      -3.4504      1.00000
     28      -3.2731      1.00000
     29      -3.2658      1.00000
     30      -3.1734      1.00000
     31      -3.1711      1.00000
     32      -2.9585      1.00000
     33      -2.8636      1.00000
     34      -2.7983      1.00000
     35      -2.7925      1.00000
     36      -2.3881      1.00000
     37      -2.2416      1.00000
     38      -2.2001      1.00000
     39      -1.8565      1.00000
     40      -1.5202      1.00000
     41      -1.4041      1.00000
     42      -1.3471      1.00000
     43      -1.3312      1.00000
     44      -1.3238      1.00000
     45      -1.2868      1.00000
     46      -1.2328      1.00000
     47      -0.8912      1.00000
     48      -0.7419      1.00000
     49      -0.6592      1.00000
     50      -0.5793      1.00000
     51      -0.3080      1.00000
     52      -0.2752      1.00000
     53      -0.2120      1.00000
     54      -0.1597      1.00000
     55      -0.1513      1.00000
     56      -0.0561      0.99967
     57      -0.0411      0.99858
     58       0.1941      0.00012
     59       0.2039      0.00004
     60       0.2099      0.00002
     61       0.2557      0.00000
     62       0.2899      0.00000
     63       0.2942      0.00000
     64       0.4257      0.00000
     65       0.4617      0.00000
     66       0.4656      0.00000
     67       0.4925      0.00000
     68       0.9954      0.00000
     69       1.1472      0.00000
     70       1.2834      0.00000
     71       1.6257      0.00000
     72       2.7449      0.00000
     73       2.7848      0.00000
     74       2.8135      0.00000
     75       2.8245      0.00000
     76       2.8679      0.00000
     77       2.8886      0.00000
     78       5.2504      0.00000
     79       5.6625      0.00000
     80       5.8626      0.00000
     81       5.8997      0.00000
     82       5.9991      0.00000
     83       6.0872      0.00000
     84       6.1223      0.00000
     85       6.4344      0.00000
     86       6.4820      0.00000
     87       6.8454      0.00000
     88       6.9071      0.00000
     89       7.7772      0.00000
     90       7.9551      0.00000
     91       8.5629      0.00000
     92       9.1811      0.00000
     93       9.4463      0.00000
     94       9.8400      0.00000
     95      10.1776      0.00000
     96      10.6342      0.00000
     97      10.8042      0.00000
     98      10.9289      0.00000
     99      11.0301      0.00000
    100      11.0431      0.00000
    101      11.0953      0.00000
    102      11.1351      0.00000
    103      11.2380      0.00000
    104      11.5248      0.00000
    105      11.9758      0.00000
    106      12.0388      0.00000
    107      12.1102      0.00000
    108      12.2281      0.00000
    109      12.4402      0.00000
    110      12.4725      0.00000
    111      12.5682      0.00000
    112      12.7664      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8037      1.00000
      2      -7.4067      1.00000
      3      -7.3050      1.00000
      4      -6.6782      1.00000
      5      -6.0676      1.00000
      6      -6.0002      1.00000
      7      -5.6708      1.00000
      8      -5.5896      1.00000
      9      -5.5007      1.00000
     10      -5.4813      1.00000
     11      -5.3283      1.00000
     12      -5.2922      1.00000
     13      -4.9694      1.00000
     14      -4.9138      1.00000
     15      -4.7577      1.00000
     16      -4.6744      1.00000
     17      -4.6103      1.00000
     18      -4.5904      1.00000
     19      -4.3687      1.00000
     20      -4.2762      1.00000
     21      -4.1583      1.00000
     22      -4.1265      1.00000
     23      -4.0942      1.00000
     24      -4.0614      1.00000
     25      -3.8896      1.00000
     26      -3.6610      1.00000
     27      -3.5976      1.00000
     28      -3.5445      1.00000
     29      -3.4714      1.00000
     30      -3.3289      1.00000
     31      -3.3094      1.00000
     32      -3.2565      1.00000
     33      -3.1628      1.00000
     34      -3.0170      1.00000
     35      -2.9971      1.00000
     36      -2.9344      1.00000
     37      -2.9161      1.00000
     38      -2.8864      1.00000
     39      -2.7902      1.00000
     40      -2.6174      1.00000
     41      -2.5686      1.00000
     42      -2.4589      1.00000
     43      -2.3872      1.00000
     44      -2.1063      1.00000
     45      -2.0575      1.00000
     46      -2.0043      1.00000
     47      -1.8147      1.00000
     48      -1.7959      1.00000
     49      -1.7226      1.00000
     50      -1.6895      1.00000
     51      -1.6006      1.00000
     52      -1.5372      1.00000
     53      -1.5238      1.00000
     54      -1.4166      1.00000
     55      -1.3801      1.00000
     56      -1.2399      1.00000
     57      -0.8676      1.00000
     58      -0.7972      1.00000
     59      -0.7874      1.00000
     60      -0.6802      1.00000
     61      -0.4986      1.00000
     62      -0.4124      1.00000
     63      -0.1630      1.00000
     64      -0.0806      0.99998
     65       0.0248      0.86862
     66       0.1599      0.00345
     67       0.2043      0.00004
     68       0.5230      0.00000
     69       1.5503      0.00000
     70       2.1086      0.00000
     71       2.1873      0.00000
     72       2.2286      0.00000
     73       3.0346      0.00000
     74       3.0513      0.00000
     75       4.5588      0.00000
     76       4.7175      0.00000
     77       4.8563      0.00000
     78       5.4816      0.00000
     79       6.3814      0.00000
     80       6.8455      0.00000
     81       7.2994      0.00000
     82       7.4381      0.00000
     83       7.5130      0.00000
     84       7.5647      0.00000
     85       7.7694      0.00000
     86       7.9174      0.00000
     87       7.9947      0.00000
     88       8.0316      0.00000
     89       8.3142      0.00000
     90       8.6009      0.00000
     91       9.1815      0.00000
     92       9.4444      0.00000
     93       9.4878      0.00000
     94       9.6375      0.00000
     95       9.7314      0.00000
     96       9.8593      0.00000
     97       9.9947      0.00000
     98      10.0762      0.00000
     99      10.4924      0.00000
    100      10.6676      0.00000
    101      10.9225      0.00000
    102      11.0716      0.00000
    103      11.4587      0.00000
    104      11.5539      0.00000
    105      11.8783      0.00000
    106      12.1182      0.00000
    107      12.2614      0.00000
    108      12.5263      0.00000
    109      12.5718      0.00000
    110      12.7012      0.00000
    111      12.8011      0.00000
    112      12.8614      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8037      1.00000
      2      -7.4043      1.00000
      3      -7.3108      1.00000
      4      -6.6625      1.00000
      5      -6.0571      1.00000
      6      -6.0328      1.00000
      7      -5.6368      1.00000
      8      -5.5622      1.00000
      9      -5.4940      1.00000
     10      -5.4691      1.00000
     11      -5.3322      1.00000
     12      -5.2809      1.00000
     13      -4.9845      1.00000
     14      -4.9124      1.00000
     15      -4.8552      1.00000
     16      -4.7014      1.00000
     17      -4.6143      1.00000
     18      -4.5756      1.00000
     19      -4.3846      1.00000
     20      -4.2959      1.00000
     21      -4.1457      1.00000
     22      -4.1226      1.00000
     23      -4.1088      1.00000
     24      -4.0182      1.00000
     25      -3.8054      1.00000
     26      -3.6805      1.00000
     27      -3.5990      1.00000
     28      -3.5456      1.00000
     29      -3.4616      1.00000
     30      -3.3331      1.00000
     31      -3.3234      1.00000
     32      -3.2623      1.00000
     33      -3.1695      1.00000
     34      -3.0181      1.00000
     35      -2.9860      1.00000
     36      -2.9480      1.00000
     37      -2.9136      1.00000
     38      -2.8752      1.00000
     39      -2.7641      1.00000
     40      -2.6287      1.00000
     41      -2.5660      1.00000
     42      -2.4798      1.00000
     43      -2.4565      1.00000
     44      -2.0976      1.00000
     45      -2.0551      1.00000
     46      -1.9903      1.00000
     47      -1.8163      1.00000
     48      -1.7976      1.00000
     49      -1.7246      1.00000
     50      -1.6767      1.00000
     51      -1.6018      1.00000
     52      -1.5477      1.00000
     53      -1.4966      1.00000
     54      -1.4197      1.00000
     55      -1.4016      1.00000
     56      -1.2371      1.00000
     57      -0.8652      1.00000
     58      -0.7828      1.00000
     59      -0.7801      1.00000
     60      -0.6876      1.00000
     61      -0.4869      1.00000
     62      -0.4013      1.00000
     63      -0.1760      1.00000
     64      -0.0885      0.99999
     65       0.0155      0.91702
     66       0.1529      0.00614
     67       0.2164      0.00001
     68       0.5417      0.00000
     69       1.5565      0.00000
     70       2.1102      0.00000
     71       2.1838      0.00000
     72       2.2345      0.00000
     73       3.0291      0.00000
     74       3.0519      0.00000
     75       4.5353      0.00000
     76       4.7456      0.00000
     77       4.8517      0.00000
     78       5.4998      0.00000
     79       6.3938      0.00000
     80       6.8398      0.00000
     81       7.3048      0.00000
     82       7.4737      0.00000
     83       7.5321      0.00000
     84       7.5711      0.00000
     85       7.7587      0.00000
     86       7.9412      0.00000
     87       7.9927      0.00000
     88       8.0060      0.00000
     89       8.3273      0.00000
     90       8.5491      0.00000
     91       9.1242      0.00000
     92       9.4010      0.00000
     93       9.5365      0.00000
     94       9.6474      0.00000
     95       9.7156      0.00000
     96       9.8814      0.00000
     97       9.9990      0.00000
     98      10.0219      0.00000
     99      10.4666      0.00000
    100      10.6656      0.00000
    101      10.9187      0.00000
    102      11.0661      0.00000
    103      11.3782      0.00000
    104      11.6163      0.00000
    105      11.9254      0.00000
    106      12.1585      0.00000
    107      12.3070      0.00000
    108      12.4963      0.00000
    109      12.6748      0.00000
    110      12.7063      0.00000
    111      12.7680      0.00000
    112      12.8572      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8039      1.00000
      2      -7.4054      1.00000
      3      -7.3042      1.00000
      4      -6.6609      1.00000
      5      -6.0755      1.00000
      6      -6.0289      1.00000
      7      -5.6539      1.00000
      8      -5.5804      1.00000
      9      -5.4968      1.00000
     10      -5.4718      1.00000
     11      -5.3418      1.00000
     12      -5.2560      1.00000
     13      -4.9704      1.00000
     14      -4.9094      1.00000
     15      -4.8021      1.00000
     16      -4.7048      1.00000
     17      -4.6154      1.00000
     18      -4.5682      1.00000
     19      -4.3873      1.00000
     20      -4.2288      1.00000
     21      -4.1828      1.00000
     22      -4.1152      1.00000
     23      -4.0969      1.00000
     24      -3.9704      1.00000
     25      -3.9063      1.00000
     26      -3.7396      1.00000
     27      -3.5836      1.00000
     28      -3.5202      1.00000
     29      -3.4530      1.00000
     30      -3.3249      1.00000
     31      -3.3225      1.00000
     32      -3.2571      1.00000
     33      -3.1599      1.00000
     34      -3.0120      1.00000
     35      -2.9912      1.00000
     36      -2.9591      1.00000
     37      -2.9147      1.00000
     38      -2.8856      1.00000
     39      -2.7584      1.00000
     40      -2.6383      1.00000
     41      -2.6029      1.00000
     42      -2.5105      1.00000
     43      -2.4529      1.00000
     44      -2.1631      1.00000
     45      -2.0724      1.00000
     46      -2.0262      1.00000
     47      -1.8071      1.00000
     48      -1.7935      1.00000
     49      -1.7145      1.00000
     50      -1.6944      1.00000
     51      -1.5966      1.00000
     52      -1.5386      1.00000
     53      -1.4148      1.00000
     54      -1.4122      1.00000
     55      -1.3827      1.00000
     56      -0.9996      1.00000
     57      -0.9844      1.00000
     58      -0.8405      1.00000
     59      -0.7750      1.00000
     60      -0.7730      1.00000
     61      -0.4595      1.00000
     62      -0.3245      1.00000
     63      -0.1676      1.00000
     64      -0.1240      1.00000
     65       0.0181      0.90480
     66       0.1612      0.00309
     67       0.2139      0.00001
     68       0.5291      0.00000
     69       1.5935      0.00000
     70       2.0876      0.00000
     71       2.1763      0.00000
     72       2.1938      0.00000
     73       2.9979      0.00000
     74       3.0617      0.00000
     75       4.5427      0.00000
     76       4.6618      0.00000
     77       4.8575      0.00000
     78       5.4710      0.00000
     79       6.4633      0.00000
     80       6.7524      0.00000
     81       7.4286      0.00000
     82       7.4401      0.00000
     83       7.4894      0.00000
     84       7.5227      0.00000
     85       7.6968      0.00000
     86       7.9238      0.00000
     87       7.9997      0.00000
     88       8.0306      0.00000
     89       8.3283      0.00000
     90       8.6911      0.00000
     91       9.1700      0.00000
     92       9.3790      0.00000
     93       9.5555      0.00000
     94       9.7076      0.00000
     95       9.7751      0.00000
     96       9.7948      0.00000
     97       9.9819      0.00000
     98      10.2233      0.00000
     99      10.4762      0.00000
    100      10.7014      0.00000
    101      11.0132      0.00000
    102      11.1718      0.00000
    103      11.4510      0.00000
    104      11.6726      0.00000
    105      11.8702      0.00000
    106      12.0983      0.00000
    107      12.3840      0.00000
    108      12.4200      0.00000
    109      12.5921      0.00000
    110      12.6883      0.00000
    111      12.8298      0.00000
    112      12.8760      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
  2.551   0.015  -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
  0.015   4.615   0.070  -0.056  -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   4.468   0.127  -0.035   0.046  -0.045  -2.924  -0.082   0.024   1.042  -0.175   0.003  -0.381  -0.001   0.000
 -0.183  -0.056   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   0.004  -0.000  -0.001  -0.000   0.056   0.000
 -0.011  -2.683  -0.045   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  -2.924  -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   0.004  -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
  0.190   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   0.005   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   0.192  -0.007   0.082  -0.081  -0.003  -0.112   0.004  -0.055   0.022   0.000  -0.003  -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
  0.064   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   0.049   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   0.016   0.002   0.014   0.003   0.001   0.001  -0.001  -0.001   0.000  -0.000
 -0.074  -0.003  -0.112   0.004  -0.050   0.049   0.002   0.060  -0.003   0.033  -0.014   0.000   0.002   0.005   0.003  -0.000
 -0.018  -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  -0.003  -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)         0.044        -0.104
    CHARGE:  cpu time      0.4100: real time      0.4100
    FORLOC:  cpu time      0.0133: real time      0.0134
    FORNL :  cpu time      2.7271: real time      2.7274
    STRESS:  cpu time      4.4673: real time      4.4676
    FORCOR:  cpu time      0.0724: real time      0.0724
    FORHAR:  cpu time      0.0138: real time      0.0138
    MIXING:  cpu time      0.1172: real time      0.1178
    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   35560.09860 35481.29395-42227.55278     0.02877    -0.25279    25.07139
  Hartree 37563.84117 37548.87508-36822.80926     0.12645     0.04127     3.92091
  E(xc)    -562.78695  -563.15688  -568.83079     0.00355    -0.01081     0.12678
  Local  -75337.08406-75267.08972 76719.86656    -0.31805    -0.05199   -22.25743
  n-local    19.41981    19.55461    19.27157     0.04941     0.00024    -0.28591
  augment   623.15040   624.82541   665.84541    -0.07376     0.09381    -0.49386
  Kinetic  1842.94004  1865.84445  1952.91998     0.19201     0.22390    -6.23272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.29832   -18.73044     9.83338     0.00838     0.04364    -0.15084
  in kB     -56.59578   -54.93037    28.83814     0.02459     0.12798    -0.44235
  external pressure =      -27.56 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
 -----------------------------------------------------------------------------------------------
   0.655E-01 0.238E-01 0.187E+04   -.102E+00 -.411E-01 -.187E+04   0.265E-01 0.156E-01 -.118E+01   -.314E-02 -.213E-02 -.234E-01
   -.495E-01 -.151E-01 0.187E+04   0.101E+00 -.352E-01 -.187E+04   -.307E-01 0.337E-01 -.118E+01   0.312E-02 -.371E-02 -.225E-01
   -.284E-01 -.483E-01 0.187E+04   0.488E-02 0.970E-01 -.187E+04   0.160E-01 -.329E-01 -.125E+01   -.136E-02 0.467E-02 -.221E-01
   0.497E-01 0.557E-02 0.187E+04   -.589E-02 -.201E-01 -.187E+04   -.226E-01 0.938E-02 -.232E+01   0.141E-02 0.109E-02 -.186E-01
   0.414E+00 0.166E+01 0.117E+03   -.426E+00 -.205E+01 -.116E+03   -.200E-02 0.393E+00 0.924E+00   -.257E-03 -.632E-03 -.351E-01
   -.626E-01 -.438E+00 0.117E+03   0.785E-01 0.419E+00 -.117E+03   -.184E-01 0.352E-01 0.994E+00   0.271E-03 0.263E-04 -.361E-01
   -.162E+01 -.853E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.335E+00 -.227E+00 0.793E+00   0.460E-03 0.418E-03 -.353E-01
   0.200E+01 -.562E+00 0.117E+03   -.229E+01 0.734E+00 -.117E+03   0.276E+00 -.188E+00 0.906E+00   -.587E-03 0.147E-03 -.354E-01
   -.572E+00 0.551E+00 -.148E+04   0.780E+00 -.542E+00 0.148E+04   -.177E+00 -.261E-02 -.229E+01   0.814E-03 -.486E-03 -.128E-01
   -.166E+01 -.146E+01 -.160E+04   0.152E+01 0.138E+01 0.160E+04   0.151E+00 0.850E-01 0.649E+00   0.851E-03 -.385E-02 -.130E-01
   -.153E+01 0.153E+00 -.160E+04   0.142E+01 -.137E+00 0.160E+04   0.106E+00 -.803E-02 0.102E+01   -.281E-02 0.281E-02 -.126E-01
   0.132E+01 0.132E+01 -.161E+04   -.129E+01 -.121E+01 0.161E+04   -.347E-01 -.115E+00 0.100E+01   0.261E-02 0.173E-02 -.110E-01
   0.462E+02 -.105E+01 -.139E+04   -.846E+02 0.183E+01 0.140E+04   0.386E+02 -.779E+00 -.111E+02   -.121E-01 -.371E-02 0.104E-01
   -.756E+02 0.136E+01 -.249E+03   0.829E+02 -.149E+01 0.251E+03   -.744E+01 0.136E+00 -.283E+01   0.117E-02 -.168E-03 0.312E-02
 -----------------------------------------------------------------------------------------------
   -.311E+02 0.648E+00 0.162E+02   -.284E-13 -.733E-14 0.398E-12   0.311E+02 -.646E+00 -.159E+02   -.961E-02 -.379E-02 -.264E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013167     -0.003719     -0.946801
      4.15779      0.80017      8.00000         0.024030     -0.020266     -0.928847
      2.77186      3.20067      8.00000        -0.008908      0.020485     -0.993961
      5.54372      3.20067      8.00000         0.022691     -0.003961     -1.573738
      5.54372      1.60033     10.26321        -0.014280      0.003617      1.159574
      2.77186      1.60033     10.26321        -0.002215      0.016601      0.988879
      6.92965      4.00083     10.26321        -0.002594     -0.007188      1.155637
      4.15779      4.00083     10.26321        -0.013179     -0.014883      1.117538
      5.52556      0.00477     12.73225         0.031776      0.005866      0.027749
      2.75218      0.00320     12.66015         0.012449      0.000786      0.006208
      6.90987      2.40635     12.66346        -0.004295      0.011302      0.006009
      4.14121      2.40687     12.66676        -0.007371     -0.008252      0.006513
      5.45011      0.01267     14.71877         0.171338     -0.002034      0.108374
      3.60744      4.79663     15.04423        -0.196275      0.001646     -0.133134
 -----------------------------------------------------------------------------------
    total drift:                                0.000038     -0.001116     -0.000452


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26600734 eV

  energy  without entropy=      -80.24063941  energy(sigma->0) =      -80.25332338
 d Force =-0.1122595E-02[-0.197E-02,-0.273E-03]  d Energy =-0.1115652E-02-0.694E-05
 d Force = 0.3735515E+01[ 0.375E+01, 0.372E+01]  d Ewald  = 0.3735647E+01-0.132E-03
 


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


    POTLOK:  cpu time      3.0812: real time      3.0816


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


 Finite differences progress:
  Degree of freedom:   6/  6
  Displacement:        1/  2
  Total:              11/ 12
      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3509: real time      0.3512
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.3402: real time      0.3403
     LOOP+:  cpu time     54.9314: real time     54.9427


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0913: real time      0.0914
    SETDIJ:  cpu time      2.9261: real time      2.9266
     EDDAV:  cpu time      2.2789: real time      2.2793
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3412: real time      0.3414
    MIXING:  cpu time      0.0915: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time      5.7299: real time      5.7310

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2402560E-03  (-0.2615105E-01)
 number of electron     127.0000013 magnetization       1.1494914
 augmentation part       37.9330584 magnetization       0.5961773

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.038000 electrons x Angstroem
 Tr[quadrupol]      -637.323103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000239 eV
 added-field ion interaction         -0.473930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19465E-01    rms(broyden)= 0.19450E-01
  rms(prec ) = 0.20547E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.64849762
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.59717349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.01433690
  PAW double counting   =     11049.74325742   -10743.55047019
  entropy T*S    EENTRO =        -0.02536371
  eigenvalues    EBANDS =      -443.10181689
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26624704 eV

  energy without entropy =      -80.24088334  energy(sigma->0) =      -80.25356519


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




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


    POTLOK:  cpu time      0.1044: real time      0.1046
    SETDIJ:  cpu time      2.9277: real time      2.9282
     EDDAV:  cpu time      2.3790: real time      2.3795
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3424: real time      0.3424
    MIXING:  cpu time      0.0925: real time      0.0925
    --------------------------------------------
      LOOP:  cpu time      5.8469: real time      5.8481

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2038177E-03  (-0.2908759E-03)
 number of electron     127.0000013 magnetization       1.1495969
 augmentation part       37.9356830 magnetization       0.5970174

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041488 electrons x Angstroem
 Tr[quadrupol]      -637.305373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000285 eV
 added-field ion interaction         -0.517422 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14130E-01    rms(broyden)= 0.14125E-01
  rms(prec ) = 0.16669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  0.7431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.60496005
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.35518481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02837660
  PAW double counting   =     11050.61434895   -10744.42603751
  entropy T*S    EENTRO =        -0.02533681
  eigenvalues    EBANDS =      -443.31006262
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26645086 eV

  energy without entropy =      -80.24111405  energy(sigma->0) =      -80.25378246


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1005
    SETDIJ:  cpu time      2.9230: real time      2.9234
     EDDAV:  cpu time      2.3091: real time      2.3094
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3429: real time      0.3429
    MIXING:  cpu time      0.0934: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time      5.7697: real time      5.7705

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.4207374E-03  (-0.1193891E-03)
 number of electron     127.0000013 magnetization       1.1494604
 augmentation part       37.9353298 magnetization       0.5994665

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.034593 electrons x Angstroem
 Tr[quadrupol]      -637.311326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000198 eV
 added-field ion interaction         -0.431439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18864E-01    rms(broyden)= 0.18863E-01
  rms(prec ) = 0.26444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  1.0201  0.2395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.69102954
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.39735962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02388044
  PAW double counting   =     11051.24084223   -10745.04988746
  entropy T*S    EENTRO =        -0.02572724
  eigenvalues    EBANDS =      -443.35213478
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26687160 eV

  energy without entropy =      -80.24114436  energy(sigma->0) =      -80.25400798


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1010
    SETDIJ:  cpu time      2.9316: real time      2.9321
     EDDAV:  cpu time      2.3313: real time      2.3318
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3399: real time      0.3400
    MIXING:  cpu time      0.0943: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      5.7989: real time      5.7999

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4594735E-03  (-0.8173689E-04)
 number of electron     127.0000013 magnetization       1.1490605
 augmentation part       37.9332386 magnetization       0.5980012

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040365 electrons x Angstroem
 Tr[quadrupol]      -637.310312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000270 eV
 added-field ion interaction         -0.503426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10136E-01    rms(broyden)= 0.10136E-01
  rms(prec ) = 0.11826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  1.5433  0.4090  0.1900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61897083
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.44969626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02296696
  PAW double counting   =     11051.67844222   -10745.48601056
  entropy T*S    EENTRO =        -0.02523556
  eigenvalues    EBANDS =      -443.22833505
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641213 eV

  energy without entropy =      -80.24117657  energy(sigma->0) =      -80.25379435


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.9149: real time      2.9158
     EDDAV:  cpu time      2.3639: real time      2.3643
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3417: real time      0.3417
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      5.8166: real time      5.8181

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3129477E-04  (-0.1575297E-04)
 number of electron     127.0000013 magnetization       1.1491572
 augmentation part       37.9339186 magnetization       0.5951723

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.039486 electrons x Angstroem
 Tr[quadrupol]      -637.301157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000258 eV
 added-field ion interaction         -0.492463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78539E-02    rms(broyden)= 0.78539E-02
  rms(prec ) = 0.81961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8863
  2.3903  0.6385  0.3288  0.1875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62994589
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.22110034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02350745
  PAW double counting   =     11052.19809804   -10746.00708576
  entropy T*S    EENTRO =        -0.02547712
  eigenvalues    EBANDS =      -443.46675428
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26638083 eV

  energy without entropy =      -80.24090371  energy(sigma->0) =      -80.25364227


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9108: real time      2.9115
     EDDAV:  cpu time      2.3381: real time      2.3386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3618: real time      0.3618
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      5.8084: real time      5.8097

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1049169E-04  (-0.3923009E-05)
 number of electron     127.0000013 magnetization       1.1489789
 augmentation part       37.9338377 magnetization       0.5977906

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040086 electrons x Angstroem
 Tr[quadrupol]      -637.297435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000266 eV
 added-field ion interaction         -0.499946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14666E-02    rms(broyden)= 0.14664E-02
  rms(prec ) = 0.17044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8453
  2.4501  0.6840  0.5607  0.1861  0.3454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62245412
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.15118309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02400818
  PAW double counting   =     11052.65200171   -10746.46248877
  entropy T*S    EENTRO =        -0.02535078
  eigenvalues    EBANDS =      -443.52829700
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26637034 eV

  energy without entropy =      -80.24101956  energy(sigma->0) =      -80.25369495


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.9303: real time      2.9308
     EDDAV:  cpu time      2.3860: real time      2.3863
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3486: real time      0.3487
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      5.8740: real time      5.8750

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.4253488E-05  (-0.8774200E-06)
 number of electron     127.0000013 magnetization       1.1489057
 augmentation part       37.9338700 magnetization       0.5968132

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040281 electrons x Angstroem
 Tr[quadrupol]      -637.295360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000269 eV
 added-field ion interaction         -0.502372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12569E-02    rms(broyden)= 0.12569E-02
  rms(prec ) = 0.14603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8307
  2.4529  1.0279  0.6190  0.1863  0.3490  0.3490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62002640
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.09782896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02361401
  PAW double counting   =     11052.69003185   -10746.50084915
  entropy T*S    EENTRO =        -0.02541760
  eigenvalues    EBANDS =      -443.57843642
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26637459 eV

  energy without entropy =      -80.24095699  energy(sigma->0) =      -80.25366579


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1023: real time      0.1024
    SETDIJ:  cpu time      2.9307: real time      2.9310
     EDDAV:  cpu time      2.0612: real time      2.0615
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3412: real time      0.3413
    MIXING:  cpu time      0.0997: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      5.5359: real time      5.5368

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4721318E-05  (-0.1834007E-06)
 number of electron     127.0000013 magnetization       1.1487111
 augmentation part       37.9339707 magnetization       0.5972996

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040470 electrons x Angstroem
 Tr[quadrupol]      -637.292990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000271 eV
 added-field ion interaction         -0.504731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59131E-03    rms(broyden)= 0.59130E-03
  rms(prec ) = 0.74270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8742
  2.4699  1.4444  0.6687  0.6687  0.1863  0.3607  0.3211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61766434
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38296.03736472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02309969
  PAW double counting   =     11052.69797793   -10746.50891894
  entropy T*S    EENTRO =        -0.02538492
  eigenvalues    EBANDS =      -443.63593799
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26637931 eV

  energy without entropy =      -80.24099440  energy(sigma->0) =      -80.25368686


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.9293: real time      2.9297
     EDDAV:  cpu time      2.1001: real time      2.1004
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3429: real time      0.3431
    MIXING:  cpu time      0.1005: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time      5.5739: real time      5.5748

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.7045048E-05  (-0.1230793E-06)
 number of electron     127.0000013 magnetization       1.1486027
 augmentation part       37.9340531 magnetization       0.5969008

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.040838 electrons x Angstroem
 Tr[quadrupol]      -637.289492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000276 eV
 added-field ion interaction         -0.509321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40750E-03    rms(broyden)= 0.40750E-03
  rms(prec ) = 0.56896E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8991
  2.5427  1.8624  0.7868  0.6436  0.1863  0.4763  0.3806  0.3143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61306955
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.95684851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02261150
  PAW double counting   =     11052.70336149   -10746.51424705
  entropy T*S    EENTRO =        -0.02539841
  eigenvalues    EBANDS =      -443.71142021
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26638636 eV

  energy without entropy =      -80.24098795  energy(sigma->0) =      -80.25368716


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9263: real time      2.9267
     EDDAV:  cpu time      1.9247: real time      1.9255
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3459: real time      0.3459
    MIXING:  cpu time      0.1022: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time      5.4001: real time      5.4015

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5253743E-05  (-0.4457218E-07)
 number of electron     127.0000013 magnetization       1.1485099
 augmentation part       37.9340553 magnetization       0.5969165

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041070 electrons x Angstroem
 Tr[quadrupol]      -637.287290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000279 eV
 added-field ion interaction         -0.512209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30874E-03    rms(broyden)= 0.30874E-03
  rms(prec ) = 0.43399E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8976
  2.6477  1.7812  1.1513  0.6416  0.6416  0.1864  0.3735  0.3432  0.3124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.61017848
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.91139568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02239871
  PAW double counting   =     11052.71158324   -10746.52235778
  entropy T*S    EENTRO =        -0.02539637
  eigenvalues    EBANDS =      -443.75388751
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26639161 eV

  energy without entropy =      -80.24099524  energy(sigma->0) =      -80.25369343


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.9229: real time      2.9232
     EDDAV:  cpu time      1.9068: real time      1.9071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3588: real time      0.3588
    MIXING:  cpu time      0.1039: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time      5.4026: real time      5.4033

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4942929E-05  (-0.1917270E-07)
 number of electron     127.0000013 magnetization       1.1483433
 augmentation part       37.9340331 magnetization       0.5967820

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041308 electrons x Angstroem
 Tr[quadrupol]      -637.285448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000283 eV
 added-field ion interaction         -0.515176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23590E-03    rms(broyden)= 0.23590E-03
  rms(prec ) = 0.40233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9199
  2.7013  1.8113  1.3874  0.8295  0.6243  0.6243  0.1864  0.3854  0.3371  0.3119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.60720760
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.87743885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02231581
  PAW double counting   =     11052.71592279   -10746.52659608
  entropy T*S    EENTRO =        -0.02539565
  eigenvalues    EBANDS =      -443.78489746
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26639656 eV

  energy without entropy =      -80.24100091  energy(sigma->0) =      -80.25369873


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1031
    SETDIJ:  cpu time      2.9224: real time      2.9228
     EDDAV:  cpu time      1.8730: real time      1.8733
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3422: real time      0.3423
    MIXING:  cpu time      0.1156: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time      5.3571: real time      5.3579

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.7898489E-05  (-0.3281645E-07)
 number of electron     127.0000013 magnetization       1.1482023
 augmentation part       37.9340213 magnetization       0.5967148

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.041718 electrons x Angstroem
 Tr[quadrupol]      -637.282221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000288 eV
 added-field ion interaction         -0.520291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24562E-03    rms(broyden)= 0.24561E-03
  rms(prec ) = 0.39116E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9328
  2.7631  1.9319  1.5717  0.9909  0.6513  0.6513  0.1864  0.4696  0.3906  0.3122
  0.3422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.60208785
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.81781363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02209592
  PAW double counting   =     11052.71645048   -10746.52703761
  entropy T*S    EENTRO =        -0.02539287
  eigenvalues    EBANDS =      -443.83927988
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26640445 eV

  energy without entropy =      -80.24101158  energy(sigma->0) =      -80.25370802


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




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


    POTLOK:  cpu time      0.1133: real time      0.1134
    SETDIJ:  cpu time      2.9236: real time      2.9240
     EDDAV:  cpu time      1.9609: real time      1.9613
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3426: real time      0.3427
    MIXING:  cpu time      0.1174: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      5.4586: real time      5.4596

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.5183625E-05  (-0.2265030E-07)
 number of electron     127.0000013 magnetization       1.1480482
 augmentation part       37.9340269 magnetization       0.5965741

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042039 electrons x Angstroem
 Tr[quadrupol]      -637.279648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000293 eV
 added-field ion interaction         -0.524301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19047E-03    rms(broyden)= 0.19046E-03
  rms(prec ) = 0.31277E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0062
  3.1199  2.3125  1.8005  1.0817  0.8880  0.6770  0.5989  0.1864  0.3944  0.3117
  0.3516  0.3516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.59807337
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.77103769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02190300
  PAW double counting   =     11052.71730866   -10746.52786926
  entropy T*S    EENTRO =        -0.02539494
  eigenvalues    EBANDS =      -443.88187808
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26640964 eV

  energy without entropy =      -80.24101470  energy(sigma->0) =      -80.25371217


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1120
    SETDIJ:  cpu time      2.9179: real time      2.9184
     EDDAV:  cpu time      1.8962: real time      1.8964
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3419: real time      0.3420
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      5.3880: real time      5.3888

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4536159E-05  (-0.2008961E-07)
 number of electron     127.0000013 magnetization       1.1479365
 augmentation part       37.9340407 magnetization       0.5964961

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042382 electrons x Angstroem
 Tr[quadrupol]      -637.276934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000297 eV
 added-field ion interaction         -0.528581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12186E-03    rms(broyden)= 0.12186E-03
  rms(prec ) = 0.20197E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0925
  4.1118  2.5043  1.8769  1.2258  1.0314  0.6448  0.6448  0.1864  0.5797  0.3919
  0.3115  0.3336  0.3591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.59378844
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.72401170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02170442
  PAW double counting   =     11052.72090133   -10746.53147191
  entropy T*S    EENTRO =        -0.02539552
  eigenvalues    EBANDS =      -443.92441453
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641417 eV

  energy without entropy =      -80.24101865  energy(sigma->0) =      -80.25371641


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9221: real time      2.9227
     EDDAV:  cpu time      1.9494: real time      1.9497
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3423: real time      0.3424
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      5.4470: real time      5.4480

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2627981E-05  (-0.9580925E-08)
 number of electron     127.0000013 magnetization       1.1478604
 augmentation part       37.9340467 magnetization       0.5964293

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042626 electrons x Angstroem
 Tr[quadrupol]      -637.275096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000301 eV
 added-field ion interaction         -0.531615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73062E-04    rms(broyden)= 0.73060E-04
  rms(prec ) = 0.12224E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1528
  4.9564  2.5586  2.0939  1.2130  1.2130  0.7894  0.6805  0.5934  0.1864  0.4697
  0.3822  0.3118  0.3579  0.3330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.59075024
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.69546023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02159488
  PAW double counting   =     11052.72636831   -10746.53696678
  entropy T*S    EENTRO =        -0.02539664
  eigenvalues    EBANDS =      -443.94979187
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641680 eV

  energy without entropy =      -80.24102016  energy(sigma->0) =      -80.25371848


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9223: real time      2.9232
     EDDAV:  cpu time      1.9183: real time      1.9186
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3417: real time      0.3418
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      5.4189: real time      5.4203

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1696208E-05  (-0.4098282E-08)
 number of electron     127.0000013 magnetization       1.1477982
 augmentation part       37.9340472 magnetization       0.5964043

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042795 electrons x Angstroem
 Tr[quadrupol]      -637.273902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000303 eV
 added-field ion interaction         -0.533723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66298E-04    rms(broyden)= 0.66297E-04
  rms(prec ) = 0.99955E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2178
  5.8067  2.6440  2.2852  1.3416  1.3416  0.7904  0.7904  0.1864  0.6436  0.5998
  0.4569  0.3844  0.3117  0.3494  0.3356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.58863999
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.68095229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02156294
  PAW double counting   =     11052.73153913   -10746.54216691
  entropy T*S    EENTRO =        -0.02539672
  eigenvalues    EBANDS =      -443.96212993
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641850 eV

  energy without entropy =      -80.24102178  energy(sigma->0) =      -80.25372014


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.9291: real time      2.9296
     EDDAV:  cpu time      1.9487: real time      1.9490
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3526: real time      0.3526
    MIXING:  cpu time      0.1159: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time      5.4598: real time      5.4608

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1104338E-05  (-0.2609881E-08)
 number of electron     127.0000013 magnetization       1.1477635
 augmentation part       37.9340476 magnetization       0.5963597

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042916 electrons x Angstroem
 Tr[quadrupol]      -637.273019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000305 eV
 added-field ion interaction         -0.535236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47044E-04    rms(broyden)= 0.47044E-04
  rms(prec ) = 0.73500E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2622
  6.2870  2.8183  2.3773  1.7295  1.2929  0.9703  0.8364  0.1864  0.6574  0.6574
  0.5483  0.4549  0.3836  0.3117  0.3489  0.3353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.58712600
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.67234224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02154768
  PAW double counting   =     11052.73367672   -10746.54432196
  entropy T*S    EENTRO =        -0.02539690
  eigenvalues    EBANDS =      -443.96919418
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26641960 eV

  energy without entropy =      -80.24102270  energy(sigma->0) =      -80.25372115


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0905
    SETDIJ:  cpu time      2.9251: real time      2.9254
     EDDAV:  cpu time      1.8971: real time      1.8974
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9134: real time      4.9141

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5344045E-06  (-0.1194132E-08)
 number of electron     127.0000013 magnetization       1.1477635
 augmentation part       37.9340476 magnetization       0.5963597

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.042977 electrons x Angstroem
 Tr[quadrupol]      -637.272509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000306 eV
 added-field ion interaction         -0.536003 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.58635765
  Ewald energy   TEWEN  =     28821.38451246
  -Hartree energ DENC   =    -38295.66858357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.02154299
  PAW double counting   =     11052.73317696   -10746.54382500
  entropy T*S    EENTRO =        -0.02539709
  eigenvalues    EBANDS =      -443.97217737
  atomic energy  EATOM  =      9194.21797283
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.26642014 eV

  energy without entropy =      -80.24102304  energy(sigma->0) =      -80.25372159


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




 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 -73.7487       2 -73.7573       3 -73.7569       4 -73.7810       5 -74.1337
       6 -73.9555       7 -74.1317       8 -74.1275       9 -74.6474      10 -73.6460
      11 -73.6448      12 -73.6328      13 -75.2132      14 -39.0356
 
 
 
 E-fermi :   0.0559     XC(G=0):  -5.6238     alpha+bet : -5.6954

 val. band max:        0.0349812778   @ k =   0.0000   0.5000   0.0000
 cond. band min:       0.0568603967   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0218791189
 Fermi energy:         0.0558762867

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8943      1.00000
      2      -9.1864      1.00000
      3      -7.5974      1.00000
      4      -7.0881      1.00000
      5      -6.8091      1.00000
      6      -6.6041      1.00000
      7      -6.5885      1.00000
      8      -6.5058      1.00000
      9      -6.3691      1.00000
     10      -6.3663      1.00000
     11      -6.3105      1.00000
     12      -5.9292      1.00000
     13      -5.9248      1.00000
     14      -5.8594      1.00000
     15      -5.7875      1.00000
     16      -5.7728      1.00000
     17      -5.6894      1.00000
     18      -4.6826      1.00000
     19      -4.5591      1.00000
     20      -4.1462      1.00000
     21      -4.0141      1.00000
     22      -3.9798      1.00000
     23      -3.9210      1.00000
     24      -3.7776      1.00000
     25      -3.6498      1.00000
     26      -3.6489      1.00000
     27      -3.5382      1.00000
     28      -3.3353      1.00000
     29      -3.3305      1.00000
     30      -3.2083      1.00000
     31      -3.2064      1.00000
     32      -2.9950      1.00000
     33      -2.9397      1.00000
     34      -2.8730      1.00000
     35      -2.8615      1.00000
     36      -2.4349      1.00000
     37      -2.2738      1.00000
     38      -2.2350      1.00000
     39      -1.9320      1.00000
     40      -1.5640      1.00000
     41      -1.4599      1.00000
     42      -1.4253      1.00000
     43      -1.4110      1.00000
     44      -1.3762      1.00000
     45      -1.3546      1.00000
     46      -1.3173      1.00000
     47      -0.9444      1.00000
     48      -0.7820      1.00000
     49      -0.6977      1.00000
     50      -0.6347      1.00000
     51      -0.3855      1.00000
     52      -0.3491      1.00000
     53      -0.2757      1.00000
     54      -0.2171      1.00000
     55      -0.2104      1.00000
     56      -0.1289      1.00000
     57      -0.1154      1.00000
     58       0.0266      0.79619
     59       0.0569      0.48890
     60       0.0596      0.45751
     61       0.1997      0.00002
     62       0.2458      0.00000
     63       0.2499      0.00000
     64       0.3724      0.00000
     65       0.3731      0.00000
     66       0.3735      0.00000
     67       0.4606      0.00000
     68       0.9686      0.00000
     69       1.1295      0.00000
     70       1.2642      0.00000
     71       1.6071      0.00000
     72       2.7033      0.00000
     73       2.7331      0.00000
     74       2.7648      0.00000
     75       2.7743      0.00000
     76       2.8030      0.00000
     77       2.8407      0.00000
     78       5.2772      0.00000
     79       5.6631      0.00000
     80       5.8414      0.00000
     81       5.8621      0.00000
     82       5.9311      0.00000
     83       6.0548      0.00000
     84       6.0881      0.00000
     85       6.4165      0.00000
     86       6.4657      0.00000
     87       6.7871      0.00000
     88       6.8472      0.00000
     89       7.7466      0.00000
     90       7.9908      0.00000
     91       8.5490      0.00000
     92       9.1887      0.00000
     93       9.4281      0.00000
     94       9.8528      0.00000
     95      10.1610      0.00000
     96      10.6181      0.00000
     97      10.7929      0.00000
     98      10.9282      0.00000
     99      11.0174      0.00000
    100      11.0313      0.00000
    101      11.0849      0.00000
    102      11.1420      0.00000
    103      11.2587      0.00000
    104      11.5708      0.00000
    105      11.9814      0.00000
    106      12.0620      0.00000
    107      12.1325      0.00000
    108      12.2625      0.00000
    109      12.4476      0.00000
    110      12.5057      0.00000
    111      12.5880      0.00000
    112      12.7736      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8929      1.00000
      2      -7.4334      1.00000
      3      -7.3362      1.00000
      4      -6.6894      1.00000
      5      -6.0981      1.00000
      6      -6.0332      1.00000
      7      -5.7313      1.00000
      8      -5.6659      1.00000
      9      -5.5474      1.00000
     10      -5.5360      1.00000
     11      -5.3834      1.00000
     12      -5.3493      1.00000
     13      -5.0651      1.00000
     14      -5.0270      1.00000
     15      -4.8257      1.00000
     16      -4.7284      1.00000
     17      -4.6583      1.00000
     18      -4.6402      1.00000
     19      -4.4192      1.00000
     20      -4.3176      1.00000
     21      -4.2393      1.00000
     22      -4.1971      1.00000
     23      -4.1643      1.00000
     24      -4.1236      1.00000
     25      -3.9628      1.00000
     26      -3.7237      1.00000
     27      -3.6395      1.00000
     28      -3.6022      1.00000
     29      -3.5190      1.00000
     30      -3.3877      1.00000
     31      -3.3471      1.00000
     32      -3.3177      1.00000
     33      -3.1984      1.00000
     34      -3.0675      1.00000
     35      -3.0414      1.00000
     36      -2.9864      1.00000
     37      -2.9615      1.00000
     38      -2.9309      1.00000
     39      -2.8482      1.00000
     40      -2.6706      1.00000
     41      -2.6458      1.00000
     42      -2.5473      1.00000
     43      -2.4408      1.00000
     44      -2.1962      1.00000
     45      -2.1743      1.00000
     46      -2.0953      1.00000
     47      -1.8651      1.00000
     48      -1.8523      1.00000
     49      -1.7709      1.00000
     50      -1.7498      1.00000
     51      -1.6484      1.00000
     52      -1.6023      1.00000
     53      -1.5658      1.00000
     54      -1.4768      1.00000
     55      -1.4545      1.00000
     56      -1.3105      1.00000
     57      -0.9345      1.00000
     58      -0.8936      1.00000
     59      -0.8432      1.00000
     60      -0.7500      1.00000
     61      -0.5551      1.00000
     62      -0.4821      1.00000
     63      -0.2255      1.00000
     64      -0.1443      1.00000
     65      -0.0553      0.99917
     66       0.0275      0.78908
     67       0.1008      0.10168
     68       0.4646      0.00000
     69       1.4909      0.00000
     70       2.0266      0.00000
     71       2.1135      0.00000
     72       2.1716      0.00000
     73       3.0006      0.00000
     74       3.0075      0.00000
     75       4.5307      0.00000
     76       4.6787      0.00000
     77       4.8092      0.00000
     78       5.4528      0.00000
     79       6.4141      0.00000
     80       6.8444      0.00000
     81       7.2886      0.00000
     82       7.3916      0.00000
     83       7.4711      0.00000
     84       7.6021      0.00000
     85       7.8170      0.00000
     86       7.9200      0.00000
     87       7.9723      0.00000
     88       8.0025      0.00000
     89       8.2806      0.00000
     90       8.5878      0.00000
     91       9.1923      0.00000
     92       9.4320      0.00000
     93       9.4868      0.00000
     94       9.6400      0.00000
     95       9.7171      0.00000
     96       9.8726      0.00000
     97      10.0047      0.00000
     98      10.0873      0.00000
     99      10.5129      0.00000
    100      10.6333      0.00000
    101      10.9694      0.00000
    102      11.0995      0.00000
    103      11.4462      0.00000
    104      11.5421      0.00000
    105      11.8812      0.00000
    106      12.1010      0.00000
    107      12.2515      0.00000
    108      12.5224      0.00000
    109      12.5904      0.00000
    110      12.7116      0.00000
    111      12.7835      0.00000
    112      12.8471      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8929      1.00000
      2      -7.4307      1.00000
      3      -7.3418      1.00000
      4      -6.6731      1.00000
      5      -6.0873      1.00000
      6      -6.0677      1.00000
      7      -5.6995      1.00000
      8      -5.6327      1.00000
      9      -5.5407      1.00000
     10      -5.5229      1.00000
     11      -5.3874      1.00000
     12      -5.3387      1.00000
     13      -5.0763      1.00000
     14      -5.0268      1.00000
     15      -4.9275      1.00000
     16      -4.7528      1.00000
     17      -4.6614      1.00000
     18      -4.6240      1.00000
     19      -4.4507      1.00000
     20      -4.3347      1.00000
     21      -4.2271      1.00000
     22      -4.1910      1.00000
     23      -4.1486      1.00000
     24      -4.1114      1.00000
     25      -3.8786      1.00000
     26      -3.7363      1.00000
     27      -3.6346      1.00000
     28      -3.6089      1.00000
     29      -3.5092      1.00000
     30      -3.3860      1.00000
     31      -3.3703      1.00000
     32      -3.3256      1.00000
     33      -3.2052      1.00000
     34      -3.0684      1.00000
     35      -3.0299      1.00000
     36      -2.9992      1.00000
     37      -2.9592      1.00000
     38      -2.9202      1.00000
     39      -2.8238      1.00000
     40      -2.6828      1.00000
     41      -2.6390      1.00000
     42      -2.5441      1.00000
     43      -2.5296      1.00000
     44      -2.1947      1.00000
     45      -2.1754      1.00000
     46      -2.0764      1.00000
     47      -1.8712      1.00000
     48      -1.8528      1.00000
     49      -1.7606      1.00000
     50      -1.7485      1.00000
     51      -1.6488      1.00000
     52      -1.6111      1.00000
     53      -1.5415      1.00000
     54      -1.4786      1.00000
     55      -1.4768      1.00000
     56      -1.3079      1.00000
     57      -0.9316      1.00000
     58      -0.8796      1.00000
     59      -0.8367      1.00000
     60      -0.7563      1.00000
     61      -0.5434      1.00000
     62      -0.4727      1.00000
     63      -0.2363      1.00000
     64      -0.1545      1.00000
     65      -0.0627      0.99960
     66       0.0186      0.85397
     67       0.1193      0.03644
     68       0.4818      0.00000
     69       1.4959      0.00000
     70       2.0280      0.00000
     71       2.1133      0.00000
     72       2.1760      0.00000
     73       2.9975      0.00000
     74       3.0068      0.00000
     75       4.5066      0.00000
     76       4.7057      0.00000
     77       4.8059      0.00000
     78       5.4738      0.00000
     79       6.4242      0.00000
     80       6.8400      0.00000
     81       7.2920      0.00000
     82       7.4309      0.00000
     83       7.4889      0.00000
     84       7.6039      0.00000
     85       7.8051      0.00000
     86       7.9453      0.00000
     87       7.9708      0.00000
     88       7.9783      0.00000
     89       8.2946      0.00000
     90       8.5362      0.00000
     91       9.1273      0.00000
     92       9.3977      0.00000
     93       9.5295      0.00000
     94       9.6446      0.00000
     95       9.7117      0.00000
     96       9.9000      0.00000
     97      10.0064      0.00000
     98      10.0273      0.00000
     99      10.4822      0.00000
    100      10.6381      0.00000
    101      10.9818      0.00000
    102      11.0819      0.00000
    103      11.3566      0.00000
    104      11.6131      0.00000
    105      11.9233      0.00000
    106      12.1449      0.00000
    107      12.2979      0.00000
    108      12.4952      0.00000
    109      12.6855      0.00000
    110      12.7129      0.00000
    111      12.7569      0.00000
    112      12.8366      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8931      1.00000
      2      -7.4319      1.00000
      3      -7.3347      1.00000
      4      -6.6716      1.00000
      5      -6.1050      1.00000
      6      -6.0635      1.00000
      7      -5.7135      1.00000
      8      -5.6528      1.00000
      9      -5.5454      1.00000
     10      -5.5242      1.00000
     11      -5.3967      1.00000
     12      -5.3118      1.00000
     13      -5.0675      1.00000
     14      -5.0225      1.00000
     15      -4.8719      1.00000
     16      -4.7558      1.00000
     17      -4.6654      1.00000
     18      -4.6162      1.00000
     19      -4.4425      1.00000
     20      -4.2909      1.00000
     21      -4.2492      1.00000
     22      -4.1907      1.00000
     23      -4.1425      1.00000
     24      -4.0485      1.00000
     25      -3.9704      1.00000
     26      -3.8071      1.00000
     27      -3.6225      1.00000
     28      -3.5858      1.00000
     29      -3.4937      1.00000
     30      -3.3862      1.00000
     31      -3.3591      1.00000
     32      -3.3198      1.00000
     33      -3.1950      1.00000
     34      -3.0636      1.00000
     35      -3.0393      1.00000
     36      -3.0119      1.00000
     37      -2.9605      1.00000
     38      -2.9296      1.00000
     39      -2.8162      1.00000
     40      -2.6875      1.00000
     41      -2.6642      1.00000
     42      -2.5769      1.00000
     43      -2.5407      1.00000
     44      -2.2307      1.00000
     45      -2.1844      1.00000
     46      -2.1603      1.00000
     47      -1.8685      1.00000
     48      -1.8368      1.00000
     49      -1.7724      1.00000
     50      -1.7486      1.00000
     51      -1.6424      1.00000
     52      -1.6039      1.00000
     53      -1.4791      1.00000
     54      -1.4746      1.00000
     55      -1.4340      1.00000
     56      -1.0723      1.00000
     57      -1.0560      1.00000
     58      -0.9148      1.00000
     59      -0.8618      1.00000
     60      -0.8317      1.00000
     61      -0.5216      1.00000
     62      -0.3826      1.00000
     63      -0.2308      1.00000
     64      -0.1920      1.00000
     65      -0.0613      0.99954
     66       0.0350      0.72274
     67       0.1138      0.05053
     68       0.4695      0.00000
     69       1.5355      0.00000
     70       2.0184      0.00000
     71       2.1044      0.00000
     72       2.1282      0.00000
     73       2.9663      0.00000
     74       3.0165      0.00000
     75       4.5105      0.00000
     76       4.6311      0.00000
     77       4.8101      0.00000
     78       5.4416      0.00000
     79       6.4804      0.00000
     80       6.7592      0.00000
     81       7.4095      0.00000
     82       7.4439      0.00000
     83       7.4641      0.00000
     84       7.4811      0.00000
     85       7.7551      0.00000
     86       7.9433      0.00000
     87       7.9729      0.00000
     88       7.9992      0.00000
     89       8.2944      0.00000
     90       8.6689      0.00000
     91       9.1833      0.00000
     92       9.3651      0.00000
     93       9.5487      0.00000
     94       9.7090      0.00000
     95       9.7810      0.00000
     96       9.8107      0.00000
     97       9.9842      0.00000
     98      10.2366      0.00000
     99      10.5021      0.00000
    100      10.6893      0.00000
    101      11.0394      0.00000
    102      11.1858      0.00000
    103      11.4373      0.00000
    104      11.6753      0.00000
    105      11.8896      0.00000
    106      12.0842      0.00000
    107      12.3773      0.00000
    108      12.4277      0.00000
    109      12.5925      0.00000
    110      12.6987      0.00000
    111      12.8176      0.00000
    112      12.8528      0.00000
 Fermi energy:         0.0558762867

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8820      1.00000
      2      -9.1700      1.00000
      3      -7.5902      1.00000
      4      -7.0430      1.00000
      5      -6.7756      1.00000
      6      -6.5211      1.00000
      7      -6.4983      1.00000
      8      -6.4403      1.00000
      9      -6.3362      1.00000
     10      -6.3338      1.00000
     11      -6.2741      1.00000
     12      -5.9112      1.00000
     13      -5.9073      1.00000
     14      -5.8416      1.00000
     15      -5.7309      1.00000
     16      -5.7150      1.00000
     17      -5.6315      1.00000
     18      -4.6591      1.00000
     19      -4.5386      1.00000
     20      -4.1219      1.00000
     21      -3.9642      1.00000
     22      -3.9174      1.00000
     23      -3.8534      1.00000
     24      -3.7026      1.00000
     25      -3.5271      1.00000
     26      -3.5250      1.00000
     27      -3.4753      1.00000
     28      -3.2822      1.00000
     29      -3.2751      1.00000
     30      -3.1825      1.00000
     31      -3.1802      1.00000
     32      -2.9696      1.00000
     33      -2.8728      1.00000
     34      -2.8072      1.00000
     35      -2.8029      1.00000
     36      -2.3990      1.00000
     37      -2.2505      1.00000
     38      -2.2099      1.00000
     39      -1.8628      1.00000
     40      -1.5321      1.00000
     41      -1.4132      1.00000
     42      -1.3558      1.00000
     43      -1.3400      1.00000
     44      -1.3330      1.00000
     45      -1.2961      1.00000
     46      -1.2446      1.00000
     47      -0.9006      1.00000
     48      -0.7511      1.00000
     49      -0.6683      1.00000
     50      -0.5885      1.00000
     51      -0.3170      1.00000
     52      -0.2841      1.00000
     53      -0.2211      1.00000
     54      -0.1688      1.00000
     55      -0.1603      1.00000
     56      -0.0649      0.99968
     57      -0.0499      0.99862
     58       0.1853      0.00013
     59       0.1954      0.00004
     60       0.2012      0.00002
     61       0.2482      0.00000
     62       0.2809      0.00000
     63       0.2854      0.00000
     64       0.4167      0.00000
     65       0.4528      0.00000
     66       0.4565      0.00000
     67       0.4836      0.00000
     68       0.9864      0.00000
     69       1.1369      0.00000
     70       1.2744      0.00000
     71       1.6230      0.00000
     72       2.7357      0.00000
     73       2.7767      0.00000
     74       2.8043      0.00000
     75       2.8157      0.00000
     76       2.8590      0.00000
     77       2.8807      0.00000
     78       5.2847      0.00000
     79       5.6694      0.00000
     80       5.8631      0.00000
     81       5.8909      0.00000
     82       5.9905      0.00000
     83       6.0813      0.00000
     84       6.1133      0.00000
     85       6.4557      0.00000
     86       6.4855      0.00000
     87       6.8353      0.00000
     88       6.8987      0.00000
     89       7.7779      0.00000
     90       7.9929      0.00000
     91       8.5700      0.00000
     92       9.2004      0.00000
     93       9.4406      0.00000
     94       9.8672      0.00000
     95      10.1858      0.00000
     96      10.6379      0.00000
     97      10.8096      0.00000
     98      10.9393      0.00000
     99      11.0258      0.00000
    100      11.0380      0.00000
    101      11.0924      0.00000
    102      11.1457      0.00000
    103      11.2669      0.00000
    104      11.5744      0.00000
    105      11.9890      0.00000
    106      12.0647      0.00000
    107      12.1350      0.00000
    108      12.2656      0.00000
    109      12.4519      0.00000
    110      12.5078      0.00000
    111      12.5915      0.00000
    112      12.7782      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8805      1.00000
      2      -7.4134      1.00000
      3      -7.3137      1.00000
      4      -6.6780      1.00000
      5      -6.0777      1.00000
      6      -6.0085      1.00000
      7      -5.6809      1.00000
      8      -5.5988      1.00000
      9      -5.5094      1.00000
     10      -5.4903      1.00000
     11      -5.3383      1.00000
     12      -5.3028      1.00000
     13      -4.9800      1.00000
     14      -4.9225      1.00000
     15      -4.7717      1.00000
     16      -4.6840      1.00000
     17      -4.6193      1.00000
     18      -4.6020      1.00000
     19      -4.3846      1.00000
     20      -4.2884      1.00000
     21      -4.1670      1.00000
     22      -4.1359      1.00000
     23      -4.1031      1.00000
     24      -4.0712      1.00000
     25      -3.8970      1.00000
     26      -3.6706      1.00000
     27      -3.6077      1.00000
     28      -3.5537      1.00000
     29      -3.4802      1.00000
     30      -3.3383      1.00000
     31      -3.3180      1.00000
     32      -3.2657      1.00000
     33      -3.1719      1.00000
     34      -3.0261      1.00000
     35      -3.0064      1.00000
     36      -2.9437      1.00000
     37      -2.9250      1.00000
     38      -2.8955      1.00000
     39      -2.8003      1.00000
     40      -2.6263      1.00000
     41      -2.5777      1.00000
     42      -2.4678      1.00000
     43      -2.4103      1.00000
     44      -2.1155      1.00000
     45      -2.0666      1.00000
     46      -2.0143      1.00000
     47      -1.8243      1.00000
     48      -1.8057      1.00000
     49      -1.7322      1.00000
     50      -1.6979      1.00000
     51      -1.6097      1.00000
     52      -1.5462      1.00000
     53      -1.5329      1.00000
     54      -1.4257      1.00000
     55      -1.3910      1.00000
     56      -1.2494      1.00000
     57      -0.8766      1.00000
     58      -0.8056      1.00000
     59      -0.7964      1.00000
     60      -0.6903      1.00000
     61      -0.5085      1.00000
     62      -0.4205      1.00000
     63      -0.1719      1.00000
     64      -0.0895      0.99998
     65       0.0160      0.87035
     66       0.1512      0.00351
     67       0.1954      0.00004
     68       0.5177      0.00000
     69       1.5407      0.00000
     70       2.1002      0.00000
     71       2.1784      0.00000
     72       2.2227      0.00000
     73       3.0249      0.00000
     74       3.0438      0.00000
     75       4.5527      0.00000
     76       4.7101      0.00000
     77       4.8471      0.00000
     78       5.4872      0.00000
     79       6.4237      0.00000
     80       6.8543      0.00000
     81       7.2956      0.00000
     82       7.4304      0.00000
     83       7.5053      0.00000
     84       7.6086      0.00000
     85       7.8216      0.00000
     86       7.9259      0.00000
     87       7.9882      0.00000
     88       8.0248      0.00000
     89       8.3053      0.00000
     90       8.6116      0.00000
     91       9.2028      0.00000
     92       9.4462      0.00000
     93       9.5010      0.00000
     94       9.6502      0.00000
     95       9.7325      0.00000
     96       9.8808      0.00000
     97      10.0141      0.00000
     98      10.0935      0.00000
     99      10.5205      0.00000
    100      10.6477      0.00000
    101      10.9707      0.00000
    102      11.1019      0.00000
    103      11.4568      0.00000
    104      11.5526      0.00000
    105      11.8924      0.00000
    106      12.1178      0.00000
    107      12.2673      0.00000
    108      12.5335      0.00000
    109      12.6004      0.00000
    110      12.7206      0.00000
    111      12.8008      0.00000
    112      12.8620      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8806      1.00000
      2      -7.4111      1.00000
      3      -7.3195      1.00000
      4      -6.6619      1.00000
      5      -6.0679      1.00000
      6      -6.0414      1.00000
      7      -5.6460      1.00000
      8      -5.5712      1.00000
      9      -5.5029      1.00000
     10      -5.4777      1.00000
     11      -5.3426      1.00000
     12      -5.2923      1.00000
     13      -4.9978      1.00000
     14      -4.9209      1.00000
     15      -4.8685      1.00000
     16      -4.7102      1.00000
     17      -4.6238      1.00000
     18      -4.5857      1.00000
     19      -4.3978      1.00000
     20      -4.3058      1.00000
     21      -4.1553      1.00000
     22      -4.1318      1.00000
     23      -4.1174      1.00000
     24      -4.0286      1.00000
     25      -3.8180      1.00000
     26      -3.6905      1.00000
     27      -3.6090      1.00000
     28      -3.5544      1.00000
     29      -3.4709      1.00000
     30      -3.3413      1.00000
     31      -3.3321      1.00000
     32      -3.2712      1.00000
     33      -3.1786      1.00000
     34      -3.0272      1.00000
     35      -2.9950      1.00000
     36      -2.9576      1.00000
     37      -2.9225      1.00000
     38      -2.8840      1.00000
     39      -2.7747      1.00000
     40      -2.6377      1.00000
     41      -2.5772      1.00000
     42      -2.4975      1.00000
     43      -2.4653      1.00000
     44      -2.1069      1.00000
     45      -2.0644      1.00000
     46      -2.0012      1.00000
     47      -1.8260      1.00000
     48      -1.8077      1.00000
     49      -1.7336      1.00000
     50      -1.6856      1.00000
     51      -1.6109      1.00000
     52      -1.5568      1.00000
     53      -1.5068      1.00000
     54      -1.4287      1.00000
     55      -1.4107      1.00000
     56      -1.2465      1.00000
     57      -0.8742      1.00000
     58      -0.7922      1.00000
     59      -0.7891      1.00000
     60      -0.6971      1.00000
     61      -0.4960      1.00000
     62      -0.4111      1.00000
     63      -0.1851      1.00000
     64      -0.0976      0.99999
     65       0.0067      0.91790
     66       0.1451      0.00582
     67       0.2075      0.00001
     68       0.5356      0.00000
     69       1.5467      0.00000
     70       2.1017      0.00000
     71       2.1748      0.00000
     72       2.2279      0.00000
     73       3.0194      0.00000
     74       3.0446      0.00000
     75       4.5298      0.00000
     76       4.7378      0.00000
     77       4.8424      0.00000
     78       5.5058      0.00000
     79       6.4366      0.00000
     80       6.8482      0.00000
     81       7.3016      0.00000
     82       7.4684      0.00000
     83       7.5232      0.00000
     84       7.6089      0.00000
     85       7.8103      0.00000
     86       7.9523      0.00000
     87       7.9859      0.00000
     88       7.9998      0.00000
     89       8.3193      0.00000
     90       8.5590      0.00000
     91       9.1416      0.00000
     92       9.4116      0.00000
     93       9.5429      0.00000
     94       9.6572      0.00000
     95       9.7240      0.00000
     96       9.9068      0.00000
     97      10.0163      0.00000
     98      10.0338      0.00000
     99      10.4901      0.00000
    100      10.6525      0.00000
    101      10.9825      0.00000
    102      11.0844      0.00000
    103      11.3653      0.00000
    104      11.6244      0.00000
    105      11.9378      0.00000
    106      12.1622      0.00000
    107      12.3088      0.00000
    108      12.5067      0.00000
    109      12.6952      0.00000
    110      12.7231      0.00000
    111      12.7709      0.00000
    112      12.8552      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.8808      1.00000
      2      -7.4121      1.00000
      3      -7.3128      1.00000
      4      -6.6600      1.00000
      5      -6.0868      1.00000
      6      -6.0381      1.00000
      7      -5.6635      1.00000
      8      -5.5899      1.00000
      9      -5.5052      1.00000
     10      -5.4805      1.00000
     11      -5.3522      1.00000
     12      -5.2650      1.00000
     13      -4.9817      1.00000
     14      -4.9178      1.00000
     15      -4.8166      1.00000
     16      -4.7138      1.00000
     17      -4.6246      1.00000
     18      -4.5785      1.00000
     19      -4.4007      1.00000
     20      -4.2388      1.00000
     21      -4.1938      1.00000
     22      -4.1242      1.00000
     23      -4.1055      1.00000
     24      -3.9802      1.00000
     25      -3.9191      1.00000
     26      -3.7500      1.00000
     27      -3.5932      1.00000
     28      -3.5295      1.00000
     29      -3.4603      1.00000
     30      -3.3341      1.00000
     31      -3.3306      1.00000
     32      -3.2660      1.00000
     33      -3.1688      1.00000
     34      -3.0211      1.00000
     35      -3.0006      1.00000
     36      -2.9698      1.00000
     37      -2.9237      1.00000
     38      -2.8945      1.00000
     39      -2.7673      1.00000
     40      -2.6518      1.00000
     41      -2.6171      1.00000
     42      -2.5267      1.00000
     43      -2.4616      1.00000
     44      -2.1725      1.00000
     45      -2.0813      1.00000
     46      -2.0350      1.00000
     47      -1.8161      1.00000
     48      -1.8031      1.00000
     49      -1.7239      1.00000
     50      -1.7031      1.00000
     51      -1.6057      1.00000
     52      -1.5475      1.00000
     53      -1.4234      1.00000
     54      -1.4199      1.00000
     55      -1.3938      1.00000
     56      -1.0090      1.00000
     57      -0.9944      1.00000
     58      -0.8500      1.00000
     59      -0.7838      1.00000
     60      -0.7819      1.00000
     61      -0.4688      1.00000
     62      -0.3337      1.00000
     63      -0.1765      1.00000
     64      -0.1330      1.00000
     65       0.0094      0.90551
     66       0.1529      0.00303
     67       0.2049      0.00001
     68       0.5228      0.00000
     69       1.5849      0.00000
     70       2.0799      0.00000
     71       2.1670      0.00000
     72       2.1876      0.00000
     73       2.9879      0.00000
     74       3.0541      0.00000
     75       4.5378      0.00000
     76       4.6545      0.00000
     77       4.8482      0.00000
     78       5.4770      0.00000
     79       6.4933      0.00000
     80       6.7680      0.00000
     81       7.4292      0.00000
     82       7.4541      0.00000
     83       7.4887      0.00000
     84       7.5135      0.00000
     85       7.7574      0.00000
     86       7.9481      0.00000
     87       7.9908      0.00000
     88       8.0230      0.00000
     89       8.3188      0.00000
     90       8.6945      0.00000
     91       9.1914      0.00000
     92       9.3805      0.00000
     93       9.5656      0.00000
     94       9.7216      0.00000
     95       9.7935      0.00000
     96       9.8149      0.00000
     97       9.9939      0.00000
     98      10.2434      0.00000
     99      10.5090      0.00000
    100      10.7016      0.00000
    101      11.0411      0.00000
    102      11.1894      0.00000
    103      11.4483      0.00000
    104      11.6854      0.00000
    105      11.9018      0.00000
    106      12.1007      0.00000
    107      12.3916      0.00000
    108      12.4361      0.00000
    109      12.6064      0.00000
    110      12.7073      0.00000
    111      12.8322      0.00000
    112      12.8714      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  -0.003  -0.007  -0.001  -6.794   0.004  -0.003
  0.005  -6.521   0.003  -0.002  -0.012   0.004  -6.623   0.003
 -0.003   0.003  -6.507   0.006  -0.003  -0.003   0.003  -6.609
 -0.007  -0.002   0.006  -6.522   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.696  -0.001  -0.012  -0.003
 -6.794   0.004  -0.003  -0.006  -0.001  -6.875   0.004  -0.003
  0.004  -6.623   0.003  -0.002  -0.012   0.004  -6.709   0.003
 -0.003   0.003  -6.609   0.006  -0.003  -0.003   0.003  -6.695
 -0.006  -0.002   0.006  -6.624   0.004  -0.006  -0.002   0.006
 -0.001  -0.012  -0.003   0.004  -6.793  -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
 -6.678   0.005   0.001  -0.005   0.001  -6.776   0.005   0.001
  0.005  -6.506   0.003  -0.000  -0.012   0.005  -6.608   0.003
  0.001   0.003  -6.484   0.005   0.000   0.001   0.003  -6.587
 -0.005  -0.000   0.005  -6.505   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.679   0.001  -0.012   0.000
 -6.776   0.005   0.001  -0.005   0.001  -6.857   0.005   0.001
  0.005  -6.608   0.003  -0.000  -0.012   0.005  -6.694   0.003
  0.001   0.003  -6.587   0.005   0.000   0.001   0.003  -6.674
 -0.005  -0.000   0.005  -6.607   0.005  -0.005  -0.000   0.005
  0.001  -0.012   0.000   0.005  -6.777   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
  2.550   0.016  -0.065  -0.182  -0.007  -1.717  -0.011   0.044   0.006   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   4.468   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
 -0.182  -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
 -0.007  -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  -0.009   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  -2.684  -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  -2.925  -0.080   0.023  -0.032   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  -1.717  -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   0.005  -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
 -0.057  -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   0.119   0.031   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   0.005   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
  0.119   0.005   0.190  -0.007   0.081  -0.080  -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   0.081   0.025   0.116  -0.043  -0.005  -0.050  -0.015  -0.070   0.011  -0.003  -0.000  -0.003  -0.002   0.000
 -0.119  -0.018  -0.080  -0.020  -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
 -0.073  -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   0.012   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
  0.015  -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  -0.000   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  -0.002   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)         0.143        -0.141
    CHARGE:  cpu time      0.4230: real time      0.4232
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      2.7121: real time      2.7123
    STRESS:  cpu time      4.4450: real time      4.4454
    FORCOR:  cpu time      0.0629: real time      0.0629
    FORHAR:  cpu time      0.0137: real time      0.0137
    MIXING:  cpu time      0.1278: real time      0.1278
    OFIELD:  cpu time      0.0001: real time      0.0001

  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   35569.15595 35487.88070-42235.66577    -0.01632    -0.22240    23.52957
  Hartree 37569.50214 37554.19629-36828.04574     0.12479     0.05073     3.47497
  E(xc)    -562.82258  -563.19964  -568.88366     0.00261    -0.01058     0.11223
  Local  -75351.11089-75279.11115 76732.85246    -0.30214    -0.08873   -20.53173
  n-local    19.23336    19.50693    19.28716     0.04266    -0.00101    -0.23572
  augment   623.13501   624.82954   665.85814    -0.06195     0.09418    -0.46788
  Kinetic  1842.85255  1866.03938  1953.45640     0.21941     0.21840    -5.81016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.93180   -18.73529     9.98165     0.00908     0.04059     0.07128
  in kB     -55.52088   -54.94459    29.27296     0.02663     0.11904     0.20904
  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
 -----------------------------------------------------------------------------------------------
   0.622E-01 0.208E-01 0.187E+04   -.102E+00 -.408E-01 -.187E+04   0.260E-01 0.157E-01 -.118E+01   -.236E-04 0.281E-04 0.200E-02
   -.459E-01 -.188E-01 0.187E+04   0.101E+00 -.351E-01 -.187E+04   -.310E-01 0.337E-01 -.118E+01   0.235E-04 -.202E-04 0.205E-02
   -.287E-01 -.432E-01 0.187E+04   0.469E-02 0.966E-01 -.187E+04   0.155E-01 -.328E-01 -.125E+01   -.416E-04 0.100E-04 0.200E-02
   0.473E-01 0.690E-02 0.187E+04   -.570E-02 -.202E-01 -.187E+04   -.207E-01 0.935E-02 -.232E+01   0.409E-04 -.174E-04 0.201E-02
   0.417E+00 0.166E+01 0.117E+03   -.429E+00 -.205E+01 -.116E+03   -.991E-03 0.395E+00 0.924E+00   0.145E-04 0.902E-04 0.376E-02
   -.649E-01 -.440E+00 0.117E+03   0.820E-01 0.421E+00 -.117E+03   -.189E-01 0.360E-01 0.994E+00   -.959E-05 0.138E-04 0.384E-02
   -.162E+01 -.851E+00 0.117E+03   0.195E+01 0.107E+01 -.117E+03   -.332E+00 -.228E+00 0.794E+00   -.690E-04 -.617E-04 0.377E-02
   0.199E+01 -.552E+00 0.117E+03   -.228E+01 0.727E+00 -.117E+03   0.280E+00 -.190E+00 0.902E+00   0.631E-04 -.425E-04 0.374E-02
   -.356E+00 0.549E+00 -.148E+04   0.520E+00 -.539E+00 0.148E+04   -.178E+00 -.254E-02 -.232E+01   -.359E-04 0.136E-04 0.200E-02
   -.182E+01 -.146E+01 -.160E+04   0.168E+01 0.138E+01 0.160E+04   0.157E+00 0.849E-01 0.639E+00   0.329E-04 -.140E-04 0.203E-02
   -.154E+01 0.838E-01 -.160E+04   0.143E+01 -.667E-01 0.160E+04   0.106E+00 -.576E-02 0.102E+01   -.280E-04 0.189E-04 0.200E-02
   0.132E+01 0.139E+01 -.161E+04   -.129E+01 -.128E+01 0.161E+04   -.343E-01 -.118E+00 0.101E+01   0.182E-04 -.193E-04 0.204E-02
   0.479E+02 -.109E+01 -.139E+04   -.871E+02 0.188E+01 0.140E+04   0.390E+02 -.785E+00 -.120E+02   -.168E-04 0.177E-06 -.353E-03
   -.775E+02 0.139E+01 -.248E+03   0.855E+02 -.154E+01 0.251E+03   -.780E+01 0.142E+00 -.269E+01   -.201E-04 0.779E-07 -.987E-04
 -----------------------------------------------------------------------------------------------
   -.312E+02 0.645E+00 0.166E+02   -.426E-13 -.755E-14 0.455E-12   0.312E+02 -.645E+00 -.167E+02   -.514E-04 -.315E-06 0.308E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.013483     -0.004268     -0.946008
      4.15779      0.80017      8.00000         0.023954     -0.020213     -0.928784
      2.77186      3.20067      8.00000        -0.008518      0.020678     -0.995167
      5.54372      3.20067      8.00000         0.020960     -0.003949     -1.574987
      5.54372      1.60033     10.26321        -0.012780      0.004250      1.159048
      2.77186      1.60033     10.26321        -0.001918      0.016738      0.988706
      6.92965      4.00083     10.26321        -0.002897     -0.009047      1.150522
      4.15779      4.00083     10.26321        -0.013071     -0.014450      1.121017
      5.52556      0.00477     12.73225        -0.013821      0.006706     -0.008633
      2.75218      0.00320     12.66015         0.012020      0.000466      0.005354
      6.90987      2.40635     12.66346        -0.004581      0.011403      0.006297
      4.14121      2.40687     12.66676        -0.007116     -0.008063      0.006251
      5.45011      0.01267     14.71877        -0.185904      0.004717     -0.086772
      3.60744      4.79663     15.01423         0.207155     -0.004967      0.103155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008      0.000024      0.000109


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -80.26642014 eV

  energy  without entropy=      -80.24102304  energy(sigma->0) =      -80.25372159
 d Force = 0.4496786E-03[-0.309E-02, 0.399E-02]  d Energy = 0.4127959E-03 0.369E-04
 d Force =-0.7530626E+01[-0.752E+01,-0.754E+01]  d Ewald  =-0.7531122E+01 0.496E-03
 


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


    POTLOK:  cpu time      3.0509: real time      3.0514


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


 Finite differences progress:
  Degree of freedom:   6/  6
  Displacement:        2/  2
  Total:              12/ 12
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
              13X         13Y         13Z         14X         14Y         14Z 
 13X   -43.525708    0.783644  -12.410924   41.563851   -0.759617   11.938993
 13Y     0.829998   -0.445687    0.168991   -0.804697   -0.023954   -0.221391
 13Z   -12.324150    0.175522  -22.415854   13.656276   -0.240833    6.530383
 14X    41.528808   -0.760666   13.705378  -41.300598    0.753854  -13.450722
 14Y    -0.739185   -0.044351   -0.234556    0.722531   -0.045535    0.224009
 14Z    11.908079   -0.225029    6.504848  -13.447676    0.220458   -7.876310
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  109.324582 THz   686.906608 2PiTHz 3646.675531 cm-1   452.129939 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      5.525558  0.004772 12.732247            0           0           0  
      2.752184  0.003203 12.660150            0           0           0  
      6.909869  2.406348 12.663464            0           0           0  
      4.141205  2.406866 12.666763            0           0           0  
      5.450109  0.012666 14.718774     0.228054   -0.004282    0.080653  
      3.607439  4.796630 15.029230    -0.915830    0.016265   -0.320092  
 
   2 f  =   28.583991 THz   179.598510 2PiTHz  953.459296 cm-1   118.213833 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      5.525558  0.004772 12.732247            0           0           0  
      2.752184  0.003203 12.660150            0           0           0  
      6.909869  2.406348 12.663464            0           0           0  
      4.141205  2.406866 12.666763            0           0           0  
      5.450109  0.012666 14.718774    -0.194123    0.003910    0.184632  
      3.607439  4.796630 15.029230     0.288928   -0.010435   -0.919034  
 
   3 f  =   15.716284 THz    98.748325 2PiTHz  524.238808 cm-1    64.997299 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      5.525558  0.004772 12.732247            0           0           0  
      2.752184  0.003203 12.660150            0           0           0  
      6.909869  2.406348 12.663464            0           0           0  
      4.141205  2.406866 12.666763            0           0           0  
      5.450109  0.012666 14.718774    -0.008207    0.003880    0.979119  
      3.607439  4.796630 15.029230     0.013374    0.001837    0.202637  
 
   4 f  =    3.698880 THz    23.240747 2PiTHz  123.381350 cm-1    15.297331 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      5.525558  0.004772 12.732247            0           0           0  
      2.752184  0.003203 12.660150            0           0           0  
      6.909869  2.406348 12.663464            0           0           0  
      4.141205  2.406866 12.666763            0           0           0  
      5.450109  0.012666 14.718774    -0.953390    0.018445   -0.026810  
      3.607439  4.796630 15.029230    -0.277116    0.037664    0.108524  
 
   5 f  =    3.200393 THz    20.108661 2PiTHz  106.753612 cm-1    13.235755 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      5.525558  0.004772 12.732247            0           0           0  
      2.752184  0.003203 12.660150            0           0           0  
      6.909869  2.406348 12.663464            0           0           0  
      4.141205  2.406866 12.666763            0           0           0  
      5.450109  0.012666 14.718774    -0.035689   -0.625954    0.002442  
      3.607439  4.796630 15.029230    -0.022111   -0.778691    0.007256  
 
   6 f  =    2.050159 THz    12.881527 2PiTHz   68.385932 cm-1     8.478771 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      5.525558  0.004772 12.732247            0           0           0  
      2.752184  0.003203 12.660150            0           0           0  
      6.909869  2.406348 12.663464            0           0           0  
      4.141205  2.406866 12.666763            0           0           0  
      5.450109  0.012666 14.718774     0.003831   -0.779610    0.002760  
      3.607439  4.796630 15.029230     0.017743    0.625975   -0.005101  
 
 Finite differences POTIM=   1.4999999999999999E-002
     LOOP+:  cpu time    113.9507: real time    113.9725
 vacuum level on the upper side and lower side of the slab         5.944         5.651
    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):     1077.215
                            User time (sec):     1068.873
                          System time (sec):        8.342
                         Elapsed time (sec):     1077.472
  
                   Maximum memory used (kb):     2099572.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4437902
                          Major page faults:            0
                 Voluntary context switches:        30717
