 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  20:21:39
 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-OOH small OER teaching
   ENCUT = 520
   EDIFF = 1e-7
   EDIFFG = -.005
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 80
   IBRION = 1
   ISIF = 2
   POTIM = .1
   ISTART = 1
   ICHARG = 0
   LWAVE = .TRUE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 2
   MAGMOM = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0
   NBANDS = 112
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = .5 .5 .5
   NFREE = 8

 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 direct lattice
  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 2.87  12 2.90   9 2.97
   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  12 2.86  10 2.90  11 2.91
   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  10 2.90  11 2.91   9 2.93
   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 2.86  12 2.90   9 2.98
   9  0.994  0.996  0.621-  13 2.03  11 2.77  12 2.77  10 2.77  10 2.78  12 2.78  11 2.78   7 2.93
                             5 2.97   8 2.98
  10  0.495  0.994  0.617-  12 2.77  11 2.77   9 2.77  11 2.77  12 2.77   9 2.78   8 2.86   7 2.90
                             6 2.90
  11  0.995  0.494  0.618-  12 2.77   9 2.77  10 2.77  10 2.77  12 2.78   9 2.78   5 2.87   6 2.91
                             7 2.91
  12  0.495  0.495  0.617-  11 2.77  10 2.77   9 2.77  10 2.77  11 2.78   9 2.78   6 2.86   5 2.90
                             8 2.90
  13  0.999  0.978  0.720-  14 1.42   9 2.03
  14  0.035  0.189  0.750-  15 0.99  13 1.42
  15  0.239  0.105  0.750-  14 0.99
 

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


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

                                     Primitive cell                                     

  volume of cell :     546.3187

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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687

  position of ions in fractional coordinates (direct lattice)
     0.166666667  0.166666667  0.389741495
     0.666666667  0.166666667  0.389741495
     0.166666667  0.666666667  0.389741495
     0.666666667  0.666666667  0.389741495
     0.833333333  0.333333333  0.500000000
     0.333333333  0.333333333  0.500000000
     0.833333333  0.833333333  0.500000000
     0.333333333  0.833333333  0.500000000
     0.994201071  0.995553910  0.621381547
     0.495475751  0.994283099  0.616831500
     0.994595424  0.494496820  0.617722001
     0.495061482  0.495055379  0.617098832
     0.998691055  0.977562831  0.719939585
     0.034633225  0.188587069  0.749946946
     0.239212898  0.104602863  0.750163214

  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
                15          15

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

 
 
 KPOINTS: TeachingGammaCentred                    

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

 Generating k-lattice:

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

  Length of vectors
     0.104144972  0.104144972  0.048717687

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    112
   number of dos      NEDOS =    301   number of ions     NIONS =     15
   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   2   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-OOH 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-06   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 = -.5E-02   stopping-criterion for IOM
   NSW    =     80    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     80    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      8    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  = 0.1000    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 = 0.63E+47 mass=  -0.702E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08 16.00  1.00
  Ionic Valenz
   ZVAL   =  10.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     133.0000    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-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      36.42       245.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.022218  1.931711 14.217119  1.044929
  Thomas-Fermi vector in A             =   2.155885
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      T    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
 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            45
 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
   0.99420107  0.99555391  0.62138155
   0.49547575  0.99428310  0.61683150
   0.99459542  0.49449682  0.61772200
   0.49506148  0.49505538  0.61709883
   0.99869105  0.97756283  0.71993959
   0.03463322  0.18858707  0.74994695
   0.23921290  0.10460286  0.75016321
 
 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
   8.27110419  4.77965422 12.75474242
   5.50278957  4.77355306 12.66134620
   6.88443098  2.37407918 12.67962501
   4.11670434  2.37676082 12.66683359
   8.24612667  4.69327905 14.77778670
   0.71473349  0.90540650 15.39373057
   1.61607299  0.50219833 15.39816979
 


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


 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   573938. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      29024. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     222348. kBytes
   one-center                              :        466. kBytes
   wavefun                                 :     214824. kBytes
 
     INWAV:  cpu time      0.1529: real time      0.1646
 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         30383 (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      0.0088: real time      0.0088


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




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


    POTLOK:  cpu time      0.1372: real time      0.1411
    SETDIJ:  cpu time      2.1651: real time      2.1656
     EDDAV:  cpu time      1.5788: real time      1.5791
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3419: real time      0.3420
    MIXING:  cpu time      0.0773: real time      0.0773
    --------------------------------------------
      LOOP:  cpu time      4.3011: real time      4.3058

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.8473721E+02  (-0.3391817E-05)
 number of electron     133.0000010 magnetization       1.1142854
 augmentation part       38.4824958 magnetization       0.5742310

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005660 electrons x Angstroem
 Tr[quadrupol]      -642.227105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.130441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27822E-02    rms(broyden)= 0.27822E-02
  rms(prec ) = 0.37768E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70006958
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.55793335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69487757
  PAW double counting   =     11452.35485113   -11147.81986199
  entropy T*S    EENTRO =        -0.02415210
  eigenvalues    EBANDS =      -485.25234294
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73721480 eV

  energy without entropy =      -84.71306271  energy(sigma->0) =      -84.72513876


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




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


    POTLOK:  cpu time      0.1256: real time      0.1258
    SETDIJ:  cpu time      2.1425: real time      2.1428
     EDDAV:  cpu time      1.3506: real time      1.3508
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2961: real time      0.2961
    MIXING:  cpu time      0.0658: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time      3.9812: real time      3.9818

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1764614E-03  (-0.8572604E-04)
 number of electron     133.0000010 magnetization       1.1141469
 augmentation part       38.4819346 magnetization       0.5778013

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002400 electrons x Angstroem
 Tr[quadrupol]      -642.227833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.055297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11485E-01    rms(broyden)= 0.11485E-01
  rms(prec ) = 0.15815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1884
  0.1884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.62492938
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.65291389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69522494
  PAW double counting   =     11452.40223981   -11147.86709710
  entropy T*S    EENTRO =        -0.02373233
  eigenvalues    EBANDS =      -485.08331937
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73739127 eV

  energy without entropy =      -84.71365893  energy(sigma->0) =      -84.72552510


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




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


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      2.1233: real time      2.1236
     EDDAV:  cpu time      1.3292: real time      1.3294
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3721: real time      0.3723
    MIXING:  cpu time      0.0681: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time      4.0198: real time      4.0205

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1871482E-03  (-0.6195191E-04)
 number of electron     133.0000010 magnetization       1.1140949
 augmentation part       38.4822669 magnetization       0.5758338

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005148 electrons x Angstroem
 Tr[quadrupol]      -642.228060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.118626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13151E-02    rms(broyden)= 0.13131E-02
  rms(prec ) = 0.14613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2224
  0.2224  0.2224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68825538
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59360556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69470146
  PAW double counting   =     11452.38166506   -11147.84650154
  entropy T*S    EENTRO =        -0.02402651
  eigenvalues    EBANDS =      -485.20496972
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720412 eV

  energy without entropy =      -84.71317761  energy(sigma->0) =      -84.72519086


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




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


    POTLOK:  cpu time      0.1144: real time      0.1146
    SETDIJ:  cpu time      2.1306: real time      2.1309
     EDDAV:  cpu time      1.2889: real time      1.2891
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2824: real time      0.2824
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      3.8962: real time      3.8969

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1305918E-05  (-0.9651720E-06)
 number of electron     133.0000010 magnetization       1.1141001
 augmentation part       38.4822902 magnetization       0.5751537

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004964 electrons x Angstroem
 Tr[quadrupol]      -642.227730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.114382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50730E-03    rms(broyden)= 0.50727E-03
  rms(prec ) = 0.65005E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3177
  0.3888  0.3888  0.1756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68401191
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59099147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69480880
  PAW double counting   =     11452.37278122   -11147.83767330
  entropy T*S    EENTRO =        -0.02404118
  eigenvalues    EBANDS =      -485.20337610
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720281 eV

  energy without entropy =      -84.71316164  energy(sigma->0) =      -84.72518222


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




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


    POTLOK:  cpu time      0.1077: real time      0.1077
    SETDIJ:  cpu time      2.1294: real time      2.1296
     EDDAV:  cpu time      1.3601: real time      1.3603
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2772: real time      0.2773
    MIXING:  cpu time      0.0685: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time      3.9435: real time      3.9440

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.1080625E-06  (-0.8774011E-07)
 number of electron     133.0000010 magnetization       1.1141040
 augmentation part       38.4823003 magnetization       0.5751090

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005022 electrons x Angstroem
 Tr[quadrupol]      -642.227765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.115723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20121E-03    rms(broyden)= 0.20121E-03
  rms(prec ) = 0.24790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4339
  0.6167  0.6167  0.1820  0.3204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68535279
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59197238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69487771
  PAW double counting   =     11452.37257332   -11147.83752653
  entropy T*S    EENTRO =        -0.02404977
  eigenvalues    EBANDS =      -485.20373514
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720270 eV

  energy without entropy =      -84.71315293  energy(sigma->0) =      -84.72517782


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




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


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      2.1301: real time      2.1304
     EDDAV:  cpu time      1.0561: real time      1.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3082: real time      0.3083
    MIXING:  cpu time      0.0698: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      3.6642: real time      3.6648

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2421730E-06  (-0.1055542E-07)
 number of electron     133.0000010 magnetization       1.1141118
 augmentation part       38.4823043 magnetization       0.5750498

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005058 electrons x Angstroem
 Tr[quadrupol]      -642.227842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.116560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60150E-04    rms(broyden)= 0.60133E-04
  rms(prec ) = 0.66373E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  0.8034  0.8034  0.1811  0.3547  0.3547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68618912
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59356624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69487024
  PAW double counting   =     11452.36837808   -11147.83335336
  entropy T*S    EENTRO =        -0.02405411
  eigenvalues    EBANDS =      -485.20294398
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720295 eV

  energy without entropy =      -84.71314884  energy(sigma->0) =      -84.72517589


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




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


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.1598: real time      2.1608
     EDDAV:  cpu time      1.0595: real time      1.0596
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2705: real time      0.2705
    MIXING:  cpu time      0.0714: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time      3.6746: real time      3.6759

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1212829E-06  (-0.1953292E-08)
 number of electron     133.0000010 magnetization       1.1141199
 augmentation part       38.4823029 magnetization       0.5750764

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005070 electrons x Angstroem
 Tr[quadrupol]      -642.227901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.116841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57466E-04    rms(broyden)= 0.57457E-04
  rms(prec ) = 0.59808E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5719
  1.0365  1.0365  0.1813  0.3182  0.4295  0.4295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68646977
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59514807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69486418
  PAW double counting   =     11452.36551274   -11147.83049459
  entropy T*S    EENTRO =        -0.02405347
  eigenvalues    EBANDS =      -485.20163093
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720307 eV

  energy without entropy =      -84.71314960  energy(sigma->0) =      -84.72517633


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




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


    POTLOK:  cpu time      0.0988: real time      0.0990
    SETDIJ:  cpu time      2.1553: real time      2.1557
     EDDAV:  cpu time      1.0421: real time      1.0424
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2950: real time      0.2951
    MIXING:  cpu time      0.0730: real time      0.0730
    --------------------------------------------
      LOOP:  cpu time      3.6648: real time      3.6657

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1675289E-06  (-0.4266353E-09)
 number of electron     133.0000010 magnetization       1.1141298
 augmentation part       38.4823079 magnetization       0.5750758

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005077 electrons x Angstroem
 Tr[quadrupol]      -642.227930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.117000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40416E-04    rms(broyden)= 0.40416E-04
  rms(prec ) = 0.42553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  1.3707  1.3707  0.1813  0.5282  0.5282  0.3434  0.3434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68662927
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59642855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69488011
  PAW double counting   =     11452.36232951   -11147.82732995
  entropy T*S    EENTRO =        -0.02405375
  eigenvalues    EBANDS =      -485.20050716
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720323 eV

  energy without entropy =      -84.71314948  energy(sigma->0) =      -84.72517636


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




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


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.1579: real time      2.1584
     EDDAV:  cpu time      1.0557: real time      1.0560
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2832: real time      0.2833
    MIXING:  cpu time      0.0738: real time      0.0739
    --------------------------------------------
      LOOP:  cpu time      3.6841: real time      3.6852

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1480003E-06  (-0.2826683E-09)
 number of electron     133.0000010 magnetization       1.1141393
 augmentation part       38.4823087 magnetization       0.5750731

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005089 electrons x Angstroem
 Tr[quadrupol]      -642.227968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.117263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19424E-04    rms(broyden)= 0.19424E-04
  rms(prec ) = 0.20534E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  1.6220  1.6220  0.6876  0.6876  0.1813  0.4367  0.3246  0.3638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68689229
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59793114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69489744
  PAW double counting   =     11452.36038490   -11147.82539455
  entropy T*S    EENTRO =        -0.02405450
  eigenvalues    EBANDS =      -485.19927511
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720338 eV

  energy without entropy =      -84.71314889  energy(sigma->0) =      -84.72517613


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




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


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.1640: real time      2.1645
     EDDAV:  cpu time      1.0441: real time      1.0443
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3196: real time      3.3205

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.9302312E-07  (-0.1439851E-09)
 number of electron     133.0000010 magnetization       1.1141393
 augmentation part       38.4823087 magnetization       0.5750731

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005100 electrons x Angstroem
 Tr[quadrupol]      -642.228000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.117520 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68714898
  Ewald energy   TEWEN  =     28517.59131794
  -Hartree energ DENC   =    -38432.59911932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69490657
  PAW double counting   =     11452.35927823   -11147.82428885
  entropy T*S    EENTRO =        -0.02405463
  eigenvalues    EBANDS =      -485.19835176
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73720347 eV

  energy without entropy =      -84.71314885  energy(sigma->0) =      -84.72517616


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




 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 -73.5570       2 -73.5745       3 -73.5796       4 -73.5889       5 -73.9502
       6 -73.7886       7 -73.9389       8 -73.9528       9 -74.4435      10 -73.4834
      11 -73.5066      12 -73.4492      13 -76.5470      14 -76.9612      15 -39.8223
 
 
 
 E-fermi :   0.2312     XC(G=0):  -5.8435     alpha+bet : -5.8273

 val. band max:        0.2097037692   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2314194392   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0217156700
 Fermi energy:         0.2311655070

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9784      1.00000
      2     -16.2530      1.00000
      3      -9.0205      1.00000
      4      -8.2014      1.00000
      5      -7.3836      1.00000
      6      -6.9034      1.00000
      7      -6.4465      1.00000
      8      -6.4085      1.00000
      9      -6.4022      1.00000
     10      -6.2366      1.00000
     11      -6.1803      1.00000
     12      -6.1758      1.00000
     13      -6.0218      1.00000
     14      -5.7728      1.00000
     15      -5.7448      1.00000
     16      -5.7248      1.00000
     17      -5.6771      1.00000
     18      -5.5610      1.00000
     19      -5.5236      1.00000
     20      -5.3696      1.00000
     21      -4.2229      1.00000
     22      -4.0051      1.00000
     23      -3.9687      1.00000
     24      -3.8061      1.00000
     25      -3.7874      1.00000
     26      -3.7468      1.00000
     27      -3.5984      1.00000
     28      -3.4669      1.00000
     29      -3.4644      1.00000
     30      -3.1552      1.00000
     31      -3.1428      1.00000
     32      -3.0366      1.00000
     33      -3.0316      1.00000
     34      -2.9541      1.00000
     35      -2.7334      1.00000
     36      -2.7087      1.00000
     37      -2.6680      1.00000
     38      -2.5224      1.00000
     39      -2.2236      1.00000
     40      -2.0971      1.00000
     41      -1.9876      1.00000
     42      -1.5025      1.00000
     43      -1.3469      1.00000
     44      -1.2623      1.00000
     45      -1.2520      1.00000
     46      -1.2136      1.00000
     47      -1.2005      1.00000
     48      -1.1763      1.00000
     49      -1.0159      1.00000
     50      -0.8551      1.00000
     51      -0.6174      1.00000
     52      -0.5446      1.00000
     53      -0.3967      1.00000
     54      -0.2101      1.00000
     55      -0.1822      1.00000
     56      -0.0994      1.00000
     57      -0.0384      1.00000
     58      -0.0250      1.00000
     59       0.0329      1.00000
     60       0.0709      1.00000
     61       0.2097      0.72808
     62       0.2314      0.49713
     63       0.2420      0.37949
     64       0.4088      0.00000
     65       0.4173      0.00000
     66       0.4997      0.00000
     67       0.5566      0.00000
     68       0.5589      0.00000
     69       0.5620      0.00000
     70       0.6243      0.00000
     71       1.1504      0.00000
     72       1.2304      0.00000
     73       1.3551      0.00000
     74       1.6469      0.00000
     75       2.7310      0.00000
     76       2.8849      0.00000
     77       2.9244      0.00000
     78       2.9596      0.00000
     79       2.9708      0.00000
     80       3.0057      0.00000
     81       4.5507      0.00000
     82       5.4575      0.00000
     83       5.8469      0.00000
     84       5.9734      0.00000
     85       6.0530      0.00000
     86       6.1322      0.00000
     87       6.2272      0.00000
     88       6.2960      0.00000
     89       6.4952      0.00000
     90       6.5879      0.00000
     91       6.9803      0.00000
     92       7.0640      0.00000
     93       7.8354      0.00000
     94       7.9888      0.00000
     95       8.6902      0.00000
     96       9.3472      0.00000
     97       9.6772      0.00000
     98       9.9721      0.00000
     99      10.0943      0.00000
    100      10.5253      0.00000
    101      10.7885      0.00000
    102      10.8947      0.00000
    103      11.0526      0.00000
    104      11.2432      0.00000
    105      11.3019      0.00000
    106      11.3143      0.00000
    107      11.3916      0.00000
    108      11.7118      0.00000
    109      11.8077      0.00000
    110      11.9895      0.00000
    111      12.1643      0.00000
    112      12.2440      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9775      1.00000
      2     -16.2558      1.00000
      3      -8.2255      1.00000
      4      -7.1920      1.00000
      5      -7.1420      1.00000
      6      -6.2155      1.00000
      7      -5.9203      1.00000
      8      -5.8120      1.00000
      9      -5.6654      1.00000
     10      -5.5363      1.00000
     11      -5.4516      1.00000
     12      -5.3379      1.00000
     13      -5.3012      1.00000
     14      -5.1606      1.00000
     15      -5.1033      1.00000
     16      -4.8609      1.00000
     17      -4.8370      1.00000
     18      -4.6193      1.00000
     19      -4.5471      1.00000
     20      -4.4471      1.00000
     21      -4.4213      1.00000
     22      -4.1113      1.00000
     23      -4.0766      1.00000
     24      -4.0144      1.00000
     25      -3.9778      1.00000
     26      -3.8996      1.00000
     27      -3.8534      1.00000
     28      -3.6268      1.00000
     29      -3.5444      1.00000
     30      -3.4204      1.00000
     31      -3.2803      1.00000
     32      -3.2129      1.00000
     33      -3.1792      1.00000
     34      -3.1190      1.00000
     35      -3.0278      1.00000
     36      -2.9451      1.00000
     37      -2.8879      1.00000
     38      -2.8542      1.00000
     39      -2.7843      1.00000
     40      -2.7521      1.00000
     41      -2.7250      1.00000
     42      -2.6223      1.00000
     43      -2.4940      1.00000
     44      -2.4378      1.00000
     45      -2.3616      1.00000
     46      -2.0688      1.00000
     47      -1.9951      1.00000
     48      -1.9834      1.00000
     49      -1.9069      1.00000
     50      -1.7098      1.00000
     51      -1.6780      1.00000
     52      -1.5790      1.00000
     53      -1.5669      1.00000
     54      -1.4653      1.00000
     55      -1.4210      1.00000
     56      -1.3003      1.00000
     57      -1.2812      1.00000
     58      -1.1549      1.00000
     59      -0.9844      1.00000
     60      -0.8461      1.00000
     61      -0.7450      1.00000
     62      -0.6646      1.00000
     63      -0.6024      1.00000
     64      -0.4303      1.00000
     65      -0.3122      1.00000
     66      -0.0529      1.00000
     67      -0.0220      1.00000
     68       0.1218      0.99901
     69       0.2078      0.74525
     70       0.2828      0.07216
     71       0.6706      0.00000
     72       1.6195      0.00000
     73       2.1725      0.00000
     74       2.2387      0.00000
     75       2.2773      0.00000
     76       3.0547      0.00000
     77       3.1396      0.00000
     78       4.4629      0.00000
     79       4.8080      0.00000
     80       4.9740      0.00000
     81       5.0153      0.00000
     82       5.7572      0.00000
     83       6.2886      0.00000
     84       7.0488      0.00000
     85       7.4156      0.00000
     86       7.5639      0.00000
     87       7.6260      0.00000
     88       7.6478      0.00000
     89       7.7097      0.00000
     90       8.1097      0.00000
     91       8.1537      0.00000
     92       8.1905      0.00000
     93       8.3398      0.00000
     94       8.8736      0.00000
     95       9.0859      0.00000
     96       9.5870      0.00000
     97       9.6466      0.00000
     98       9.6795      0.00000
     99       9.7599      0.00000
    100       9.9972      0.00000
    101      10.1099      0.00000
    102      10.1734      0.00000
    103      10.5554      0.00000
    104      10.7623      0.00000
    105      10.9514      0.00000
    106      11.1748      0.00000
    107      11.6223      0.00000
    108      11.6674      0.00000
    109      11.8998      0.00000
    110      12.2342      0.00000
    111      12.4826      0.00000
    112      12.6153      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9768      1.00000
      2     -16.2621      1.00000
      3      -8.2027      1.00000
      4      -7.1789      1.00000
      5      -7.1413      1.00000
      6      -6.1643      1.00000
      7      -5.9247      1.00000
      8      -5.8611      1.00000
      9      -5.5863      1.00000
     10      -5.4990      1.00000
     11      -5.4442      1.00000
     12      -5.3337      1.00000
     13      -5.3316      1.00000
     14      -5.1714      1.00000
     15      -5.1247      1.00000
     16      -4.8593      1.00000
     17      -4.8382      1.00000
     18      -4.6035      1.00000
     19      -4.5484      1.00000
     20      -4.4557      1.00000
     21      -4.4291      1.00000
     22      -4.1371      1.00000
     23      -4.0569      1.00000
     24      -4.0247      1.00000
     25      -3.9671      1.00000
     26      -3.9461      1.00000
     27      -3.8544      1.00000
     28      -3.6644      1.00000
     29      -3.5408      1.00000
     30      -3.4522      1.00000
     31      -3.2925      1.00000
     32      -3.2268      1.00000
     33      -3.2071      1.00000
     34      -3.1514      1.00000
     35      -3.0383      1.00000
     36      -2.8926      1.00000
     37      -2.8552      1.00000
     38      -2.8092      1.00000
     39      -2.7836      1.00000
     40      -2.7586      1.00000
     41      -2.7353      1.00000
     42      -2.6079      1.00000
     43      -2.5130      1.00000
     44      -2.4303      1.00000
     45      -2.3472      1.00000
     46      -2.0146      1.00000
     47      -1.9953      1.00000
     48      -1.9392      1.00000
     49      -1.8382      1.00000
     50      -1.7819      1.00000
     51      -1.6646      1.00000
     52      -1.5777      1.00000
     53      -1.5594      1.00000
     54      -1.4746      1.00000
     55      -1.4527      1.00000
     56      -1.3986      1.00000
     57      -1.2945      1.00000
     58      -1.1640      1.00000
     59      -1.1157      1.00000
     60      -0.7271      1.00000
     61      -0.7153      1.00000
     62      -0.6625      1.00000
     63      -0.6115      1.00000
     64      -0.4693      1.00000
     65      -0.2982      1.00000
     66      -0.0668      1.00000
     67      -0.0050      1.00000
     68       0.0998      0.99990
     69       0.1822      0.91709
     70       0.3025      0.02180
     71       0.6388      0.00000
     72       1.6494      0.00000
     73       2.2103      0.00000
     74       2.2597      0.00000
     75       2.2867      0.00000
     76       3.0962      0.00000
     77       3.1391      0.00000
     78       4.2628      0.00000
     79       4.7546      0.00000
     80       4.9060      0.00000
     81       5.0750      0.00000
     82       5.7931      0.00000
     83       6.4066      0.00000
     84       6.8642      0.00000
     85       7.4301      0.00000
     86       7.5934      0.00000
     87       7.6458      0.00000
     88       7.6852      0.00000
     89       7.7139      0.00000
     90       7.9994      0.00000
     91       8.1217      0.00000
     92       8.1993      0.00000
     93       8.4781      0.00000
     94       8.8052      0.00000
     95       9.1768      0.00000
     96       9.5494      0.00000
     97       9.6308      0.00000
     98       9.6674      0.00000
     99       9.7500      0.00000
    100       9.9912      0.00000
    101      10.0827      0.00000
    102      10.3346      0.00000
    103      10.5444      0.00000
    104      10.7762      0.00000
    105      11.0055      0.00000
    106      11.2976      0.00000
    107      11.5019      0.00000
    108      11.7782      0.00000
    109      11.9366      0.00000
    110      12.2764      0.00000
    111      12.5656      0.00000
    112      12.6560      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9772      1.00000
      2     -16.2585      1.00000
      3      -8.2184      1.00000
      4      -7.1766      1.00000
      5      -7.1482      1.00000
      6      -6.1736      1.00000
      7      -5.9073      1.00000
      8      -5.8726      1.00000
      9      -5.6470      1.00000
     10      -5.5214      1.00000
     11      -5.4317      1.00000
     12      -5.3335      1.00000
     13      -5.3010      1.00000
     14      -5.1495      1.00000
     15      -5.1114      1.00000
     16      -4.8604      1.00000
     17      -4.8371      1.00000
     18      -4.6201      1.00000
     19      -4.5502      1.00000
     20      -4.4600      1.00000
     21      -4.4162      1.00000
     22      -4.1071      1.00000
     23      -4.0848      1.00000
     24      -4.0216      1.00000
     25      -3.9779      1.00000
     26      -3.9231      1.00000
     27      -3.8572      1.00000
     28      -3.6240      1.00000
     29      -3.5411      1.00000
     30      -3.4349      1.00000
     31      -3.2909      1.00000
     32      -3.2134      1.00000
     33      -3.1903      1.00000
     34      -3.1373      1.00000
     35      -3.0263      1.00000
     36      -2.8871      1.00000
     37      -2.8728      1.00000
     38      -2.8469      1.00000
     39      -2.7911      1.00000
     40      -2.7668      1.00000
     41      -2.7425      1.00000
     42      -2.6083      1.00000
     43      -2.4937      1.00000
     44      -2.4486      1.00000
     45      -2.3538      1.00000
     46      -2.0753      1.00000
     47      -1.9935      1.00000
     48      -1.9785      1.00000
     49      -1.8508      1.00000
     50      -1.7022      1.00000
     51      -1.6470      1.00000
     52      -1.5978      1.00000
     53      -1.5640      1.00000
     54      -1.4649      1.00000
     55      -1.4306      1.00000
     56      -1.4025      1.00000
     57      -1.2888      1.00000
     58      -1.1655      1.00000
     59      -1.0941      1.00000
     60      -0.7630      1.00000
     61      -0.7096      1.00000
     62      -0.6536      1.00000
     63      -0.5996      1.00000
     64      -0.4471      1.00000
     65      -0.3456      1.00000
     66      -0.0461      1.00000
     67       0.0066      1.00000
     68       0.1183      0.99930
     69       0.2005      0.80702
     70       0.2855      0.06213
     71       0.6046      0.00000
     72       1.6857      0.00000
     73       2.1620      0.00000
     74       2.2264      0.00000
     75       2.2830      0.00000
     76       3.0791      0.00000
     77       3.1481      0.00000
     78       4.3927      0.00000
     79       4.6612      0.00000
     80       4.9140      0.00000
     81       5.1052      0.00000
     82       5.6551      0.00000
     83       6.3676      0.00000
     84       6.9669      0.00000
     85       7.4914      0.00000
     86       7.5366      0.00000
     87       7.5802      0.00000
     88       7.6365      0.00000
     89       7.7355      0.00000
     90       8.0768      0.00000
     91       8.1609      0.00000
     92       8.1950      0.00000
     93       8.5351      0.00000
     94       8.9186      0.00000
     95       9.1492      0.00000
     96       9.5209      0.00000
     97       9.6572      0.00000
     98       9.7927      0.00000
     99       9.8403      0.00000
    100      10.0087      0.00000
    101      10.0696      0.00000
    102      10.3737      0.00000
    103      10.5296      0.00000
    104      10.8063      0.00000
    105      11.1017      0.00000
    106      11.3208      0.00000
    107      11.5502      0.00000
    108      11.6428      0.00000
    109      11.7403      0.00000
    110      12.2394      0.00000
    111      12.5127      0.00000
    112      12.6164      0.00000
 Fermi energy:         0.2311655070

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9715      1.00000
      2     -16.2415      1.00000
      3      -9.0054      1.00000
      4      -8.1954      1.00000
      5      -7.3764      1.00000
      6      -6.8583      1.00000
      7      -6.3778      1.00000
      8      -6.3276      1.00000
      9      -6.3159      1.00000
     10      -6.2062      1.00000
     11      -6.1485      1.00000
     12      -6.1430      1.00000
     13      -6.0010      1.00000
     14      -5.7520      1.00000
     15      -5.7265      1.00000
     16      -5.6927      1.00000
     17      -5.6580      1.00000
     18      -5.5045      1.00000
     19      -5.4689      1.00000
     20      -5.3343      1.00000
     21      -4.2055      1.00000
     22      -3.9822      1.00000
     23      -3.9466      1.00000
     24      -3.7436      1.00000
     25      -3.7270      1.00000
     26      -3.6817      1.00000
     27      -3.5128      1.00000
     28      -3.3504      1.00000
     29      -3.3454      1.00000
     30      -3.1088      1.00000
     31      -3.0913      1.00000
     32      -3.0073      1.00000
     33      -3.0033      1.00000
     34      -2.9128      1.00000
     35      -2.6708      1.00000
     36      -2.6400      1.00000
     37      -2.6163      1.00000
     38      -2.4915      1.00000
     39      -2.1950      1.00000
     40      -2.0724      1.00000
     41      -1.9587      1.00000
     42      -1.4680      1.00000
     43      -1.2706      1.00000
     44      -1.2163      1.00000
     45      -1.1873      1.00000
     46      -1.1599      1.00000
     47      -1.1452      1.00000
     48      -1.1315      1.00000
     49      -0.9422      1.00000
     50      -0.8162      1.00000
     51      -0.5848      1.00000
     52      -0.5192      1.00000
     53      -0.3585      1.00000
     54      -0.1420      1.00000
     55      -0.1183      1.00000
     56      -0.0479      1.00000
     57       0.0095      1.00000
     58       0.0234      1.00000
     59       0.0938      0.99995
     60       0.1351      0.99671
     61       0.3573      0.00018
     62       0.3641      0.00008
     63       0.3742      0.00003
     64       0.4478      0.00000
     65       0.4520      0.00000
     66       0.5510      0.00000
     67       0.5970      0.00000
     68       0.6352      0.00000
     69       0.6413      0.00000
     70       0.6503      0.00000
     71       1.1665      0.00000
     72       1.2370      0.00000
     73       1.3637      0.00000
     74       1.6622      0.00000
     75       2.7668      0.00000
     76       2.9384      0.00000
     77       2.9618      0.00000
     78       2.9900      0.00000
     79       3.0089      0.00000
     80       3.0568      0.00000
     81       4.5573      0.00000
     82       5.4697      0.00000
     83       5.8570      0.00000
     84       5.9929      0.00000
     85       6.0823      0.00000
     86       6.1905      0.00000
     87       6.2607      0.00000
     88       6.3217      0.00000
     89       6.5292      0.00000
     90       6.6348      0.00000
     91       7.0255      0.00000
     92       7.1127      0.00000
     93       7.8643      0.00000
     94       8.0093      0.00000
     95       8.7217      0.00000
     96       9.3594      0.00000
     97       9.6896      0.00000
     98       9.9849      0.00000
     99      10.1132      0.00000
    100      10.5357      0.00000
    101      10.8092      0.00000
    102      10.9115      0.00000
    103      11.0650      0.00000
    104      11.2581      0.00000
    105      11.3114      0.00000
    106      11.3215      0.00000
    107      11.4055      0.00000
    108      11.7235      0.00000
    109      11.8174      0.00000
    110      12.0003      0.00000
    111      12.1791      0.00000
    112      12.2591      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9706      1.00000
      2     -16.2443      1.00000
      3      -8.2199      1.00000
      4      -7.1724      1.00000
      5      -7.1206      1.00000
      6      -6.2050      1.00000
      7      -5.9017      1.00000
      8      -5.7909      1.00000
      9      -5.6409      1.00000
     10      -5.4846      1.00000
     11      -5.3977      1.00000
     12      -5.2935      1.00000
     13      -5.2643      1.00000
     14      -5.1150      1.00000
     15      -5.0605      1.00000
     16      -4.7754      1.00000
     17      -4.7387      1.00000
     18      -4.5614      1.00000
     19      -4.5048      1.00000
     20      -4.4140      1.00000
     21      -4.3842      1.00000
     22      -4.0811      1.00000
     23      -4.0055      1.00000
     24      -3.9529      1.00000
     25      -3.9250      1.00000
     26      -3.8437      1.00000
     27      -3.7898      1.00000
     28      -3.5829      1.00000
     29      -3.4905      1.00000
     30      -3.3906      1.00000
     31      -3.2427      1.00000
     32      -3.1643      1.00000
     33      -3.1526      1.00000
     34      -3.0759      1.00000
     35      -3.0017      1.00000
     36      -2.9055      1.00000
     37      -2.8475      1.00000
     38      -2.8227      1.00000
     39      -2.7474      1.00000
     40      -2.7162      1.00000
     41      -2.6973      1.00000
     42      -2.5747      1.00000
     43      -2.4483      1.00000
     44      -2.3700      1.00000
     45      -2.2854      1.00000
     46      -2.0182      1.00000
     47      -1.9035      1.00000
     48      -1.8812      1.00000
     49      -1.8567      1.00000
     50      -1.6631      1.00000
     51      -1.6441      1.00000
     52      -1.5513      1.00000
     53      -1.5060      1.00000
     54      -1.4302      1.00000
     55      -1.3672      1.00000
     56      -1.2563      1.00000
     57      -1.2427      1.00000
     58      -1.0967      1.00000
     59      -0.9224      1.00000
     60      -0.7975      1.00000
     61      -0.6850      1.00000
     62      -0.6187      1.00000
     63      -0.5209      1.00000
     64      -0.3779      1.00000
     65      -0.2560      1.00000
     66      -0.0006      1.00000
     67       0.0367      1.00000
     68       0.1905      0.87500
     69       0.3284      0.00297
     70       0.3725      0.00003
     71       0.7180      0.00000
     72       1.6690      0.00000
     73       2.2244      0.00000
     74       2.3101      0.00000
     75       2.3383      0.00000
     76       3.0759      0.00000
     77       3.1756      0.00000
     78       4.4833      0.00000
     79       4.8298      0.00000
     80       5.0087      0.00000
     81       5.0439      0.00000
     82       5.7871      0.00000
     83       6.2979      0.00000
     84       7.0632      0.00000
     85       7.4273      0.00000
     86       7.5994      0.00000
     87       7.6540      0.00000
     88       7.6620      0.00000
     89       7.7316      0.00000
     90       8.1322      0.00000
     91       8.1776      0.00000
     92       8.2172      0.00000
     93       8.3655      0.00000
     94       8.9040      0.00000
     95       9.1038      0.00000
     96       9.6004      0.00000
     97       9.6697      0.00000
     98       9.6997      0.00000
     99       9.7819      0.00000
    100      10.0113      0.00000
    101      10.1270      0.00000
    102      10.1878      0.00000
    103      10.5667      0.00000
    104      10.7793      0.00000
    105      10.9777      0.00000
    106      11.2001      0.00000
    107      11.6361      0.00000
    108      11.6841      0.00000
    109      11.9187      0.00000
    110      12.2563      0.00000
    111      12.5046      0.00000
    112      12.6329      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9699      1.00000
      2     -16.2506      1.00000
      3      -8.1971      1.00000
      4      -7.1601      1.00000
      5      -7.1199      1.00000
      6      -6.1534      1.00000
      7      -5.9046      1.00000
      8      -5.8439      1.00000
      9      -5.5572      1.00000
     10      -5.4578      1.00000
     11      -5.3853      1.00000
     12      -5.2979      1.00000
     13      -5.2881      1.00000
     14      -5.1295      1.00000
     15      -5.0797      1.00000
     16      -4.7724      1.00000
     17      -4.7341      1.00000
     18      -4.5499      1.00000
     19      -4.5030      1.00000
     20      -4.4198      1.00000
     21      -4.3913      1.00000
     22      -4.1112      1.00000
     23      -3.9937      1.00000
     24      -3.9552      1.00000
     25      -3.9243      1.00000
     26      -3.8847      1.00000
     27      -3.7876      1.00000
     28      -3.6211      1.00000
     29      -3.4946      1.00000
     30      -3.4065      1.00000
     31      -3.2678      1.00000
     32      -3.1933      1.00000
     33      -3.1572      1.00000
     34      -3.0992      1.00000
     35      -3.0095      1.00000
     36      -2.8505      1.00000
     37      -2.8199      1.00000
     38      -2.7742      1.00000
     39      -2.7510      1.00000
     40      -2.7277      1.00000
     41      -2.7009      1.00000
     42      -2.5657      1.00000
     43      -2.4709      1.00000
     44      -2.3649      1.00000
     45      -2.2725      1.00000
     46      -1.9307      1.00000
     47      -1.8896      1.00000
     48      -1.8619      1.00000
     49      -1.8060      1.00000
     50      -1.7441      1.00000
     51      -1.6122      1.00000
     52      -1.5545      1.00000
     53      -1.5002      1.00000
     54      -1.4350      1.00000
     55      -1.4188      1.00000
     56      -1.3499      1.00000
     57      -1.2460      1.00000
     58      -1.1089      1.00000
     59      -1.0580      1.00000
     60      -0.6708      1.00000
     61      -0.6303      1.00000
     62      -0.6141      1.00000
     63      -0.5630      1.00000
     64      -0.4151      1.00000
     65      -0.2385      1.00000
     66      -0.0200      1.00000
     67       0.0570      1.00000
     68       0.1661      0.96711
     69       0.3024      0.02196
     70       0.3860      0.00001
     71       0.6979      0.00000
     72       1.6990      0.00000
     73       2.2643      0.00000
     74       2.3276      0.00000
     75       2.3437      0.00000
     76       3.1249      0.00000
     77       3.1665      0.00000
     78       4.2772      0.00000
     79       4.7802      0.00000
     80       4.9413      0.00000
     81       5.1058      0.00000
     82       5.8193      0.00000
     83       6.4186      0.00000
     84       6.8759      0.00000
     85       7.4418      0.00000
     86       7.6047      0.00000
     87       7.6839      0.00000
     88       7.7176      0.00000
     89       7.7364      0.00000
     90       8.0291      0.00000
     91       8.1446      0.00000
     92       8.2197      0.00000
     93       8.5028      0.00000
     94       8.8344      0.00000
     95       9.1967      0.00000
     96       9.5674      0.00000
     97       9.6557      0.00000
     98       9.6846      0.00000
     99       9.7706      0.00000
    100      10.0065      0.00000
    101      10.0998      0.00000
    102      10.3474      0.00000
    103      10.5551      0.00000
    104      10.7928      0.00000
    105      11.0279      0.00000
    106      11.3239      0.00000
    107      11.5228      0.00000
    108      11.7933      0.00000
    109      11.9531      0.00000
    110      12.2986      0.00000
    111      12.5874      0.00000
    112      12.6732      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9703      1.00000
      2     -16.2469      1.00000
      3      -8.2129      1.00000
      4      -7.1563      1.00000
      5      -7.1270      1.00000
      6      -6.1628      1.00000
      7      -5.8909      1.00000
      8      -5.8474      1.00000
      9      -5.6230      1.00000
     10      -5.4666      1.00000
     11      -5.3812      1.00000
     12      -5.2888      1.00000
     13      -5.2646      1.00000
     14      -5.1048      1.00000
     15      -5.0687      1.00000
     16      -4.7765      1.00000
     17      -4.7389      1.00000
     18      -4.5619      1.00000
     19      -4.5096      1.00000
     20      -4.4269      1.00000
     21      -4.3793      1.00000
     22      -4.0771      1.00000
     23      -4.0161      1.00000
     24      -3.9489      1.00000
     25      -3.9369      1.00000
     26      -3.8644      1.00000
     27      -3.7932      1.00000
     28      -3.5820      1.00000
     29      -3.4900      1.00000
     30      -3.3905      1.00000
     31      -3.2622      1.00000
     32      -3.1785      1.00000
     33      -3.1495      1.00000
     34      -3.0842      1.00000
     35      -3.0002      1.00000
     36      -2.8460      1.00000
     37      -2.8391      1.00000
     38      -2.8170      1.00000
     39      -2.7543      1.00000
     40      -2.7315      1.00000
     41      -2.7097      1.00000
     42      -2.5638      1.00000
     43      -2.4507      1.00000
     44      -2.3812      1.00000
     45      -2.2794      1.00000
     46      -2.0239      1.00000
     47      -1.9005      1.00000
     48      -1.8671      1.00000
     49      -1.8171      1.00000
     50      -1.6579      1.00000
     51      -1.6028      1.00000
     52      -1.5397      1.00000
     53      -1.5341      1.00000
     54      -1.4303      1.00000
     55      -1.3790      1.00000
     56      -1.3689      1.00000
     57      -1.2389      1.00000
     58      -1.1094      1.00000
     59      -1.0379      1.00000
     60      -0.7056      1.00000
     61      -0.6491      1.00000
     62      -0.5973      1.00000
     63      -0.5433      1.00000
     64      -0.3863      1.00000
     65      -0.2850      1.00000
     66       0.0049      1.00000
     67       0.0645      1.00000
     68       0.1856      0.90116
     69       0.3191      0.00642
     70       0.3766      0.00002
     71       0.6565      0.00000
     72       1.7357      0.00000
     73       2.2037      0.00000
     74       2.3073      0.00000
     75       2.3442      0.00000
     76       3.1051      0.00000
     77       3.1790      0.00000
     78       4.4109      0.00000
     79       4.6872      0.00000
     80       4.9426      0.00000
     81       5.1328      0.00000
     82       5.6878      0.00000
     83       6.3815      0.00000
     84       6.9793      0.00000
     85       7.5030      0.00000
     86       7.5495      0.00000
     87       7.6152      0.00000
     88       7.6679      0.00000
     89       7.7604      0.00000
     90       8.1058      0.00000
     91       8.1821      0.00000
     92       8.2184      0.00000
     93       8.5589      0.00000
     94       8.9498      0.00000
     95       9.1662      0.00000
     96       9.5378      0.00000
     97       9.6801      0.00000
     98       9.8178      0.00000
     99       9.8573      0.00000
    100      10.0285      0.00000
    101      10.0827      0.00000
    102      10.3858      0.00000
    103      10.5401      0.00000
    104      10.8228      0.00000
    105      11.1275      0.00000
    106      11.3434      0.00000
    107      11.5682      0.00000
    108      11.6589      0.00000
    109      11.7553      0.00000
    110      12.2625      0.00000
    111      12.5344      0.00000
    112      12.6390      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
 -6.626   0.004  -0.002  -0.007  -0.001  -6.724   0.003  -0.002
  0.004  -6.447   0.003  -0.003  -0.012   0.003  -6.551   0.003
 -0.002   0.003  -6.432   0.005  -0.002  -0.002   0.003  -6.537
 -0.007  -0.003   0.005  -6.449   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.624  -0.001  -0.012  -0.002
 -6.724   0.003  -0.002  -0.007  -0.001  -6.807   0.003  -0.002
  0.003  -6.551   0.003  -0.003  -0.012   0.003  -6.638   0.003
 -0.002   0.003  -6.537   0.004  -0.002  -0.002   0.003  -6.625
 -0.007  -0.003   0.004  -6.553   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.723  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.607   0.004   0.003  -0.006   0.001  -6.706   0.004   0.003
  0.004  -6.432   0.003  -0.001  -0.011   0.004  -6.536   0.003
  0.003   0.003  -6.410   0.005   0.001   0.003   0.003  -6.515
 -0.006  -0.001   0.005  -6.433   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.607   0.001  -0.011   0.001
 -6.706   0.004   0.003  -0.006   0.001  -6.789   0.004   0.003
  0.004  -6.536   0.003  -0.001  -0.011   0.004  -6.625   0.003
  0.003   0.003  -6.515   0.005   0.001   0.003   0.003  -6.604
 -0.006  -0.001   0.005  -6.537   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.707   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.537   0.007  -0.041  -0.190  -0.002  -1.704  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.628   0.075  -0.069  -0.197  -0.003  -2.690  -0.048   0.046   0.029   0.029  -0.011  -0.279  -0.005  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.032   0.029  -0.049  -2.938  -0.072   0.023   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.069   0.111   4.557   0.006   0.027   0.047  -0.071  -2.641  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.197  -0.032   0.006   2.549   0.002   0.017   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.704  -0.003   0.029   0.027   0.002   2.462   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.690  -0.049   0.047   0.017   0.002   2.638   0.032  -0.032   0.102  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.938  -0.071   0.021  -0.019   0.032   3.166   0.047  -0.015  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.046  -0.072  -2.641  -0.004   0.104  -0.032   0.047   2.604   0.002  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.029   0.023  -0.002  -1.712  -0.002   0.102  -0.015   0.002   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.005  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.019   0.144   0.027   0.056  -0.115  -0.012  -0.088  -0.016  -0.038   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.019   0.059   0.008   0.027   0.012  -0.013  -0.032  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.144   0.008   0.188   0.009   0.081  -0.096  -0.005  -0.109  -0.006  -0.054   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.027   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.006  -0.052  -0.004  -0.002  -0.001  -0.000   0.001   0.001  -0.000
  0.056   0.012   0.081   0.006   0.119  -0.038  -0.007  -0.049  -0.003  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.115  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.032  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.109  -0.006  -0.049   0.057   0.003   0.058   0.003   0.032  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.003   0.010   0.011   0.003   0.026   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.038  -0.008  -0.054  -0.004  -0.072   0.026   0.004   0.032   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.001  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.061         0.025
    CHARGE:  cpu time      0.4079: real time      0.4080
    FORLOC:  cpu time      0.0173: real time      0.0173
    FORNL :  cpu time      1.8937: real time      1.8939
    STRESS:  cpu time      3.1888: real time      3.1892
    FORCOR:  cpu time      0.0581: real time      0.0581
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1034: real time      0.1034
    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   289.56963   289.56963   289.56963
  Ewald   35308.50363 35297.17467-42088.10247   129.66427   106.40847    98.00234
  Hartree 37496.14611 37513.01634-36576.55890    77.41836    54.12681    47.24010
  E(xc)    -592.04663  -592.21033  -598.15992     0.17984     0.23013     0.20334
  Local  -75122.46913-75136.22232 76220.35883  -193.35907  -148.08188  -133.06972
  n-local    -3.44123    -2.06055    -3.89234     3.94830     1.37234     1.37541
  augment   629.25394   629.18562   673.00507    -2.48348    -1.36572    -1.46516
  Kinetic  1975.03797  1981.80328  2093.67055   -15.71050   -12.64924   -12.31848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.44571   -19.74365     9.89044    -0.34228     0.04091    -0.03218
  in kB     -57.02801   -57.90179    29.00549    -1.00380     0.11998    -0.09438
  external pressure =      -28.64 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
 -----------------------------------------------------------------------------------------------
   0.127E+00 0.369E-01 0.192E+04   -.140E+00 -.416E-01 -.192E+04   0.898E-02 0.165E-02 -.120E+01   -.106E-05 -.401E-05 -.429E-03
   -.723E-01 0.874E-01 0.192E+04   0.139E+00 -.853E-01 -.192E+04   -.551E-01 0.509E-03 -.109E+01   0.138E-05 -.177E-04 -.398E-03
   0.774E-01 -.874E-01 0.192E+04   -.390E-01 0.143E+00 -.192E+04   -.177E-01 -.407E-01 -.129E+01   -.115E-04 0.125E-04 -.382E-03
   -.120E-01 0.250E-01 0.192E+04   0.364E-01 -.188E-01 -.192E+04   -.376E-01 -.587E-02 -.207E+01   0.114E-04 0.102E-04 -.397E-03
   0.393E+00 0.247E+01 0.216E+03   -.400E+00 -.275E+01 -.215E+03   0.234E-01 0.234E+00 0.102E+01   0.134E-04 -.183E-04 -.702E-03
   0.559E+00 -.879E+00 0.216E+03   -.513E+00 0.862E+00 -.216E+03   -.610E-01 0.362E-01 0.106E+01   -.133E-04 -.337E-04 -.688E-03
   -.264E+01 -.225E+00 0.214E+03   0.294E+01 0.441E+00 -.214E+03   -.263E+00 -.256E+00 0.101E+01   -.121E-04 0.193E-04 -.662E-03
   0.345E+01 -.347E+00 0.215E+03   -.367E+01 0.491E+00 -.215E+03   0.160E+00 -.130E+00 0.100E+01   0.130E-04 0.352E-04 -.675E-03
   0.151E+02 0.136E+02 -.133E+04   -.151E+02 -.135E+02 0.134E+04   -.209E-01 -.614E-01 -.108E+01   -.319E-04 -.379E-04 -.508E-03
   -.128E+02 0.475E+01 -.145E+04   0.128E+02 -.485E+01 0.145E+04   0.696E-01 0.109E+00 0.346E+00   0.754E-05 -.228E-04 -.470E-03
   -.802E+01 -.184E+02 -.145E+04   0.797E+01 0.186E+02 0.145E+04   0.471E-01 -.130E+00 0.115E+01   -.531E-05 0.138E-05 -.463E-03
   0.594E+01 -.178E+01 -.146E+04   -.590E+01 0.176E+01 0.146E+04   -.324E-01 0.394E-01 0.771E+00   -.614E-05 -.139E-04 -.437E-03
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.236E+02 0.284E+02 -.670E+01   -.333E-04 -.366E-04 0.728E-04
   -.703E+02 -.162E+03 -.135E+04   0.526E+02 0.203E+03 0.136E+04   0.177E+02 -.410E+02 -.163E+02   0.182E-04 0.879E-04 0.269E-03
   -.876E+02 0.256E+02 -.217E+03   0.950E+02 -.288E+02 0.217E+03   -.744E+01 0.320E+01 -.115E+00   0.242E-04 -.569E-05 0.423E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.957E+01 0.235E+02   -.142E-13 0.000E+00 0.341E-12   0.336E+02 -.957E+01 -.235E+02   -.257E-04 -.243E-04 -.583E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004374     -0.003060     -1.025139
      4.15779      0.80017      8.00000         0.011198      0.002554     -0.941537
      2.77186      3.20067      8.00000         0.020710      0.015317     -1.058966
      5.54372      3.20067      8.00000        -0.013037      0.000346     -1.478165
      5.54372      1.60033     10.26321         0.016882     -0.045365      1.188456
      2.77186      1.60033     10.26321        -0.014330      0.018821      1.015956
      6.92965      4.00083     10.26321         0.045293     -0.039825      1.187051
      4.15779      4.00083     10.26321        -0.058548      0.014274      1.130778
      8.27110      4.77965     12.75474        -0.003040     -0.002909      0.004919
      5.50279      4.77355     12.66135        -0.007115      0.003096     -0.003312
      6.88443      2.37408     12.67963        -0.003263      0.016929     -0.007879
      4.11670      2.37676     12.66683         0.003689      0.020817     -0.003137
      8.24613      4.69328     14.77779         0.015022      0.015237      0.003274
      0.71473      0.90541     15.39373        -0.020093     -0.016176     -0.033296
      1.61607      0.50220     15.39817         0.011005     -0.000056      0.020998
 -----------------------------------------------------------------------------------
    total drift:                               -0.000733     -0.000007     -0.000350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73720347 eV

  energy  without entropy=      -84.71314885  energy(sigma->0) =      -84.72517616
 


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


    POTLOK:  cpu time      2.3280: real time      2.3284


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.360E-04   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3571: real time      0.3573
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2949: real time      0.2949
     LOOP+:  cpu time     49.2039: real time     49.2187


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




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


    POTLOK:  cpu time      0.0889: real time      0.0890
    SETDIJ:  cpu time      2.1651: real time      2.1655
     EDDAV:  cpu time      1.3089: real time      1.3092
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3006: real time      0.3007
    MIXING:  cpu time      0.0665: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time      3.9307: real time      3.9315

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2882395E-04  (-0.1576059E-03)
 number of electron     133.0000010 magnetization       1.1141592
 augmentation part       38.4825724 magnetization       0.5750841

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005106 electrons x Angstroem
 Tr[quadrupol]      -642.239559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.117660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88003E-03    rms(broyden)= 0.87377E-03
  rms(prec ) = 0.92778E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68728909
  Ewald energy   TEWEN  =     28518.15819558
  -Hartree energ DENC   =    -38433.14798705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69611285
  PAW double counting   =     11452.35836827   -11147.82338258
  entropy T*S    EENTRO =        -0.02405804
  eigenvalues    EBANDS =      -485.21772970
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73723221 eV

  energy without entropy =      -84.71317417  energy(sigma->0) =      -84.72520319


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




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


    POTLOK:  cpu time      0.1141: real time      0.1142
    SETDIJ:  cpu time      2.1653: real time      2.1660
     EDDAV:  cpu time      1.2902: real time      1.2911
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2687: real time      0.2687
    MIXING:  cpu time      0.0667: real time      0.0667
    --------------------------------------------
      LOOP:  cpu time      3.9056: real time      3.9074

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2606721E-05  (-0.3467772E-05)
 number of electron     133.0000010 magnetization       1.1141331
 augmentation part       38.4823833 magnetization       0.5753089

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005351 electrons x Angstroem
 Tr[quadrupol]      -642.241007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.123310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80994E-03    rms(broyden)= 0.80951E-03
  rms(prec ) = 0.97513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5001
  0.5001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69293900
  Ewald energy   TEWEN  =     28518.15819558
  -Hartree energ DENC   =    -38433.18334861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69612926
  PAW double counting   =     11452.43330620   -11147.89805407
  entropy T*S    EENTRO =        -0.02405581
  eigenvalues    EBANDS =      -485.18830571
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73723481 eV

  energy without entropy =      -84.71317900  energy(sigma->0) =      -84.72520691


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




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


    POTLOK:  cpu time      0.1032: real time      0.1033
    SETDIJ:  cpu time      2.1585: real time      2.1591
     EDDAV:  cpu time      1.3057: real time      1.3061
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2837: real time      0.2839
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      3.9320: real time      3.9332

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.3952227E-06  (-0.9001254E-06)
 number of electron     133.0000010 magnetization       1.1141261
 augmentation part       38.4824580 magnetization       0.5750552

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005045 electrons x Angstroem
 Tr[quadrupol]      -642.240745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.116245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78230E-03    rms(broyden)= 0.78218E-03
  rms(prec ) = 0.10884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5124
  0.7427  0.2821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68587452
  Ewald energy   TEWEN  =     28518.15819558
  -Hartree energ DENC   =    -38433.18644522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69641214
  PAW double counting   =     11452.44148724   -11147.90641953
  entropy T*S    EENTRO =        -0.02404719
  eigenvalues    EBANDS =      -485.17825210
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73723521 eV

  energy without entropy =      -84.71318802  energy(sigma->0) =      -84.72521161


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




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


    POTLOK:  cpu time      0.1125: real time      0.1125
    SETDIJ:  cpu time      2.1619: real time      2.1625
     EDDAV:  cpu time      1.3125: real time      1.3132
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3037: real time      0.3038
    MIXING:  cpu time      0.0686: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time      3.9597: real time      3.9613

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.6075352E-06  (-0.6485411E-06)
 number of electron     133.0000010 magnetization       1.1141392
 augmentation part       38.4824839 magnetization       0.5750177

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005335 electrons x Angstroem
 Tr[quadrupol]      -642.240998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.122932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55376E-03    rms(broyden)= 0.55373E-03
  rms(prec ) = 0.67346E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  1.1878  0.3750  0.1858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69256097
  Ewald energy   TEWEN  =     28518.15819558
  -Hartree energ DENC   =    -38433.18783759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69650757
  PAW double counting   =     11452.45954772   -11147.92458543
  entropy T*S    EENTRO =        -0.02406750
  eigenvalues    EBANDS =      -485.18351527
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73723460 eV

  energy without entropy =      -84.71316710  energy(sigma->0) =      -84.72520085


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




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


    POTLOK:  cpu time      0.1050: real time      0.1051
    SETDIJ:  cpu time      2.1496: real time      2.1504
     EDDAV:  cpu time      1.2026: real time      1.2032
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2619: real time      0.2619
    MIXING:  cpu time      0.0683: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      3.7880: real time      3.7896

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1619628E-06  (-0.8937379E-07)
 number of electron     133.0000010 magnetization       1.1141162
 augmentation part       38.4824330 magnetization       0.5752409

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005283 electrons x Angstroem
 Tr[quadrupol]      -642.241488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.121751 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34049E-03    rms(broyden)= 0.34049E-03
  rms(prec ) = 0.35473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  1.8946  0.7858  0.3100  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69137953
  Ewald energy   TEWEN  =     28518.15819558
  -Hartree energ DENC   =    -38433.20257135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69658268
  PAW double counting   =     11452.49196771   -11147.95709204
  entropy T*S    EENTRO =        -0.02404872
  eigenvalues    EBANDS =      -485.16760718
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73723444 eV

  energy without entropy =      -84.71318571  energy(sigma->0) =      -84.72521008


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




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


    POTLOK:  cpu time      0.0981: real time      0.0982
    SETDIJ:  cpu time      2.1328: real time      2.1332
     EDDAV:  cpu time      1.0425: real time      1.0441
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2740: real time      3.2762

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.8236384E-07  (-0.1896525E-07)
 number of electron     133.0000010 magnetization       1.1141162
 augmentation part       38.4824330 magnetization       0.5752409

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005324 electrons x Angstroem
 Tr[quadrupol]      -642.241876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.122678 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69230654
  Ewald energy   TEWEN  =     28518.15819558
  -Hartree energ DENC   =    -38433.21177837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69663020
  PAW double counting   =     11452.52423645   -11147.98946734
  entropy T*S    EENTRO =        -0.02405757
  eigenvalues    EBANDS =      -485.15925937
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73723452 eV

  energy without entropy =      -84.71317695  energy(sigma->0) =      -84.72520574


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




 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 -73.5564       2 -73.5740       3 -73.5791       4 -73.5883       5 -73.9496
       6 -73.7879       7 -73.9384       8 -73.9522       9 -74.4426      10 -73.4829
      11 -73.5061      12 -73.4486      13 -76.5482      14 -76.9635      15 -39.8210
 
 
 
 E-fermi :   0.2318     XC(G=0):  -5.8441     alpha+bet : -5.8273

 val. band max:        0.2102851892   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2320272438   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0217420546
 Fermi energy:         0.2317677513

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9857      1.00000
      2     -16.2512      1.00000
      3      -9.0202      1.00000
      4      -8.2046      1.00000
      5      -7.3833      1.00000
      6      -6.9029      1.00000
      7      -6.4462      1.00000
      8      -6.4080      1.00000
      9      -6.4017      1.00000
     10      -6.2368      1.00000
     11      -6.1797      1.00000
     12      -6.1752      1.00000
     13      -6.0231      1.00000
     14      -5.7728      1.00000
     15      -5.7443      1.00000
     16      -5.7249      1.00000
     17      -5.6767      1.00000
     18      -5.5605      1.00000
     19      -5.5233      1.00000
     20      -5.3706      1.00000
     21      -4.2222      1.00000
     22      -4.0047      1.00000
     23      -3.9683      1.00000
     24      -3.8055      1.00000
     25      -3.7868      1.00000
     26      -3.7464      1.00000
     27      -3.5979      1.00000
     28      -3.4663      1.00000
     29      -3.4638      1.00000
     30      -3.1546      1.00000
     31      -3.1423      1.00000
     32      -3.0360      1.00000
     33      -3.0310      1.00000
     34      -2.9537      1.00000
     35      -2.7329      1.00000
     36      -2.7081      1.00000
     37      -2.6675      1.00000
     38      -2.5220      1.00000
     39      -2.2231      1.00000
     40      -2.0966      1.00000
     41      -1.9871      1.00000
     42      -1.5020      1.00000
     43      -1.3462      1.00000
     44      -1.2617      1.00000
     45      -1.2514      1.00000
     46      -1.2130      1.00000
     47      -1.2000      1.00000
     48      -1.1758      1.00000
     49      -1.0151      1.00000
     50      -0.8546      1.00000
     51      -0.6169      1.00000
     52      -0.5440      1.00000
     53      -0.3963      1.00000
     54      -0.2095      1.00000
     55      -0.1817      1.00000
     56      -0.0988      1.00000
     57      -0.0378      1.00000
     58      -0.0245      1.00000
     59       0.0335      1.00000
     60       0.0715      1.00000
     61       0.2103      0.72828
     62       0.2320      0.49707
     63       0.2426      0.37955
     64       0.4094      0.00000
     65       0.4179      0.00000
     66       0.5004      0.00000
     67       0.5572      0.00000
     68       0.5595      0.00000
     69       0.5626      0.00000
     70       0.6248      0.00000
     71       1.1509      0.00000
     72       1.2310      0.00000
     73       1.3555      0.00000
     74       1.6474      0.00000
     75       2.7318      0.00000
     76       2.8855      0.00000
     77       2.9249      0.00000
     78       2.9601      0.00000
     79       2.9714      0.00000
     80       3.0063      0.00000
     81       4.5537      0.00000
     82       5.4618      0.00000
     83       5.8494      0.00000
     84       5.9737      0.00000
     85       6.0535      0.00000
     86       6.1328      0.00000
     87       6.2282      0.00000
     88       6.2966      0.00000
     89       6.5004      0.00000
     90       6.5893      0.00000
     91       6.9825      0.00000
     92       7.0647      0.00000
     93       7.8381      0.00000
     94       7.9905      0.00000
     95       8.6941      0.00000
     96       9.3475      0.00000
     97       9.6775      0.00000
     98       9.9719      0.00000
     99      10.0945      0.00000
    100      10.5248      0.00000
    101      10.7901      0.00000
    102      10.8958      0.00000
    103      11.0519      0.00000
    104      11.2441      0.00000
    105      11.3026      0.00000
    106      11.3146      0.00000
    107      11.3928      0.00000
    108      11.7119      0.00000
    109      11.8079      0.00000
    110      11.9897      0.00000
    111      12.1667      0.00000
    112      12.2461      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9848      1.00000
      2     -16.2540      1.00000
      3      -8.2288      1.00000
      4      -7.1916      1.00000
      5      -7.1415      1.00000
      6      -6.2172      1.00000
      7      -5.9201      1.00000
      8      -5.8121      1.00000
      9      -5.6666      1.00000
     10      -5.5358      1.00000
     11      -5.4513      1.00000
     12      -5.3374      1.00000
     13      -5.3008      1.00000
     14      -5.1601      1.00000
     15      -5.1032      1.00000
     16      -4.8604      1.00000
     17      -4.8364      1.00000
     18      -4.6189      1.00000
     19      -4.5465      1.00000
     20      -4.4465      1.00000
     21      -4.4208      1.00000
     22      -4.1107      1.00000
     23      -4.0761      1.00000
     24      -4.0138      1.00000
     25      -3.9773      1.00000
     26      -3.8991      1.00000
     27      -3.8529      1.00000
     28      -3.6262      1.00000
     29      -3.5437      1.00000
     30      -3.4197      1.00000
     31      -3.2797      1.00000
     32      -3.2124      1.00000
     33      -3.1785      1.00000
     34      -3.1186      1.00000
     35      -3.0272      1.00000
     36      -2.9446      1.00000
     37      -2.8873      1.00000
     38      -2.8537      1.00000
     39      -2.7838      1.00000
     40      -2.7516      1.00000
     41      -2.7245      1.00000
     42      -2.6218      1.00000
     43      -2.4934      1.00000
     44      -2.4373      1.00000
     45      -2.3611      1.00000
     46      -2.0683      1.00000
     47      -1.9946      1.00000
     48      -1.9828      1.00000
     49      -1.9062      1.00000
     50      -1.7093      1.00000
     51      -1.6775      1.00000
     52      -1.5784      1.00000
     53      -1.5664      1.00000
     54      -1.4648      1.00000
     55      -1.4204      1.00000
     56      -1.2997      1.00000
     57      -1.2807      1.00000
     58      -1.1542      1.00000
     59      -0.9838      1.00000
     60      -0.8455      1.00000
     61      -0.7443      1.00000
     62      -0.6641      1.00000
     63      -0.6018      1.00000
     64      -0.4300      1.00000
     65      -0.3117      1.00000
     66      -0.0523      1.00000
     67      -0.0214      1.00000
     68       0.1224      0.99901
     69       0.2085      0.74507
     70       0.2833      0.07234
     71       0.6714      0.00000
     72       1.6200      0.00000
     73       2.1731      0.00000
     74       2.2393      0.00000
     75       2.2778      0.00000
     76       3.0555      0.00000
     77       3.1401      0.00000
     78       4.4646      0.00000
     79       4.8106      0.00000
     80       4.9745      0.00000
     81       5.0180      0.00000
     82       5.7578      0.00000
     83       6.2881      0.00000
     84       7.0506      0.00000
     85       7.4176      0.00000
     86       7.5643      0.00000
     87       7.6269      0.00000
     88       7.6483      0.00000
     89       7.7118      0.00000
     90       8.1141      0.00000
     91       8.1547      0.00000
     92       8.1982      0.00000
     93       8.3419      0.00000
     94       8.8752      0.00000
     95       9.0870      0.00000
     96       9.5876      0.00000
     97       9.6503      0.00000
     98       9.6830      0.00000
     99       9.7618      0.00000
    100       9.9985      0.00000
    101      10.1125      0.00000
    102      10.1750      0.00000
    103      10.5557      0.00000
    104      10.7644      0.00000
    105      10.9578      0.00000
    106      11.1826      0.00000
    107      11.6239      0.00000
    108      11.6707      0.00000
    109      11.9036      0.00000
    110      12.2368      0.00000
    111      12.4840      0.00000
    112      12.6181      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9841      1.00000
      2     -16.2603      1.00000
      3      -8.2061      1.00000
      4      -7.1785      1.00000
      5      -7.1408      1.00000
      6      -6.1663      1.00000
      7      -5.9246      1.00000
      8      -5.8609      1.00000
      9      -5.5877      1.00000
     10      -5.4988      1.00000
     11      -5.4439      1.00000
     12      -5.3332      1.00000
     13      -5.3310      1.00000
     14      -5.1709      1.00000
     15      -5.1243      1.00000
     16      -4.8588      1.00000
     17      -4.8376      1.00000
     18      -4.6030      1.00000
     19      -4.5479      1.00000
     20      -4.4551      1.00000
     21      -4.4287      1.00000
     22      -4.1364      1.00000
     23      -4.0565      1.00000
     24      -4.0241      1.00000
     25      -3.9665      1.00000
     26      -3.9456      1.00000
     27      -3.8540      1.00000
     28      -3.6639      1.00000
     29      -3.5402      1.00000
     30      -3.4516      1.00000
     31      -3.2918      1.00000
     32      -3.2262      1.00000
     33      -3.2066      1.00000
     34      -3.1509      1.00000
     35      -3.0378      1.00000
     36      -2.8921      1.00000
     37      -2.8547      1.00000
     38      -2.8087      1.00000
     39      -2.7831      1.00000
     40      -2.7580      1.00000
     41      -2.7346      1.00000
     42      -2.6073      1.00000
     43      -2.5125      1.00000
     44      -2.4298      1.00000
     45      -2.3467      1.00000
     46      -2.0141      1.00000
     47      -1.9948      1.00000
     48      -1.9386      1.00000
     49      -1.8376      1.00000
     50      -1.7813      1.00000
     51      -1.6641      1.00000
     52      -1.5771      1.00000
     53      -1.5587      1.00000
     54      -1.4740      1.00000
     55      -1.4522      1.00000
     56      -1.3979      1.00000
     57      -1.2939      1.00000
     58      -1.1632      1.00000
     59      -1.1152      1.00000
     60      -0.7264      1.00000
     61      -0.7147      1.00000
     62      -0.6620      1.00000
     63      -0.6110      1.00000
     64      -0.4690      1.00000
     65      -0.2976      1.00000
     66      -0.0663      1.00000
     67      -0.0044      1.00000
     68       0.1004      0.99990
     69       0.1828      0.91713
     70       0.3031      0.02184
     71       0.6396      0.00000
     72       1.6499      0.00000
     73       2.2109      0.00000
     74       2.2604      0.00000
     75       2.2873      0.00000
     76       3.0969      0.00000
     77       3.1396      0.00000
     78       4.2656      0.00000
     79       4.7559      0.00000
     80       4.9067      0.00000
     81       5.0768      0.00000
     82       5.7937      0.00000
     83       6.4072      0.00000
     84       6.8647      0.00000
     85       7.4320      0.00000
     86       7.5942      0.00000
     87       7.6467      0.00000
     88       7.6859      0.00000
     89       7.7180      0.00000
     90       8.0083      0.00000
     91       8.1227      0.00000
     92       8.2004      0.00000
     93       8.4798      0.00000
     94       8.8070      0.00000
     95       9.1793      0.00000
     96       9.5526      0.00000
     97       9.6352      0.00000
     98       9.6685      0.00000
     99       9.7521      0.00000
    100       9.9934      0.00000
    101      10.0843      0.00000
    102      10.3358      0.00000
    103      10.5440      0.00000
    104      10.7778      0.00000
    105      11.0114      0.00000
    106      11.3070      0.00000
    107      11.5076      0.00000
    108      11.7795      0.00000
    109      11.9382      0.00000
    110      12.2788      0.00000
    111      12.5699      0.00000
    112      12.6585      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9845      1.00000
      2     -16.2567      1.00000
      3      -8.2217      1.00000
      4      -7.1762      1.00000
      5      -7.1477      1.00000
      6      -6.1756      1.00000
      7      -5.9072      1.00000
      8      -5.8721      1.00000
      9      -5.6483      1.00000
     10      -5.5210      1.00000
     11      -5.4314      1.00000
     12      -5.3330      1.00000
     13      -5.3008      1.00000
     14      -5.1490      1.00000
     15      -5.1113      1.00000
     16      -4.8599      1.00000
     17      -4.8365      1.00000
     18      -4.6196      1.00000
     19      -4.5497      1.00000
     20      -4.4594      1.00000
     21      -4.4158      1.00000
     22      -4.1066      1.00000
     23      -4.0842      1.00000
     24      -4.0210      1.00000
     25      -3.9772      1.00000
     26      -3.9226      1.00000
     27      -3.8567      1.00000
     28      -3.6237      1.00000
     29      -3.5407      1.00000
     30      -3.4342      1.00000
     31      -3.2903      1.00000
     32      -3.2129      1.00000
     33      -3.1896      1.00000
     34      -3.1368      1.00000
     35      -3.0258      1.00000
     36      -2.8866      1.00000
     37      -2.8722      1.00000
     38      -2.8463      1.00000
     39      -2.7906      1.00000
     40      -2.7663      1.00000
     41      -2.7418      1.00000
     42      -2.6079      1.00000
     43      -2.4931      1.00000
     44      -2.4480      1.00000
     45      -2.3532      1.00000
     46      -2.0747      1.00000
     47      -1.9929      1.00000
     48      -1.9779      1.00000
     49      -1.8503      1.00000
     50      -1.7017      1.00000
     51      -1.6465      1.00000
     52      -1.5972      1.00000
     53      -1.5634      1.00000
     54      -1.4644      1.00000
     55      -1.4300      1.00000
     56      -1.4020      1.00000
     57      -1.2882      1.00000
     58      -1.1648      1.00000
     59      -1.0936      1.00000
     60      -0.7624      1.00000
     61      -0.7091      1.00000
     62      -0.6531      1.00000
     63      -0.5991      1.00000
     64      -0.4466      1.00000
     65      -0.3451      1.00000
     66      -0.0455      1.00000
     67       0.0071      1.00000
     68       0.1188      0.99930
     69       0.2012      0.80662
     70       0.2861      0.06212
     71       0.6053      0.00000
     72       1.6862      0.00000
     73       2.1627      0.00000
     74       2.2270      0.00000
     75       2.2835      0.00000
     76       3.0799      0.00000
     77       3.1487      0.00000
     78       4.3965      0.00000
     79       4.6615      0.00000
     80       4.9151      0.00000
     81       5.1073      0.00000
     82       5.6555      0.00000
     83       6.3672      0.00000
     84       6.9684      0.00000
     85       7.4916      0.00000
     86       7.5385      0.00000
     87       7.5809      0.00000
     88       7.6375      0.00000
     89       7.7406      0.00000
     90       8.0857      0.00000
     91       8.1623      0.00000
     92       8.1956      0.00000
     93       8.5358      0.00000
     94       8.9208      0.00000
     95       9.1530      0.00000
     96       9.5217      0.00000
     97       9.6590      0.00000
     98       9.7985      0.00000
     99       9.8418      0.00000
    100      10.0106      0.00000
    101      10.0709      0.00000
    102      10.3745      0.00000
    103      10.5296      0.00000
    104      10.8081      0.00000
    105      11.1090      0.00000
    106      11.3276      0.00000
    107      11.5552      0.00000
    108      11.6453      0.00000
    109      11.7418      0.00000
    110      12.2422      0.00000
    111      12.5145      0.00000
    112      12.6207      0.00000
 Fermi energy:         0.2317677513

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9788      1.00000
      2     -16.2397      1.00000
      3      -9.0051      1.00000
      4      -8.1985      1.00000
      5      -7.3761      1.00000
      6      -6.8577      1.00000
      7      -6.3775      1.00000
      8      -6.3271      1.00000
      9      -6.3154      1.00000
     10      -6.2064      1.00000
     11      -6.1480      1.00000
     12      -6.1425      1.00000
     13      -6.0021      1.00000
     14      -5.7519      1.00000
     15      -5.7260      1.00000
     16      -5.6930      1.00000
     17      -5.6577      1.00000
     18      -5.5039      1.00000
     19      -5.4686      1.00000
     20      -5.3352      1.00000
     21      -4.2048      1.00000
     22      -3.9818      1.00000
     23      -3.9462      1.00000
     24      -3.7430      1.00000
     25      -3.7264      1.00000
     26      -3.6813      1.00000
     27      -3.5122      1.00000
     28      -3.3498      1.00000
     29      -3.3449      1.00000
     30      -3.1082      1.00000
     31      -3.0907      1.00000
     32      -3.0067      1.00000
     33      -3.0027      1.00000
     34      -2.9124      1.00000
     35      -2.6702      1.00000
     36      -2.6395      1.00000
     37      -2.6158      1.00000
     38      -2.4910      1.00000
     39      -2.1945      1.00000
     40      -2.0719      1.00000
     41      -1.9582      1.00000
     42      -1.4675      1.00000
     43      -1.2699      1.00000
     44      -1.2157      1.00000
     45      -1.1867      1.00000
     46      -1.1594      1.00000
     47      -1.1446      1.00000
     48      -1.1310      1.00000
     49      -0.9415      1.00000
     50      -0.8158      1.00000
     51      -0.5843      1.00000
     52      -0.5186      1.00000
     53      -0.3581      1.00000
     54      -0.1414      1.00000
     55      -0.1177      1.00000
     56      -0.0473      1.00000
     57       0.0100      1.00000
     58       0.0239      1.00000
     59       0.0943      0.99995
     60       0.1357      0.99672
     61       0.3579      0.00018
     62       0.3647      0.00008
     63       0.3748      0.00003
     64       0.4485      0.00000
     65       0.4526      0.00000
     66       0.5517      0.00000
     67       0.5975      0.00000
     68       0.6357      0.00000
     69       0.6419      0.00000
     70       0.6509      0.00000
     71       1.1670      0.00000
     72       1.2376      0.00000
     73       1.3642      0.00000
     74       1.6627      0.00000
     75       2.7675      0.00000
     76       2.9390      0.00000
     77       2.9624      0.00000
     78       2.9906      0.00000
     79       3.0094      0.00000
     80       3.0574      0.00000
     81       4.5597      0.00000
     82       5.4699      0.00000
     83       5.8584      0.00000
     84       5.9920      0.00000
     85       6.0827      0.00000
     86       6.1911      0.00000
     87       6.2595      0.00000
     88       6.3220      0.00000
     89       6.5207      0.00000
     90       6.6340      0.00000
     91       7.0242      0.00000
     92       7.1129      0.00000
     93       7.8619      0.00000
     94       8.0076      0.00000
     95       8.7162      0.00000
     96       9.3584      0.00000
     97       9.6899      0.00000
     98       9.9834      0.00000
     99      10.1129      0.00000
    100      10.5348      0.00000
    101      10.8077      0.00000
    102      10.9098      0.00000
    103      11.0634      0.00000
    104      11.2579      0.00000
    105      11.3119      0.00000
    106      11.3216      0.00000
    107      11.4021      0.00000
    108      11.7198      0.00000
    109      11.8133      0.00000
    110      11.9933      0.00000
    111      12.1762      0.00000
    112      12.2493      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9779      1.00000
      2     -16.2425      1.00000
      3      -8.2233      1.00000
      4      -7.1719      1.00000
      5      -7.1201      1.00000
      6      -6.2067      1.00000
      7      -5.9015      1.00000
      8      -5.7910      1.00000
      9      -5.6422      1.00000
     10      -5.4841      1.00000
     11      -5.3973      1.00000
     12      -5.2930      1.00000
     13      -5.2640      1.00000
     14      -5.1145      1.00000
     15      -5.0604      1.00000
     16      -4.7749      1.00000
     17      -4.7381      1.00000
     18      -4.5610      1.00000
     19      -4.5043      1.00000
     20      -4.4134      1.00000
     21      -4.3837      1.00000
     22      -4.0805      1.00000
     23      -4.0050      1.00000
     24      -3.9523      1.00000
     25      -3.9245      1.00000
     26      -3.8432      1.00000
     27      -3.7894      1.00000
     28      -3.5823      1.00000
     29      -3.4898      1.00000
     30      -3.3901      1.00000
     31      -3.2421      1.00000
     32      -3.1637      1.00000
     33      -3.1520      1.00000
     34      -3.0755      1.00000
     35      -3.0011      1.00000
     36      -2.9051      1.00000
     37      -2.8469      1.00000
     38      -2.8223      1.00000
     39      -2.7470      1.00000
     40      -2.7157      1.00000
     41      -2.6968      1.00000
     42      -2.5742      1.00000
     43      -2.4478      1.00000
     44      -2.3695      1.00000
     45      -2.2848      1.00000
     46      -2.0177      1.00000
     47      -1.9029      1.00000
     48      -1.8806      1.00000
     49      -1.8561      1.00000
     50      -1.6626      1.00000
     51      -1.6436      1.00000
     52      -1.5507      1.00000
     53      -1.5055      1.00000
     54      -1.4297      1.00000
     55      -1.3666      1.00000
     56      -1.2558      1.00000
     57      -1.2421      1.00000
     58      -1.0960      1.00000
     59      -0.9218      1.00000
     60      -0.7969      1.00000
     61      -0.6844      1.00000
     62      -0.6182      1.00000
     63      -0.5204      1.00000
     64      -0.3776      1.00000
     65      -0.2555      1.00000
     66      -0.0001      1.00000
     67       0.0373      1.00000
     68       0.1911      0.87493
     69       0.3291      0.00296
     70       0.3731      0.00003
     71       0.7187      0.00000
     72       1.6694      0.00000
     73       2.2250      0.00000
     74       2.3107      0.00000
     75       2.3389      0.00000
     76       3.0766      0.00000
     77       3.1762      0.00000
     78       4.4851      0.00000
     79       4.8326      0.00000
     80       5.0091      0.00000
     81       5.0463      0.00000
     82       5.7876      0.00000
     83       6.2964      0.00000
     84       7.0582      0.00000
     85       7.4279      0.00000
     86       7.5994      0.00000
     87       7.6504      0.00000
     88       7.6608      0.00000
     89       7.7258      0.00000
     90       8.1274      0.00000
     91       8.1776      0.00000
     92       8.2092      0.00000
     93       8.3641      0.00000
     94       8.9025      0.00000
     95       9.1024      0.00000
     96       9.5979      0.00000
     97       9.6634      0.00000
     98       9.6956      0.00000
     99       9.7802      0.00000
    100      10.0091      0.00000
    101      10.1241      0.00000
    102      10.1846      0.00000
    103      10.5668      0.00000
    104      10.7795      0.00000
    105      10.9629      0.00000
    106      11.1878      0.00000
    107      11.6362      0.00000
    108      11.6831      0.00000
    109      11.9151      0.00000
    110      12.2531      0.00000
    111      12.5015      0.00000
    112      12.6289      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9772      1.00000
      2     -16.2488      1.00000
      3      -8.2005      1.00000
      4      -7.1597      1.00000
      5      -7.1194      1.00000
      6      -6.1554      1.00000
      7      -5.9045      1.00000
      8      -5.8437      1.00000
      9      -5.5588      1.00000
     10      -5.4574      1.00000
     11      -5.3848      1.00000
     12      -5.2974      1.00000
     13      -5.2876      1.00000
     14      -5.1289      1.00000
     15      -5.0794      1.00000
     16      -4.7719      1.00000
     17      -4.7335      1.00000
     18      -4.5494      1.00000
     19      -4.5025      1.00000
     20      -4.4192      1.00000
     21      -4.3908      1.00000
     22      -4.1106      1.00000
     23      -3.9932      1.00000
     24      -3.9546      1.00000
     25      -3.9237      1.00000
     26      -3.8842      1.00000
     27      -3.7872      1.00000
     28      -3.6206      1.00000
     29      -3.4940      1.00000
     30      -3.4059      1.00000
     31      -3.2671      1.00000
     32      -3.1928      1.00000
     33      -3.1567      1.00000
     34      -3.0987      1.00000
     35      -3.0090      1.00000
     36      -2.8500      1.00000
     37      -2.8194      1.00000
     38      -2.7737      1.00000
     39      -2.7505      1.00000
     40      -2.7272      1.00000
     41      -2.7002      1.00000
     42      -2.5651      1.00000
     43      -2.4703      1.00000
     44      -2.3644      1.00000
     45      -2.2720      1.00000
     46      -1.9302      1.00000
     47      -1.8890      1.00000
     48      -1.8614      1.00000
     49      -1.8055      1.00000
     50      -1.7435      1.00000
     51      -1.6117      1.00000
     52      -1.5539      1.00000
     53      -1.4996      1.00000
     54      -1.4345      1.00000
     55      -1.4183      1.00000
     56      -1.3493      1.00000
     57      -1.2454      1.00000
     58      -1.1081      1.00000
     59      -1.0575      1.00000
     60      -0.6702      1.00000
     61      -0.6297      1.00000
     62      -0.6136      1.00000
     63      -0.5625      1.00000
     64      -0.4147      1.00000
     65      -0.2379      1.00000
     66      -0.0194      1.00000
     67       0.0576      1.00000
     68       0.1667      0.96713
     69       0.3030      0.02197
     70       0.3865      0.00001
     71       0.6986      0.00000
     72       1.6994      0.00000
     73       2.2650      0.00000
     74       2.3282      0.00000
     75       2.3443      0.00000
     76       3.1256      0.00000
     77       3.1670      0.00000
     78       4.2801      0.00000
     79       4.7815      0.00000
     80       4.9420      0.00000
     81       5.1075      0.00000
     82       5.8198      0.00000
     83       6.4184      0.00000
     84       6.8720      0.00000
     85       7.4428      0.00000
     86       7.6036      0.00000
     87       7.6831      0.00000
     88       7.7166      0.00000
     89       7.7267      0.00000
     90       8.0181      0.00000
     91       8.1445      0.00000
     92       8.2195      0.00000
     93       8.5023      0.00000
     94       8.8326      0.00000
     95       9.1946      0.00000
     96       9.5628      0.00000
     97       9.6494      0.00000
     98       9.6838      0.00000
     99       9.7676      0.00000
    100      10.0030      0.00000
    101      10.0967      0.00000
    102      10.3439      0.00000
    103      10.5513      0.00000
    104      10.7927      0.00000
    105      11.0180      0.00000
    106      11.3140      0.00000
    107      11.5190      0.00000
    108      11.7925      0.00000
    109      11.9511      0.00000
    110      12.2951      0.00000
    111      12.5792      0.00000
    112      12.6702      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9776      1.00000
      2     -16.2452      1.00000
      3      -8.2163      1.00000
      4      -7.1559      1.00000
      5      -7.1265      1.00000
      6      -6.1648      1.00000
      7      -5.8908      1.00000
      8      -5.8470      1.00000
      9      -5.6244      1.00000
     10      -5.4662      1.00000
     11      -5.3809      1.00000
     12      -5.2883      1.00000
     13      -5.2643      1.00000
     14      -5.1043      1.00000
     15      -5.0685      1.00000
     16      -4.7760      1.00000
     17      -4.7383      1.00000
     18      -4.5614      1.00000
     19      -4.5091      1.00000
     20      -4.4262      1.00000
     21      -4.3788      1.00000
     22      -4.0766      1.00000
     23      -4.0155      1.00000
     24      -3.9483      1.00000
     25      -3.9362      1.00000
     26      -3.8639      1.00000
     27      -3.7928      1.00000
     28      -3.5817      1.00000
     29      -3.4894      1.00000
     30      -3.3898      1.00000
     31      -3.2616      1.00000
     32      -3.1780      1.00000
     33      -3.1489      1.00000
     34      -3.0838      1.00000
     35      -2.9996      1.00000
     36      -2.8454      1.00000
     37      -2.8385      1.00000
     38      -2.8165      1.00000
     39      -2.7538      1.00000
     40      -2.7310      1.00000
     41      -2.7090      1.00000
     42      -2.5633      1.00000
     43      -2.4501      1.00000
     44      -2.3806      1.00000
     45      -2.2788      1.00000
     46      -2.0233      1.00000
     47      -1.8999      1.00000
     48      -1.8665      1.00000
     49      -1.8167      1.00000
     50      -1.6573      1.00000
     51      -1.6023      1.00000
     52      -1.5391      1.00000
     53      -1.5335      1.00000
     54      -1.4297      1.00000
     55      -1.3784      1.00000
     56      -1.3684      1.00000
     57      -1.2383      1.00000
     58      -1.1087      1.00000
     59      -1.0374      1.00000
     60      -0.7050      1.00000
     61      -0.6486      1.00000
     62      -0.5967      1.00000
     63      -0.5427      1.00000
     64      -0.3858      1.00000
     65      -0.2844      1.00000
     66       0.0054      1.00000
     67       0.0651      1.00000
     68       0.1862      0.90137
     69       0.3198      0.00641
     70       0.3772      0.00002
     71       0.6572      0.00000
     72       1.7362      0.00000
     73       2.2043      0.00000
     74       2.3079      0.00000
     75       2.3448      0.00000
     76       3.1059      0.00000
     77       3.1796      0.00000
     78       4.4147      0.00000
     79       4.6874      0.00000
     80       4.9438      0.00000
     81       5.1348      0.00000
     82       5.6881      0.00000
     83       6.3801      0.00000
     84       6.9760      0.00000
     85       7.5020      0.00000
     86       7.5497      0.00000
     87       7.6148      0.00000
     88       7.6669      0.00000
     89       7.7502      0.00000
     90       8.0953      0.00000
     91       8.1816      0.00000
     92       8.2185      0.00000
     93       8.5592      0.00000
     94       8.9473      0.00000
     95       9.1624      0.00000
     96       9.5370      0.00000
     97       9.6767      0.00000
     98       9.8095      0.00000
     99       9.8555      0.00000
    100      10.0266      0.00000
    101      10.0797      0.00000
    102      10.3788      0.00000
    103      10.5397      0.00000
    104      10.8226      0.00000
    105      11.1161      0.00000
    106      11.3338      0.00000
    107      11.5656      0.00000
    108      11.6580      0.00000
    109      11.7534      0.00000
    110      12.2597      0.00000
    111      12.5305      0.00000
    112      12.6306      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
 -6.625   0.004  -0.002  -0.007  -0.001  -6.724   0.003  -0.002
  0.004  -6.446   0.003  -0.003  -0.012   0.003  -6.550   0.003
 -0.002   0.003  -6.432   0.005  -0.002  -0.002   0.003  -6.536
 -0.007  -0.003   0.005  -6.449   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.624  -0.001  -0.012  -0.002
 -6.724   0.003  -0.002  -0.007  -0.001  -6.807   0.003  -0.002
  0.003  -6.550   0.003  -0.003  -0.012   0.003  -6.638   0.003
 -0.002   0.003  -6.536   0.004  -0.002  -0.002   0.003  -6.625
 -0.007  -0.003   0.004  -6.553   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.723  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.606   0.004   0.003  -0.006   0.001  -6.706   0.004   0.003
  0.004  -6.432   0.003  -0.001  -0.011   0.004  -6.536   0.003
  0.003   0.003  -6.410   0.005   0.001   0.003   0.003  -6.515
 -0.006  -0.001   0.005  -6.432   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.607   0.001  -0.011   0.001
 -6.706   0.004   0.003  -0.006   0.001  -6.789   0.004   0.003
  0.004  -6.536   0.003  -0.001  -0.011   0.004  -6.624   0.003
  0.003   0.003  -6.515   0.005   0.001   0.003   0.003  -6.604
 -0.006  -0.001   0.005  -6.537   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.707   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.538   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.628   0.075  -0.069  -0.197  -0.003  -2.690  -0.048   0.046   0.029   0.029  -0.011  -0.279  -0.005  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.032   0.029  -0.049  -2.939  -0.072   0.023   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.069   0.111   4.557   0.006   0.027   0.046  -0.071  -2.641  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.197  -0.032   0.006   2.549   0.002   0.017   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.705  -0.003   0.029   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.690  -0.049   0.046   0.017   0.002   2.638   0.032  -0.032   0.102  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.939  -0.071   0.021  -0.019   0.032   3.167   0.047  -0.015  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.046  -0.072  -2.641  -0.004   0.104  -0.032   0.047   2.604   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.029   0.023  -0.002  -1.712  -0.002   0.102  -0.015   0.001   2.468   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.005  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.019   0.144   0.027   0.056  -0.115  -0.012  -0.088  -0.016  -0.038   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.019   0.059   0.008   0.027   0.012  -0.013  -0.032  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.144   0.008   0.188   0.009   0.081  -0.096  -0.005  -0.109  -0.006  -0.054   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.027   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.006  -0.052  -0.004  -0.002  -0.001  -0.000   0.001   0.001  -0.000
  0.056   0.012   0.081   0.006   0.119  -0.038  -0.007  -0.049  -0.003  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.115  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.032  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.109  -0.006  -0.049   0.057   0.003   0.058   0.003   0.032  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.003   0.010   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.038  -0.008  -0.054  -0.004  -0.072   0.026   0.004   0.032   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.001  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.062         0.013
    CHARGE:  cpu time      0.4252: real time      0.4257
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      1.8976: real time      1.8988
    STRESS:  cpu time      3.1933: real time      3.1938
    FORCOR:  cpu time      0.0596: real time      0.0596
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0861: real time      0.0861
    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   289.56963   289.56963   289.56963
  Ewald   35308.96654 35297.71390-42088.53774   129.75055   106.48208    98.08375
  Hartree 37496.68127 37513.57967-36577.04493    77.42449    54.15547    47.24872
  E(xc)    -592.04821  -592.21190  -598.16186     0.18023     0.23029     0.20378
  Local  -75123.47330-75137.32275 76221.28333  -193.43349  -148.18195  -133.14307
  n-local    -3.44298    -2.06560    -3.89138     3.94371     1.36958     1.37259
  augment   629.25435   629.18677   673.00412    -2.48382    -1.36505    -1.46598
  Kinetic  1975.04561  1981.81546  2093.67670   -15.71442   -12.64359   -12.32795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.44708   -19.73480     9.89786    -0.33275     0.04682    -0.02817
  in kB     -57.03203   -57.87582    29.02725    -0.97583     0.13731    -0.08263
  external pressure =      -28.63 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.366E-01 0.192E+04   -.140E+00 -.415E-01 -.192E+04   0.900E-02 0.164E-02 -.120E+01   0.431E-03 0.158E-03 0.213E-03
   -.720E-01 0.869E-01 0.192E+04   0.139E+00 -.852E-01 -.192E+04   -.551E-01 0.479E-03 -.109E+01   -.423E-03 0.361E-03 0.209E-03
   0.772E-01 -.869E-01 0.192E+04   -.390E-01 0.143E+00 -.192E+04   -.177E-01 -.406E-01 -.129E+01   0.179E-03 -.508E-03 0.183E-03
   -.117E-01 0.252E-01 0.192E+04   0.364E-01 -.190E-01 -.192E+04   -.376E-01 -.591E-02 -.207E+01   -.184E-03 -.176E-04 -.534E-03
   0.398E+00 0.248E+01 0.216E+03   -.404E+00 -.276E+01 -.215E+03   0.233E-01 0.234E+00 0.102E+01   -.145E-03 -.512E-03 -.350E-03
   0.554E+00 -.873E+00 0.216E+03   -.507E+00 0.856E+00 -.216E+03   -.610E-01 0.363E-01 0.106E+01   0.147E-03 -.151E-03 -.523E-03
   -.264E+01 -.239E+00 0.214E+03   0.295E+01 0.455E+00 -.214E+03   -.263E+00 -.256E+00 0.100E+01   0.291E-03 0.429E-03 -.471E-03
   0.346E+01 -.356E+00 0.215E+03   -.368E+01 0.500E+00 -.215E+03   0.160E+00 -.130E+00 0.100E+01   -.296E-03 0.259E-03 -.507E-03
   0.151E+02 0.135E+02 -.133E+04   -.151E+02 -.135E+02 0.134E+04   -.214E-01 -.593E-01 -.108E+01   -.132E-03 0.751E-03 -.308E-02
   -.129E+02 0.468E+01 -.145E+04   0.128E+02 -.478E+01 0.145E+04   0.704E-01 0.111E+00 0.345E+00   0.164E-03 0.128E-02 -.222E-02
   -.803E+01 -.184E+02 -.145E+04   0.798E+01 0.185E+02 0.145E+04   0.473E-01 -.132E+00 0.115E+01   0.502E-03 -.952E-03 -.204E-02
   0.595E+01 -.169E+01 -.146E+04   -.592E+01 0.167E+01 0.146E+04   -.334E-01 0.369E-01 0.771E+00   -.573E-03 -.115E-02 -.217E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.236E+02 0.284E+02 -.669E+01   -.740E-04 0.608E-03 -.118E-02
   -.704E+02 -.162E+03 -.135E+04   0.527E+02 0.203E+03 0.136E+04   0.177E+02 -.410E+02 -.163E+02   -.334E-03 0.816E-03 0.848E-03
   -.876E+02 0.256E+02 -.217E+03   0.950E+02 -.287E+02 0.217E+03   -.744E+01 0.319E+01 -.119E+00   0.121E-03 -.305E-04 0.117E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.957E+01 0.235E+02   -.426E-13 0.711E-14 0.284E-12   0.336E+02 -.957E+01 -.235E+02   -.327E-03 0.134E-02 -.115E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004382     -0.003067     -1.025133
      4.15779      0.80017      8.00000         0.011224      0.002537     -0.941559
      2.77186      3.20067      8.00000         0.020718      0.015261     -1.058945
      5.54372      3.20067      8.00000        -0.013018      0.000303     -1.478041
      5.54372      1.60033     10.26321         0.016807     -0.045503      1.188459
      2.77186      1.60033     10.26321        -0.014225      0.018793      1.015983
      6.92965      4.00083     10.26321         0.045380     -0.039628      1.186876
      4.15779      4.00083     10.26321        -0.058658      0.014405      1.130473
      8.27107      4.77963     12.75479        -0.003140     -0.001098      0.002910
      5.50272      4.77358     12.66131        -0.006299      0.004657     -0.003001
      6.88440      2.37424     12.67955        -0.003062      0.015503     -0.007733
      4.11674      2.37696     12.66680         0.002979      0.018574     -0.003110
      8.24627      4.69343     14.77782         0.008525      0.006749     -0.000492
      0.71454      0.90525     15.39341        -0.006038     -0.010622     -0.026878
      1.61618      0.50220     15.39837         0.003189      0.003137      0.020192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000937      0.000107     -0.000916


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73723452 eV

  energy  without entropy=      -84.71317695  energy(sigma->0) =      -84.72520574
 d Force = 0.3110216E-04[ 0.262E-04, 0.360E-04]  d Energy = 0.3104573E-04 0.564E-07
 d Force =-0.5668777E+00[-0.567E+00,-0.567E+00]  d Ewald  =-0.5668776E+00-0.148E-07
 


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


    POTLOK:  cpu time      2.3257: real time      2.3264


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.210E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6867
 eigenvalue spectrum of G is  1.6867


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


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2818: real time      0.2819
    FEWALD:  cpu time      0.0086: real time      0.0086
    ORTHCH:  cpu time      0.2916: real time      0.2917
     LOOP+:  cpu time     33.7729: real time     33.7873


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




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


    POTLOK:  cpu time      0.0901: real time      0.0901
    SETDIJ:  cpu time      2.1842: real time      2.1849
     EDDAV:  cpu time      1.3214: real time      1.3225
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2722: real time      0.2729
    MIXING:  cpu time      0.0667: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      3.9353: real time      3.9380

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3103722E-04  (-0.3791321E-03)
 number of electron     133.0000010 magnetization       1.1141259
 augmentation part       38.4827700 magnetization       0.5750874

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005340 electrons x Angstroem
 Tr[quadrupol]      -642.263945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.123055 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12641E-02    rms(broyden)= 0.12565E-02
  rms(prec ) = 0.13045E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69268354
  Ewald energy   TEWEN  =     28519.23870959
  -Hartree energ DENC   =    -38434.26183563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69863745
  PAW double counting   =     11452.53075153   -11147.99604880
  entropy T*S    EENTRO =        -0.02405912
  eigenvalues    EBANDS =      -485.19206338
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73726548 eV

  energy without entropy =      -84.71320636  energy(sigma->0) =      -84.72523592


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




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


    POTLOK:  cpu time      0.0997: real time      0.0999
    SETDIJ:  cpu time      2.1949: real time      2.1967
     EDDAV:  cpu time      1.3184: real time      1.3203
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3296: real time      0.3299
    MIXING:  cpu time      0.0669: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      4.0102: real time      4.0145

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.6070703E-05  (-0.7633439E-05)
 number of electron     133.0000010 magnetization       1.1140930
 augmentation part       38.4826210 magnetization       0.5753187

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005613 electrons x Angstroem
 Tr[quadrupol]      -642.265589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.129337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99989E-03    rms(broyden)= 0.99948E-03
  rms(prec ) = 0.11643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5893
  0.5893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69896490
  Ewald energy   TEWEN  =     28519.23870959
  -Hartree energ DENC   =    -38434.30739196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69904918
  PAW double counting   =     11452.65298504   -11148.11818833
  entropy T*S    EENTRO =        -0.02406064
  eigenvalues    EBANDS =      -485.15329869
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727155 eV

  energy without entropy =      -84.71321091  energy(sigma->0) =      -84.72524123


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




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


    POTLOK:  cpu time      0.1114: real time      0.1116
    SETDIJ:  cpu time      2.1984: real time      2.2008
     EDDAV:  cpu time      1.3210: real time      1.3218
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2737: real time      0.2738
    MIXING:  cpu time      0.0678: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time      3.9729: real time      3.9763

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1142042E-05  (-0.1504345E-05)
 number of electron     133.0000010 magnetization       1.1140862
 augmentation part       38.4826830 magnetization       0.5750328

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005233 electrons x Angstroem
 Tr[quadrupol]      -642.265456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.120568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10843E-02    rms(broyden)= 0.10842E-02
  rms(prec ) = 0.15452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5910
  0.8765  0.3055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69019740
  Ewald energy   TEWEN  =     28519.23870959
  -Hartree energ DENC   =    -38434.31551347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69940046
  PAW double counting   =     11452.69011470   -11148.15558304
  entropy T*S    EENTRO =        -0.02404502
  eigenvalues    EBANDS =      -485.13651267
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727269 eV

  energy without entropy =      -84.71322767  energy(sigma->0) =      -84.72525018


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




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


    POTLOK:  cpu time      0.1022: real time      0.1023
    SETDIJ:  cpu time      2.2126: real time      2.2135
     EDDAV:  cpu time      1.2944: real time      1.2948
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2722: real time      0.2723
    MIXING:  cpu time      0.0691: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time      3.9512: real time      3.9527

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1281420E-05  (-0.1436043E-05)
 number of electron     133.0000010 magnetization       1.1141007
 augmentation part       38.4827012 magnetization       0.5750106

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005684 electrons x Angstroem
 Tr[quadrupol]      -642.266005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.130981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81589E-03    rms(broyden)= 0.81582E-03
  rms(prec ) = 0.10211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  1.3169  0.3920  0.1806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70060908
  Ewald energy   TEWEN  =     28519.23870959
  -Hartree energ DENC   =    -38434.32030646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69946552
  PAW double counting   =     11452.73207601   -11148.19769467
  entropy T*S    EENTRO =        -0.02407365
  eigenvalues    EBANDS =      -485.14201619
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727141 eV

  energy without entropy =      -84.71319775  energy(sigma->0) =      -84.72523458


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




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


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.1800: real time      2.1806
     EDDAV:  cpu time      1.3342: real time      1.3346
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2696: real time      0.2696
    MIXING:  cpu time      0.0701: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time      3.9545: real time      3.9557

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.5293768E-06  (-0.1917022E-06)
 number of electron     133.0000010 magnetization       1.1140709
 augmentation part       38.4826325 magnetization       0.5752618

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005610 electrons x Angstroem
 Tr[quadrupol]      -642.266726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.129259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40749E-03    rms(broyden)= 0.40749E-03
  rms(prec ) = 0.42885E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8334
  1.9641  0.8604  0.3272  0.1819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69888757
  Ewald energy   TEWEN  =     28519.23870959
  -Hartree energ DENC   =    -38434.34120225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69955845
  PAW double counting   =     11452.78577812   -11148.25155154
  entropy T*S    EENTRO =        -0.02405108
  eigenvalues    EBANDS =      -485.11935909
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727088 eV

  energy without entropy =      -84.71321980  energy(sigma->0) =      -84.72524534


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




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


    POTLOK:  cpu time      0.1000: real time      0.1000
    SETDIJ:  cpu time      2.1813: real time      2.1828
     EDDAV:  cpu time      1.2414: real time      1.2434
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3013: real time      0.3013
    MIXING:  cpu time      0.0716: real time      0.0716
    --------------------------------------------
      LOOP:  cpu time      3.8962: real time      3.8999

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1109511E-06  (-0.4076987E-07)
 number of electron     133.0000010 magnetization       1.1140714
 augmentation part       38.4826239 magnetization       0.5750614

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005659 electrons x Angstroem
 Tr[quadrupol]      -642.267326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.130401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23152E-03    rms(broyden)= 0.23151E-03
  rms(prec ) = 0.24600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.2046  0.9763  0.1847  0.3911  0.3313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70002911
  Ewald energy   TEWEN  =     28519.23870959
  -Hartree energ DENC   =    -38434.35523713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69966960
  PAW double counting   =     11452.83933135   -11148.30533295
  entropy T*S    EENTRO =        -0.02406180
  eigenvalues    EBANDS =      -485.10633811
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727099 eV

  energy without entropy =      -84.71320918  energy(sigma->0) =      -84.72524009


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




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


    POTLOK:  cpu time      0.1131: real time      0.1132
    SETDIJ:  cpu time      2.1857: real time      2.1880
     EDDAV:  cpu time      1.0808: real time      1.0813
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3802: real time      3.3832

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.5324546E-07  (-0.1146590E-07)
 number of electron     133.0000010 magnetization       1.1140714
 augmentation part       38.4826239 magnetization       0.5750614

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005688 electrons x Angstroem
 Tr[quadrupol]      -642.267509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.131056 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70068462
  Ewald energy   TEWEN  =     28519.23870959
  -Hartree energ DENC   =    -38434.35903492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69972036
  PAW double counting   =     11452.84913070   -11148.31520918
  entropy T*S    EENTRO =        -0.02405532
  eigenvalues    EBANDS =      -485.10317613
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727094 eV

  energy without entropy =      -84.71321561  energy(sigma->0) =      -84.72524327


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




 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 -73.5556       2 -73.5732       3 -73.5783       4 -73.5875       5 -73.9487
       6 -73.7872       7 -73.9374       8 -73.9514       9 -74.4417      10 -73.4821
      11 -73.5054      12 -73.4479      13 -76.5494      14 -76.9659      15 -39.8218
 
 
 
 E-fermi :   0.2326     XC(G=0):  -5.8453     alpha+bet : -5.8272

 val. band max:        0.2111377254   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2328293962   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216916708
 Fermi energy:         0.2326017140

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9944      1.00000
      2     -16.2501      1.00000
      3      -9.0197      1.00000
      4      -8.2087      1.00000
      5      -7.3829      1.00000
      6      -6.9021      1.00000
      7      -6.4457      1.00000
      8      -6.4073      1.00000
      9      -6.4009      1.00000
     10      -6.2369      1.00000
     11      -6.1790      1.00000
     12      -6.1745      1.00000
     13      -6.0244      1.00000
     14      -5.7728      1.00000
     15      -5.7436      1.00000
     16      -5.7249      1.00000
     17      -5.6761      1.00000
     18      -5.5597      1.00000
     19      -5.5229      1.00000
     20      -5.3717      1.00000
     21      -4.2213      1.00000
     22      -4.0042      1.00000
     23      -3.9677      1.00000
     24      -3.8047      1.00000
     25      -3.7860      1.00000
     26      -3.7459      1.00000
     27      -3.5971      1.00000
     28      -3.4655      1.00000
     29      -3.4630      1.00000
     30      -3.1538      1.00000
     31      -3.1415      1.00000
     32      -3.0352      1.00000
     33      -3.0303      1.00000
     34      -2.9531      1.00000
     35      -2.7321      1.00000
     36      -2.7074      1.00000
     37      -2.6668      1.00000
     38      -2.5214      1.00000
     39      -2.2224      1.00000
     40      -2.0959      1.00000
     41      -1.9864      1.00000
     42      -1.5014      1.00000
     43      -1.3453      1.00000
     44      -1.2609      1.00000
     45      -1.2506      1.00000
     46      -1.2122      1.00000
     47      -1.1993      1.00000
     48      -1.1751      1.00000
     49      -1.0141      1.00000
     50      -0.8540      1.00000
     51      -0.6162      1.00000
     52      -0.5433      1.00000
     53      -0.3956      1.00000
     54      -0.2087      1.00000
     55      -0.1808      1.00000
     56      -0.0980      1.00000
     57      -0.0370      1.00000
     58      -0.0237      1.00000
     59       0.0343      1.00000
     60       0.0722      1.00000
     61       0.2111      0.72811
     62       0.2328      0.49743
     63       0.2434      0.37995
     64       0.4102      0.00000
     65       0.4187      0.00000
     66       0.5014      0.00000
     67       0.5580      0.00000
     68       0.5603      0.00000
     69       0.5634      0.00000
     70       0.6255      0.00000
     71       1.1517      0.00000
     72       1.2318      0.00000
     73       1.3562      0.00000
     74       1.6482      0.00000
     75       2.7329      0.00000
     76       2.8863      0.00000
     77       2.9258      0.00000
     78       2.9609      0.00000
     79       2.9721      0.00000
     80       3.0071      0.00000
     81       4.5566      0.00000
     82       5.4624      0.00000
     83       5.8501      0.00000
     84       5.9728      0.00000
     85       6.0542      0.00000
     86       6.1336      0.00000
     87       6.2272      0.00000
     88       6.2971      0.00000
     89       6.4937      0.00000
     90       6.5885      0.00000
     91       6.9820      0.00000
     92       7.0652      0.00000
     93       7.8372      0.00000
     94       7.9888      0.00000
     95       8.6883      0.00000
     96       9.3467      0.00000
     97       9.6780      0.00000
     98       9.9704      0.00000
     99      10.0944      0.00000
    100      10.5238      0.00000
    101      10.7885      0.00000
    102      10.8939      0.00000
    103      11.0499      0.00000
    104      11.2439      0.00000
    105      11.3028      0.00000
    106      11.3144      0.00000
    107      11.3906      0.00000
    108      11.7080      0.00000
    109      11.8036      0.00000
    110      11.9827      0.00000
    111      12.1637      0.00000
    112      12.2369      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9935      1.00000
      2     -16.2528      1.00000
      3      -8.2333      1.00000
      4      -7.1910      1.00000
      5      -7.1409      1.00000
      6      -6.2191      1.00000
      7      -5.9197      1.00000
      8      -5.8120      1.00000
      9      -5.6681      1.00000
     10      -5.5352      1.00000
     11      -5.4508      1.00000
     12      -5.3366      1.00000
     13      -5.3003      1.00000
     14      -5.1594      1.00000
     15      -5.1031      1.00000
     16      -4.8596      1.00000
     17      -4.8357      1.00000
     18      -4.6183      1.00000
     19      -4.5457      1.00000
     20      -4.4458      1.00000
     21      -4.4201      1.00000
     22      -4.1099      1.00000
     23      -4.0755      1.00000
     24      -4.0130      1.00000
     25      -3.9766      1.00000
     26      -3.8984      1.00000
     27      -3.8523      1.00000
     28      -3.6254      1.00000
     29      -3.5427      1.00000
     30      -3.4190      1.00000
     31      -3.2790      1.00000
     32      -3.2116      1.00000
     33      -3.1776      1.00000
     34      -3.1180      1.00000
     35      -3.0264      1.00000
     36      -2.9439      1.00000
     37      -2.8864      1.00000
     38      -2.8530      1.00000
     39      -2.7831      1.00000
     40      -2.7509      1.00000
     41      -2.7238      1.00000
     42      -2.6210      1.00000
     43      -2.4925      1.00000
     44      -2.4366      1.00000
     45      -2.3604      1.00000
     46      -2.0677      1.00000
     47      -1.9938      1.00000
     48      -1.9820      1.00000
     49      -1.9052      1.00000
     50      -1.7086      1.00000
     51      -1.6768      1.00000
     52      -1.5776      1.00000
     53      -1.5656      1.00000
     54      -1.4640      1.00000
     55      -1.4196      1.00000
     56      -1.2989      1.00000
     57      -1.2800      1.00000
     58      -1.1533      1.00000
     59      -0.9831      1.00000
     60      -0.8446      1.00000
     61      -0.7434      1.00000
     62      -0.6634      1.00000
     63      -0.6011      1.00000
     64      -0.4295      1.00000
     65      -0.3109      1.00000
     66      -0.0515      1.00000
     67      -0.0205      1.00000
     68       0.1232      0.99901
     69       0.2093      0.74484
     70       0.2842      0.07241
     71       0.6724      0.00000
     72       1.6207      0.00000
     73       2.1740      0.00000
     74       2.2402      0.00000
     75       2.2786      0.00000
     76       3.0565      0.00000
     77       3.1410      0.00000
     78       4.4668      0.00000
     79       4.8136      0.00000
     80       4.9752      0.00000
     81       5.0213      0.00000
     82       5.7586      0.00000
     83       6.2868      0.00000
     84       7.0454      0.00000
     85       7.4173      0.00000
     86       7.5647      0.00000
     87       7.6255      0.00000
     88       7.6442      0.00000
     89       7.7058      0.00000
     90       8.1101      0.00000
     91       8.1551      0.00000
     92       8.1927      0.00000
     93       8.3411      0.00000
     94       8.8744      0.00000
     95       9.0863      0.00000
     96       9.5854      0.00000
     97       9.6428      0.00000
     98       9.6808      0.00000
     99       9.7607      0.00000
    100       9.9961      0.00000
    101      10.1077      0.00000
    102      10.1727      0.00000
    103      10.5550      0.00000
    104      10.7642      0.00000
    105      10.9442      0.00000
    106      11.1716      0.00000
    107      11.6241      0.00000
    108      11.6701      0.00000
    109      11.8996      0.00000
    110      12.2339      0.00000
    111      12.4814      0.00000
    112      12.6157      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9928      1.00000
      2     -16.2591      1.00000
      3      -8.2106      1.00000
      4      -7.1779      1.00000
      5      -7.1401      1.00000
      6      -6.1686      1.00000
      7      -5.9243      1.00000
      8      -5.8606      1.00000
      9      -5.5892      1.00000
     10      -5.4985      1.00000
     11      -5.4434      1.00000
     12      -5.3324      1.00000
     13      -5.3303      1.00000
     14      -5.1702      1.00000
     15      -5.1238      1.00000
     16      -4.8580      1.00000
     17      -4.8369      1.00000
     18      -4.6024      1.00000
     19      -4.5473      1.00000
     20      -4.4543      1.00000
     21      -4.4281      1.00000
     22      -4.1356      1.00000
     23      -4.0558      1.00000
     24      -4.0233      1.00000
     25      -3.9658      1.00000
     26      -3.9450      1.00000
     27      -3.8534      1.00000
     28      -3.6632      1.00000
     29      -3.5393      1.00000
     30      -3.4508      1.00000
     31      -3.2910      1.00000
     32      -3.2255      1.00000
     33      -3.2059      1.00000
     34      -3.1502      1.00000
     35      -3.0370      1.00000
     36      -2.8913      1.00000
     37      -2.8540      1.00000
     38      -2.8080      1.00000
     39      -2.7824      1.00000
     40      -2.7572      1.00000
     41      -2.7336      1.00000
     42      -2.6065      1.00000
     43      -2.5117      1.00000
     44      -2.4291      1.00000
     45      -2.3459      1.00000
     46      -2.0133      1.00000
     47      -1.9940      1.00000
     48      -1.9379      1.00000
     49      -1.8368      1.00000
     50      -1.7806      1.00000
     51      -1.6635      1.00000
     52      -1.5764      1.00000
     53      -1.5579      1.00000
     54      -1.4733      1.00000
     55      -1.4515      1.00000
     56      -1.3971      1.00000
     57      -1.2932      1.00000
     58      -1.1622      1.00000
     59      -1.1145      1.00000
     60      -0.7256      1.00000
     61      -0.7138      1.00000
     62      -0.6613      1.00000
     63      -0.6102      1.00000
     64      -0.4684      1.00000
     65      -0.2968      1.00000
     66      -0.0655      1.00000
     67      -0.0036      1.00000
     68       0.1013      0.99990
     69       0.1836      0.91726
     70       0.3039      0.02182
     71       0.6406      0.00000
     72       1.6507      0.00000
     73       2.2118      0.00000
     74       2.2614      0.00000
     75       2.2881      0.00000
     76       3.0979      0.00000
     77       3.1402      0.00000
     78       4.2690      0.00000
     79       4.7575      0.00000
     80       4.9077      0.00000
     81       5.0790      0.00000
     82       5.7945      0.00000
     83       6.4074      0.00000
     84       6.8605      0.00000
     85       7.4319      0.00000
     86       7.5921      0.00000
     87       7.6467      0.00000
     88       7.6860      0.00000
     89       7.7074      0.00000
     90       7.9990      0.00000
     91       8.1230      0.00000
     92       8.2006      0.00000
     93       8.4799      0.00000
     94       8.8059      0.00000
     95       9.1782      0.00000
     96       9.5490      0.00000
     97       9.6295      0.00000
     98       9.6678      0.00000
     99       9.7499      0.00000
    100       9.9886      0.00000
    101      10.0809      0.00000
    102      10.3323      0.00000
    103      10.5397      0.00000
    104      10.7772      0.00000
    105      11.0018      0.00000
    106      11.2990      0.00000
    107      11.5045      0.00000
    108      11.7783      0.00000
    109      11.9357      0.00000
    110      12.2756      0.00000
    111      12.5621      0.00000
    112      12.6557      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9932      1.00000
      2     -16.2555      1.00000
      3      -8.2262      1.00000
      4      -7.1757      1.00000
      5      -7.1469      1.00000
      6      -6.1779      1.00000
      7      -5.9069      1.00000
      8      -5.8715      1.00000
      9      -5.6497      1.00000
     10      -5.5203      1.00000
     11      -5.4311      1.00000
     12      -5.3322      1.00000
     13      -5.3003      1.00000
     14      -5.1484      1.00000
     15      -5.1110      1.00000
     16      -4.8592      1.00000
     17      -4.8357      1.00000
     18      -4.6189      1.00000
     19      -4.5490      1.00000
     20      -4.4585      1.00000
     21      -4.4152      1.00000
     22      -4.1059      1.00000
     23      -4.0834      1.00000
     24      -4.0202      1.00000
     25      -3.9762      1.00000
     26      -3.9219      1.00000
     27      -3.8561      1.00000
     28      -3.6233      1.00000
     29      -3.5401      1.00000
     30      -3.4334      1.00000
     31      -3.2896      1.00000
     32      -3.2121      1.00000
     33      -3.1887      1.00000
     34      -3.1362      1.00000
     35      -3.0250      1.00000
     36      -2.8858      1.00000
     37      -2.8713      1.00000
     38      -2.8455      1.00000
     39      -2.7899      1.00000
     40      -2.7656      1.00000
     41      -2.7409      1.00000
     42      -2.6073      1.00000
     43      -2.4924      1.00000
     44      -2.4473      1.00000
     45      -2.3524      1.00000
     46      -2.0739      1.00000
     47      -1.9922      1.00000
     48      -1.9772      1.00000
     49      -1.8497      1.00000
     50      -1.7010      1.00000
     51      -1.6457      1.00000
     52      -1.5963      1.00000
     53      -1.5627      1.00000
     54      -1.4636      1.00000
     55      -1.4291      1.00000
     56      -1.4014      1.00000
     57      -1.2875      1.00000
     58      -1.1639      1.00000
     59      -1.0928      1.00000
     60      -0.7616      1.00000
     61      -0.7082      1.00000
     62      -0.6523      1.00000
     63      -0.5984      1.00000
     64      -0.4458      1.00000
     65      -0.3442      1.00000
     66      -0.0448      1.00000
     67       0.0078      1.00000
     68       0.1196      0.99930
     69       0.2021      0.80613
     70       0.2870      0.06179
     71       0.6064      0.00000
     72       1.6870      0.00000
     73       2.1637      0.00000
     74       2.2278      0.00000
     75       2.2843      0.00000
     76       3.0810      0.00000
     77       3.1494      0.00000
     78       4.4008      0.00000
     79       4.6621      0.00000
     80       4.9164      0.00000
     81       5.1100      0.00000
     82       5.6562      0.00000
     83       6.3659      0.00000
     84       6.9649      0.00000
     85       7.4895      0.00000
     86       7.5381      0.00000
     87       7.5807      0.00000
     88       7.6372      0.00000
     89       7.7309      0.00000
     90       8.0767      0.00000
     91       8.1624      0.00000
     92       8.1959      0.00000
     93       8.5364      0.00000
     94       8.9192      0.00000
     95       9.1508      0.00000
     96       9.5208      0.00000
     97       9.6552      0.00000
     98       9.7920      0.00000
     99       9.8396      0.00000
    100      10.0085      0.00000
    101      10.0672      0.00000
    102      10.3674      0.00000
    103      10.5285      0.00000
    104      10.8072      0.00000
    105      11.0989      0.00000
    106      11.3191      0.00000
    107      11.5526      0.00000
    108      11.6448      0.00000
    109      11.7399      0.00000
    110      12.2393      0.00000
    111      12.5118      0.00000
    112      12.6131      0.00000
 Fermi energy:         0.2326017140

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9875      1.00000
      2     -16.2386      1.00000
      3      -9.0046      1.00000
      4      -8.2027      1.00000
      5      -7.3757      1.00000
      6      -6.8570      1.00000
      7      -6.3772      1.00000
      8      -6.3264      1.00000
      9      -6.3146      1.00000
     10      -6.2066      1.00000
     11      -6.1472      1.00000
     12      -6.1417      1.00000
     13      -6.0033      1.00000
     14      -5.7517      1.00000
     15      -5.7253      1.00000
     16      -5.6932      1.00000
     17      -5.6574      1.00000
     18      -5.5032      1.00000
     19      -5.4681      1.00000
     20      -5.3361      1.00000
     21      -4.2040      1.00000
     22      -3.9813      1.00000
     23      -3.9457      1.00000
     24      -3.7422      1.00000
     25      -3.7256      1.00000
     26      -3.6808      1.00000
     27      -3.5115      1.00000
     28      -3.3490      1.00000
     29      -3.3441      1.00000
     30      -3.1075      1.00000
     31      -3.0900      1.00000
     32      -3.0059      1.00000
     33      -3.0020      1.00000
     34      -2.9118      1.00000
     35      -2.6695      1.00000
     36      -2.6388      1.00000
     37      -2.6150      1.00000
     38      -2.4904      1.00000
     39      -2.1939      1.00000
     40      -2.0712      1.00000
     41      -1.9575      1.00000
     42      -1.4669      1.00000
     43      -1.2691      1.00000
     44      -1.2149      1.00000
     45      -1.1859      1.00000
     46      -1.1587      1.00000
     47      -1.1438      1.00000
     48      -1.1302      1.00000
     49      -0.9406      1.00000
     50      -0.8152      1.00000
     51      -0.5835      1.00000
     52      -0.5179      1.00000
     53      -0.3574      1.00000
     54      -0.1406      1.00000
     55      -0.1169      1.00000
     56      -0.0464      1.00000
     57       0.0108      1.00000
     58       0.0246      1.00000
     59       0.0952      0.99995
     60       0.1364      0.99674
     61       0.3588      0.00018
     62       0.3655      0.00009
     63       0.3757      0.00003
     64       0.4493      0.00000
     65       0.4534      0.00000
     66       0.5526      0.00000
     67       0.5983      0.00000
     68       0.6365      0.00000
     69       0.6427      0.00000
     70       0.6516      0.00000
     71       1.1678      0.00000
     72       1.2384      0.00000
     73       1.3649      0.00000
     74       1.6635      0.00000
     75       2.7687      0.00000
     76       2.9398      0.00000
     77       2.9633      0.00000
     78       2.9914      0.00000
     79       3.0102      0.00000
     80       3.0582      0.00000
     81       4.5628      0.00000
     82       5.4736      0.00000
     83       5.8649      0.00000
     84       5.9917      0.00000
     85       6.0834      0.00000
     86       6.1920      0.00000
     87       6.2596      0.00000
     88       6.3227      0.00000
     89       6.5202      0.00000
     90       6.6344      0.00000
     91       7.0258      0.00000
     92       7.1137      0.00000
     93       7.8642      0.00000
     94       8.0115      0.00000
     95       8.7165      0.00000
     96       9.3592      0.00000
     97       9.6904      0.00000
     98       9.9832      0.00000
     99      10.1131      0.00000
    100      10.5342      0.00000
    101      10.8088      0.00000
    102      10.9104      0.00000
    103      11.0622      0.00000
    104      11.2592      0.00000
    105      11.3138      0.00000
    106      11.3229      0.00000
    107      11.4023      0.00000
    108      11.7183      0.00000
    109      11.8114      0.00000
    110      11.9893      0.00000
    111      12.1778      0.00000
    112      12.2471      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9866      1.00000
      2     -16.2414      1.00000
      3      -8.2278      1.00000
      4      -7.1714      1.00000
      5      -7.1195      1.00000
      6      -6.2087      1.00000
      7      -5.9012      1.00000
      8      -5.7909      1.00000
      9      -5.6438      1.00000
     10      -5.4835      1.00000
     11      -5.3967      1.00000
     12      -5.2922      1.00000
     13      -5.2635      1.00000
     14      -5.1139      1.00000
     15      -5.0602      1.00000
     16      -4.7741      1.00000
     17      -4.7374      1.00000
     18      -4.5604      1.00000
     19      -4.5035      1.00000
     20      -4.4127      1.00000
     21      -4.3830      1.00000
     22      -4.0797      1.00000
     23      -4.0044      1.00000
     24      -3.9514      1.00000
     25      -3.9238      1.00000
     26      -3.8425      1.00000
     27      -3.7888      1.00000
     28      -3.5814      1.00000
     29      -3.4888      1.00000
     30      -3.3894      1.00000
     31      -3.2413      1.00000
     32      -3.1630      1.00000
     33      -3.1511      1.00000
     34      -3.0749      1.00000
     35      -3.0003      1.00000
     36      -2.9044      1.00000
     37      -2.8461      1.00000
     38      -2.8216      1.00000
     39      -2.7463      1.00000
     40      -2.7150      1.00000
     41      -2.6960      1.00000
     42      -2.5734      1.00000
     43      -2.4469      1.00000
     44      -2.3688      1.00000
     45      -2.2842      1.00000
     46      -2.0170      1.00000
     47      -1.9021      1.00000
     48      -1.8798      1.00000
     49      -1.8552      1.00000
     50      -1.6619      1.00000
     51      -1.6429      1.00000
     52      -1.5499      1.00000
     53      -1.5048      1.00000
     54      -1.4289      1.00000
     55      -1.3658      1.00000
     56      -1.2551      1.00000
     57      -1.2413      1.00000
     58      -1.0952      1.00000
     59      -0.9211      1.00000
     60      -0.7961      1.00000
     61      -0.6835      1.00000
     62      -0.6174      1.00000
     63      -0.5197      1.00000
     64      -0.3771      1.00000
     65      -0.2547      1.00000
     66       0.0008      1.00000
     67       0.0382      1.00000
     68       0.1920      0.87488
     69       0.3299      0.00296
     70       0.3739      0.00003
     71       0.7197      0.00000
     72       1.6701      0.00000
     73       2.2259      0.00000
     74       2.3116      0.00000
     75       2.3397      0.00000
     76       3.0777      0.00000
     77       3.1770      0.00000
     78       4.4873      0.00000
     79       4.8359      0.00000
     80       5.0099      0.00000
     81       5.0494      0.00000
     82       5.7883      0.00000
     83       6.2958      0.00000
     84       7.0582      0.00000
     85       7.4337      0.00000
     86       7.5997      0.00000
     87       7.6490      0.00000
     88       7.6615      0.00000
     89       7.7244      0.00000
     90       8.1286      0.00000
     91       8.1788      0.00000
     92       8.2147      0.00000
     93       8.3653      0.00000
     94       8.9032      0.00000
     95       9.1047      0.00000
     96       9.5979      0.00000
     97       9.6623      0.00000
     98       9.6974      0.00000
     99       9.7813      0.00000
    100      10.0103      0.00000
    101      10.1274      0.00000
    102      10.1849      0.00000
    103      10.5689      0.00000
    104      10.7842      0.00000
    105      10.9605      0.00000
    106      11.1875      0.00000
    107      11.6392      0.00000
    108      11.6887      0.00000
    109      11.9188      0.00000
    110      12.2545      0.00000
    111      12.5015      0.00000
    112      12.6299      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9860      1.00000
      2     -16.2477      1.00000
      3      -8.2051      1.00000
      4      -7.1591      1.00000
      5      -7.1187      1.00000
      6      -6.1577      1.00000
      7      -5.9042      1.00000
      8      -5.8434      1.00000
      9      -5.5607      1.00000
     10      -5.4569      1.00000
     11      -5.3842      1.00000
     12      -5.2966      1.00000
     13      -5.2868      1.00000
     14      -5.1282      1.00000
     15      -5.0789      1.00000
     16      -4.7711      1.00000
     17      -4.7327      1.00000
     18      -4.5488      1.00000
     19      -4.5019      1.00000
     20      -4.4185      1.00000
     21      -4.3902      1.00000
     22      -4.1098      1.00000
     23      -3.9925      1.00000
     24      -3.9538      1.00000
     25      -3.9230      1.00000
     26      -3.8836      1.00000
     27      -3.7866      1.00000
     28      -3.6199      1.00000
     29      -3.4931      1.00000
     30      -3.4051      1.00000
     31      -3.2663      1.00000
     32      -3.1921      1.00000
     33      -3.1560      1.00000
     34      -3.0981      1.00000
     35      -3.0082      1.00000
     36      -2.8492      1.00000
     37      -2.8188      1.00000
     38      -2.7731      1.00000
     39      -2.7497      1.00000
     40      -2.7264      1.00000
     41      -2.6993      1.00000
     42      -2.5643      1.00000
     43      -2.4695      1.00000
     44      -2.3637      1.00000
     45      -2.2713      1.00000
     46      -1.9295      1.00000
     47      -1.8883      1.00000
     48      -1.8606      1.00000
     49      -1.8046      1.00000
     50      -1.7427      1.00000
     51      -1.6111      1.00000
     52      -1.5533      1.00000
     53      -1.4988      1.00000
     54      -1.4337      1.00000
     55      -1.4176      1.00000
     56      -1.3484      1.00000
     57      -1.2447      1.00000
     58      -1.1071      1.00000
     59      -1.0568      1.00000
     60      -0.6693      1.00000
     61      -0.6288      1.00000
     62      -0.6128      1.00000
     63      -0.5618      1.00000
     64      -0.4141      1.00000
     65      -0.2371      1.00000
     66      -0.0186      1.00000
     67       0.0584      1.00000
     68       0.1676      0.96708
     69       0.3038      0.02199
     70       0.3874      0.00001
     71       0.6996      0.00000
     72       1.7002      0.00000
     73       2.2659      0.00000
     74       2.3291      0.00000
     75       2.3451      0.00000
     76       3.1266      0.00000
     77       3.1677      0.00000
     78       4.2834      0.00000
     79       4.7833      0.00000
     80       4.9431      0.00000
     81       5.1097      0.00000
     82       5.8207      0.00000
     83       6.4193      0.00000
     84       6.8706      0.00000
     85       7.4486      0.00000
     86       7.6063      0.00000
     87       7.6834      0.00000
     88       7.7160      0.00000
     89       7.7246      0.00000
     90       8.0209      0.00000
     91       8.1455      0.00000
     92       8.2206      0.00000
     93       8.5041      0.00000
     94       8.8332      0.00000
     95       9.1990      0.00000
     96       9.5642      0.00000
     97       9.6487      0.00000
     98       9.6854      0.00000
     99       9.7681      0.00000
    100      10.0048      0.00000
    101      10.0968      0.00000
    102      10.3450      0.00000
    103      10.5493      0.00000
    104      10.7966      0.00000
    105      11.0183      0.00000
    106      11.3193      0.00000
    107      11.5238      0.00000
    108      11.7948      0.00000
    109      11.9525      0.00000
    110      12.2961      0.00000
    111      12.5778      0.00000
    112      12.6715      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9863      1.00000
      2     -16.2440      1.00000
      3      -8.2208      1.00000
      4      -7.1554      1.00000
      5      -7.1257      1.00000
      6      -6.1672      1.00000
      7      -5.8905      1.00000
      8      -5.8464      1.00000
      9      -5.6259      1.00000
     10      -5.4656      1.00000
     11      -5.3804      1.00000
     12      -5.2875      1.00000
     13      -5.2639      1.00000
     14      -5.1037      1.00000
     15      -5.0682      1.00000
     16      -4.7753      1.00000
     17      -4.7375      1.00000
     18      -4.5607      1.00000
     19      -4.5084      1.00000
     20      -4.4254      1.00000
     21      -4.3783      1.00000
     22      -4.0760      1.00000
     23      -4.0146      1.00000
     24      -3.9475      1.00000
     25      -3.9352      1.00000
     26      -3.8632      1.00000
     27      -3.7921      1.00000
     28      -3.5815      1.00000
     29      -3.4888      1.00000
     30      -3.3890      1.00000
     31      -3.2609      1.00000
     32      -3.1773      1.00000
     33      -3.1480      1.00000
     34      -3.0832      1.00000
     35      -2.9988      1.00000
     36      -2.8447      1.00000
     37      -2.8377      1.00000
     38      -2.8157      1.00000
     39      -2.7531      1.00000
     40      -2.7303      1.00000
     41      -2.7081      1.00000
     42      -2.5627      1.00000
     43      -2.4494      1.00000
     44      -2.3799      1.00000
     45      -2.2779      1.00000
     46      -2.0224      1.00000
     47      -1.8990      1.00000
     48      -1.8658      1.00000
     49      -1.8161      1.00000
     50      -1.6565      1.00000
     51      -1.6016      1.00000
     52      -1.5383      1.00000
     53      -1.5326      1.00000
     54      -1.4290      1.00000
     55      -1.3776      1.00000
     56      -1.3677      1.00000
     57      -1.2376      1.00000
     58      -1.1078      1.00000
     59      -1.0366      1.00000
     60      -0.7042      1.00000
     61      -0.6477      1.00000
     62      -0.5960      1.00000
     63      -0.5420      1.00000
     64      -0.3850      1.00000
     65      -0.2836      1.00000
     66       0.0061      1.00000
     67       0.0658      1.00000
     68       0.1869      0.90174
     69       0.3207      0.00638
     70       0.3781      0.00002
     71       0.6582      0.00000
     72       1.7370      0.00000
     73       2.2053      0.00000
     74       2.3087      0.00000
     75       2.3456      0.00000
     76       3.1069      0.00000
     77       3.1803      0.00000
     78       4.4192      0.00000
     79       4.6880      0.00000
     80       4.9453      0.00000
     81       5.1373      0.00000
     82       5.6888      0.00000
     83       6.3797      0.00000
     84       6.9759      0.00000
     85       7.5037      0.00000
     86       7.5547      0.00000
     87       7.6152      0.00000
     88       7.6678      0.00000
     89       7.7494      0.00000
     90       8.0974      0.00000
     91       8.1828      0.00000
     92       8.2190      0.00000
     93       8.5603      0.00000
     94       8.9478      0.00000
     95       9.1679      0.00000
     96       9.5375      0.00000
     97       9.6766      0.00000
     98       9.8093      0.00000
     99       9.8577      0.00000
    100      10.0276      0.00000
    101      10.0806      0.00000
    102      10.3764      0.00000
    103      10.5410      0.00000
    104      10.8265      0.00000
    105      11.1171      0.00000
    106      11.3341      0.00000
    107      11.5720      0.00000
    108      11.6625      0.00000
    109      11.7548      0.00000
    110      12.2614      0.00000
    111      12.5302      0.00000
    112      12.6294      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
 -6.625   0.004  -0.002  -0.007  -0.001  -6.724   0.003  -0.002
  0.004  -6.446   0.003  -0.003  -0.012   0.003  -6.550   0.003
 -0.002   0.003  -6.432   0.005  -0.002  -0.002   0.003  -6.536
 -0.007  -0.003   0.005  -6.449   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.624  -0.001  -0.012  -0.002
 -6.724   0.003  -0.002  -0.007  -0.001  -6.807   0.003  -0.002
  0.003  -6.550   0.003  -0.003  -0.012   0.003  -6.638   0.003
 -0.002   0.003  -6.536   0.004  -0.002  -0.002   0.003  -6.625
 -0.007  -0.003   0.004  -6.553   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.723  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.606   0.004   0.003  -0.006   0.001  -6.705   0.004   0.003
  0.004  -6.432   0.003  -0.001  -0.011   0.004  -6.536   0.003
  0.003   0.003  -6.410   0.005   0.001   0.003   0.003  -6.515
 -0.006  -0.001   0.005  -6.432   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.607   0.001  -0.011   0.001
 -6.705   0.004   0.003  -0.006   0.001  -6.789   0.004   0.003
  0.004  -6.536   0.003  -0.001  -0.011   0.004  -6.624   0.003
  0.003   0.003  -6.515   0.005   0.001   0.003   0.003  -6.604
 -0.006  -0.001   0.005  -6.536   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.706   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.537   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.628   0.075  -0.069  -0.197  -0.003  -2.689  -0.048   0.047   0.029   0.029  -0.011  -0.279  -0.005  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.032   0.029  -0.049  -2.938  -0.072   0.023   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.069   0.111   4.557   0.006   0.027   0.047  -0.071  -2.641  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.197  -0.032   0.006   2.549   0.002   0.017   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.705  -0.003   0.029   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.689  -0.049   0.047   0.017   0.002   2.638   0.032  -0.032   0.102  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.938  -0.071   0.021  -0.019   0.032   3.166   0.047  -0.015  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.641  -0.004   0.104  -0.032   0.047   2.604   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.029   0.023  -0.002  -1.712  -0.002   0.102  -0.015   0.001   2.468   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.005  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.019   0.144   0.027   0.056  -0.115  -0.012  -0.088  -0.016  -0.038   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.019   0.059   0.008   0.027   0.012  -0.013  -0.032  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.144   0.008   0.188   0.009   0.081  -0.096  -0.005  -0.109  -0.006  -0.054   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.027   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.006  -0.052  -0.004  -0.002  -0.001  -0.000   0.001   0.001  -0.000
  0.056   0.012   0.081   0.006   0.119  -0.038  -0.007  -0.049  -0.003  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.115  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.032  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.109  -0.006  -0.049   0.057   0.003   0.058   0.003   0.032  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.003   0.010   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.038  -0.008  -0.054  -0.004  -0.072   0.026   0.004   0.032   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.001  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.118         0.015
    CHARGE:  cpu time      0.4156: real time      0.4159
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      1.9060: real time      1.9062
    STRESS:  cpu time      3.1627: real time      3.1637
    FORCOR:  cpu time      0.0456: real time      0.0456
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0865: real time      0.0865
    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   289.56963   289.56963   289.56963
  Ewald   35309.93608 35298.75916-42089.47202   129.86366   106.54717    98.20565
  Hartree 37497.76646 37514.69757-36578.07319    77.43906    54.18832    47.26339
  E(xc)    -592.05104  -592.21477  -598.16507     0.18075     0.23026     0.20442
  Local  -75125.52851-75139.48612 76223.25158  -193.54004  -148.28491  -133.25336
  n-local    -3.44631    -2.07247    -3.88926     3.93952     1.36669     1.36884
  augment   629.25629   629.19040   673.00364    -2.48469    -1.36322    -1.46748
  Kinetic  1975.05498  1981.83576  2093.68764   -15.72313   -12.62979   -12.34592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.44241   -19.72085     9.91295    -0.32487     0.05452    -0.02447
  in kB     -57.01834   -57.83490    29.07151    -0.95275     0.15988    -0.07176
  external pressure =      -28.59 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
 -----------------------------------------------------------------------------------------------
   0.127E+00 0.367E-01 0.192E+04   -.140E+00 -.413E-01 -.192E+04   0.905E-02 0.164E-02 -.120E+01   -.278E-03 -.112E-03 -.692E-03
   -.728E-01 0.873E-01 0.192E+04   0.139E+00 -.849E-01 -.192E+04   -.552E-01 0.458E-03 -.109E+01   0.274E-03 -.331E-03 -.484E-03
   0.775E-01 -.878E-01 0.192E+04   -.389E-01 0.143E+00 -.192E+04   -.178E-01 -.406E-01 -.129E+01   -.191E-03 0.379E-03 -.536E-03
   -.120E-01 0.254E-01 0.192E+04   0.364E-01 -.193E-01 -.192E+04   -.377E-01 -.595E-02 -.207E+01   0.191E-03 0.563E-04 -.319E-03
   0.406E+00 0.250E+01 0.216E+03   -.412E+00 -.278E+01 -.215E+03   0.233E-01 0.234E+00 0.102E+01   -.113E-03 -.291E-03 -.128E-02
   0.545E+00 -.863E+00 0.216E+03   -.498E+00 0.845E+00 -.216E+03   -.609E-01 0.364E-01 0.106E+01   0.120E-03 -.942E-04 -.138E-02
   -.264E+01 -.264E+00 0.214E+03   0.295E+01 0.480E+00 -.214E+03   -.263E+00 -.256E+00 0.100E+01   0.139E-03 0.269E-03 -.141E-02
   0.347E+01 -.371E+00 0.215E+03   -.369E+01 0.515E+00 -.215E+03   0.160E+00 -.129E+00 0.999E+00   -.159E-03 0.138E-03 -.143E-02
   0.152E+02 0.134E+02 -.133E+04   -.152E+02 -.134E+02 0.134E+04   -.218E-01 -.554E-01 -.108E+01   -.216E-03 0.563E-03 -.224E-02
   -.129E+02 0.456E+01 -.145E+04   0.129E+02 -.467E+01 0.145E+04   0.719E-01 0.114E+00 0.345E+00   0.642E-03 0.140E-03 -.122E-02
   -.804E+01 -.183E+02 -.145E+04   0.799E+01 0.184E+02 0.145E+04   0.479E-01 -.135E+00 0.115E+01   -.221E-04 -.754E-03 -.737E-03
   0.597E+01 -.154E+01 -.146E+04   -.594E+01 0.152E+01 0.146E+04   -.352E-01 0.321E-01 0.770E+00   -.218E-04 -.131E-02 -.101E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.667E+01   -.145E-03 0.460E-03 0.342E-03
   -.705E+02 -.162E+03 -.135E+04   0.529E+02 0.203E+03 0.136E+04   0.176E+02 -.410E+02 -.163E+02   -.827E-03 0.379E-03 0.569E-03
   -.876E+02 0.255E+02 -.217E+03   0.950E+02 -.287E+02 0.217E+03   -.744E+01 0.319E+01 -.127E+00   0.745E-04 -.261E-04 0.205E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.957E+01 0.235E+02   0.000E+00 -.568E-13 -.966E-12   0.336E+02 -.957E+01 -.234E+02   -.534E-03 -.540E-03 -.116E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004447     -0.003080     -1.025279
      4.15779      0.80017      8.00000         0.011258      0.002508     -0.941524
      2.77186      3.20067      8.00000         0.020708      0.015181     -1.058947
      5.54372      3.20067      8.00000        -0.013021      0.000219     -1.478042
      5.54372      1.60033     10.26321         0.016650     -0.045701      1.188328
      2.77186      1.60033     10.26321        -0.014106      0.018759      1.015889
      6.92965      4.00083     10.26321         0.045443     -0.039302      1.186427
      4.15779      4.00083     10.26321        -0.058834      0.014659      1.129789
      8.27101      4.77960     12.75485        -0.003327      0.001900      0.000047
      5.50259      4.77368     12.66125        -0.005007      0.007150     -0.002603
      6.88434      2.37456     12.67939        -0.002796      0.013148     -0.007345
      4.11680      2.37734     12.66674         0.001714      0.014898     -0.002940
      8.24644      4.69356     14.77781         0.001938     -0.003111     -0.004316
      0.71442      0.90504     15.39287         0.003053      0.000264     -0.017968
      1.61624      0.50226     15.39878         0.000773      0.002509      0.018484
 -----------------------------------------------------------------------------------
    total drift:                               -0.000713      0.000095     -0.000639


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73727094 eV

  energy  without entropy=      -84.71321561  energy(sigma->0) =      -84.72524327
 d Force = 0.3696774E-04[ 0.299E-04, 0.440E-04]  d Energy = 0.3641451E-04 0.553E-06
 d Force =-0.1080514E+01[-0.108E+01,-0.108E+01]  d Ewald  =-0.1080514E+01-0.174E-07
 


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


    POTLOK:  cpu time      2.3052: real time      2.3058


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.123E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0699
 eigenvalue spectrum of G is  2.6435  3.4963


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


      MLFF:  cpu time      0.0007: real time      0.0013
    WAVPRE:  cpu time      0.2834: real time      0.2835
    FEWALD:  cpu time      0.0085: real time      0.0085
    ORTHCH:  cpu time      0.2928: real time      0.2939
     LOOP+:  cpu time     38.0120: real time     38.0369


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




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


    POTLOK:  cpu time      0.0900: real time      0.0905
    SETDIJ:  cpu time      2.1790: real time      2.1805
     EDDAV:  cpu time      1.3519: real time      1.3545
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3013: real time      0.3014
    MIXING:  cpu time      0.0657: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time      3.9885: real time      3.9932

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2527129E-04  (-0.3205157E-03)
 number of electron     133.0000010 magnetization       1.1140950
 augmentation part       38.4827781 magnetization       0.5750259

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005719 electrons x Angstroem
 Tr[quadrupol]      -642.290821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.131758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10626E-02    rms(broyden)= 0.10576E-02
  rms(prec ) = 0.10864E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70138617
  Ewald energy   TEWEN  =     28520.35492090
  -Hartree energ DENC   =    -38435.46091300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70088137
  PAW double counting   =     11452.85325057   -11148.31936316
  entropy T*S    EENTRO =        -0.02406353
  eigenvalues    EBANDS =      -485.11935493
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729626 eV

  energy without entropy =      -84.71323273  energy(sigma->0) =      -84.72526449


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




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


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.1734: real time      2.1753
     EDDAV:  cpu time      1.3340: real time      1.3342
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2700: real time      0.2701
    MIXING:  cpu time      0.0665: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time      3.9454: real time      3.9477

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3763904E-05  (-0.5173509E-05)
 number of electron     133.0000010 magnetization       1.1140672
 augmentation part       38.4827176 magnetization       0.5752751

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005828 electrons x Angstroem
 Tr[quadrupol]      -642.291773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.134275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73684E-03    rms(broyden)= 0.73650E-03
  rms(prec ) = 0.78483E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70390307
  Ewald energy   TEWEN  =     28520.35492090
  -Hartree energ DENC   =    -38435.48855989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70119647
  PAW double counting   =     11452.94601672   -11148.41231058
  entropy T*S    EENTRO =        -0.02405465
  eigenvalues    EBANDS =      -485.09437141
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730002 eV

  energy without entropy =      -84.71324537  energy(sigma->0) =      -84.72527270


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




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


    POTLOK:  cpu time      0.0982: real time      0.0983
    SETDIJ:  cpu time      2.1575: real time      2.1581
     EDDAV:  cpu time      1.3160: real time      1.3162
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2697: real time      0.2698
    MIXING:  cpu time      0.0676: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9097: real time      3.9107

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2025845E-06  (-0.3091831E-06)
 number of electron     133.0000010 magnetization       1.1140958
 augmentation part       38.4827766 magnetization       0.5748792

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005733 electrons x Angstroem
 Tr[quadrupol]      -642.291766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.132077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69911E-03    rms(broyden)= 0.69906E-03
  rms(prec ) = 0.81081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  1.0694  0.3469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70170478
  Ewald energy   TEWEN  =     28520.35492090
  -Hartree energ DENC   =    -38435.49063111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70134829
  PAW double counting   =     11452.97931205   -11148.44581804
  entropy T*S    EENTRO =        -0.02406678
  eigenvalues    EBANDS =      -485.09002967
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730023 eV

  energy without entropy =      -84.71323345  energy(sigma->0) =      -84.72526684


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




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


    POTLOK:  cpu time      0.1000: real time      0.1000
    SETDIJ:  cpu time      2.1538: real time      2.1544
     EDDAV:  cpu time      1.2841: real time      1.2845
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2647: real time      0.2648
    MIXING:  cpu time      0.0684: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time      3.8717: real time      3.8728

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5032780E-07  (-0.4176422E-06)
 number of electron     133.0000010 magnetization       1.1141073
 augmentation part       38.4827471 magnetization       0.5751446

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005985 electrons x Angstroem
 Tr[quadrupol]      -642.292379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54151E-03    rms(broyden)= 0.54144E-03
  rms(prec ) = 0.74114E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  1.2802  0.4069  0.2948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70753264
  Ewald energy   TEWEN  =     28520.35492090
  -Hartree energ DENC   =    -38435.50005705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70133310
  PAW double counting   =     11453.01448939   -11148.48110391
  entropy T*S    EENTRO =        -0.02406697
  eigenvalues    EBANDS =      -485.08630762
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730018 eV

  energy without entropy =      -84.71323321  energy(sigma->0) =      -84.72526669


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




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


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.1625: real time      2.1631
     EDDAV:  cpu time      1.2047: real time      1.2050
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3072: real time      0.3073
    MIXING:  cpu time      0.0693: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time      3.8431: real time      3.8442

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.4031172E-06  (-0.2619458E-06)
 number of electron     133.0000010 magnetization       1.1141071
 augmentation part       38.4827200 magnetization       0.5752366

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005838 electrons x Angstroem
 Tr[quadrupol]      -642.292657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.134502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39769E-03    rms(broyden)= 0.39768E-03
  rms(prec ) = 0.46366E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8613
  2.0565  0.8890  0.3124  0.1873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70412948
  Ewald energy   TEWEN  =     28520.35492090
  -Hartree energ DENC   =    -38435.51039971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70139861
  PAW double counting   =     11453.03760134   -11148.50432242
  entropy T*S    EENTRO =        -0.02405085
  eigenvalues    EBANDS =      -485.07253647
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729977 eV

  energy without entropy =      -84.71324893  energy(sigma->0) =      -84.72527435


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




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


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.1588: real time      2.1594
     EDDAV:  cpu time      1.2994: real time      1.2997
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2660: real time      0.2661
    MIXING:  cpu time      0.0693: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time      3.9049: real time      3.9059

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1962471E-06  (-0.6872597E-07)
 number of electron     133.0000010 magnetization       1.1141141
 augmentation part       38.4827207 magnetization       0.5751005

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005972 electrons x Angstroem
 Tr[quadrupol]      -642.293248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16553E-03    rms(broyden)= 0.16552E-03
  rms(prec ) = 0.18776E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8274
  2.2919  0.9263  0.4043  0.3295  0.1848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70723209
  Ewald energy   TEWEN  =     28520.35492090
  -Hartree energ DENC   =    -38435.52138482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70148198
  PAW double counting   =     11453.07775866   -11148.54470061
  entropy T*S    EENTRO =        -0.02406376
  eigenvalues    EBANDS =      -485.06450376
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729997 eV

  energy without entropy =      -84.71323621  energy(sigma->0) =      -84.72526809


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




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


    POTLOK:  cpu time      0.1023: real time      0.1024
    SETDIJ:  cpu time      2.1530: real time      2.1542
     EDDAV:  cpu time      1.0677: real time      1.0680
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3236: real time      3.3252

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1472654E-07  (-0.9402992E-08)
 number of electron     133.0000010 magnetization       1.1141141
 augmentation part       38.4827207 magnetization       0.5751005

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005988 electrons x Angstroem
 Tr[quadrupol]      -642.293406

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137970 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70759775
  Ewald energy   TEWEN  =     28520.35492090
  -Hartree energ DENC   =    -38435.52439977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70150746
  PAW double counting   =     11453.08254079   -11148.54952644
  entropy T*S    EENTRO =        -0.02405921
  eigenvalues    EBANDS =      -485.06184081
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729998 eV

  energy without entropy =      -84.71324077  energy(sigma->0) =      -84.72527038


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




 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 -73.5551       2 -73.5727       3 -73.5777       4 -73.5870       5 -73.9482
       6 -73.7866       7 -73.9370       8 -73.9509       9 -74.4413      10 -73.4817
      11 -73.5051      12 -73.4475      13 -76.5499      14 -76.9665      15 -39.8227
 
 
 
 E-fermi :   0.2331     XC(G=0):  -5.8456     alpha+bet : -5.8272

 val. band max:        0.2116490744   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2333385182   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216894438
 Fermi energy:         0.2331353130

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9970      1.00000
      2     -16.2504      1.00000
      3      -9.0193      1.00000
      4      -8.2102      1.00000
      5      -7.3826      1.00000
      6      -6.9017      1.00000
      7      -6.4454      1.00000
      8      -6.4069      1.00000
      9      -6.4005      1.00000
     10      -6.2369      1.00000
     11      -6.1786      1.00000
     12      -6.1740      1.00000
     13      -6.0246      1.00000
     14      -5.7727      1.00000
     15      -5.7432      1.00000
     16      -5.7247      1.00000
     17      -5.6758      1.00000
     18      -5.5593      1.00000
     19      -5.5226      1.00000
     20      -5.3719      1.00000
     21      -4.2209      1.00000
     22      -4.0038      1.00000
     23      -3.9674      1.00000
     24      -3.8042      1.00000
     25      -3.7854      1.00000
     26      -3.7456      1.00000
     27      -3.5966      1.00000
     28      -3.4650      1.00000
     29      -3.4625      1.00000
     30      -3.1534      1.00000
     31      -3.1410      1.00000
     32      -3.0348      1.00000
     33      -3.0298      1.00000
     34      -2.9527      1.00000
     35      -2.7318      1.00000
     36      -2.7070      1.00000
     37      -2.6665      1.00000
     38      -2.5210      1.00000
     39      -2.2222      1.00000
     40      -2.0954      1.00000
     41      -1.9861      1.00000
     42      -1.5010      1.00000
     43      -1.3449      1.00000
     44      -1.2604      1.00000
     45      -1.2501      1.00000
     46      -1.2118      1.00000
     47      -1.1989      1.00000
     48      -1.1747      1.00000
     49      -1.0136      1.00000
     50      -0.8537      1.00000
     51      -0.6158      1.00000
     52      -0.5429      1.00000
     53      -0.3951      1.00000
     54      -0.2082      1.00000
     55      -0.1803      1.00000
     56      -0.0974      1.00000
     57      -0.0365      1.00000
     58      -0.0233      1.00000
     59       0.0349      1.00000
     60       0.0727      1.00000
     61       0.2116      0.72831
     62       0.2333      0.49771
     63       0.2439      0.38040
     64       0.4106      0.00000
     65       0.4192      0.00000
     66       0.5019      0.00000
     67       0.5585      0.00000
     68       0.5608      0.00000
     69       0.5639      0.00000
     70       0.6260      0.00000
     71       1.1522      0.00000
     72       1.2324      0.00000
     73       1.3567      0.00000
     74       1.6488      0.00000
     75       2.7336      0.00000
     76       2.8868      0.00000
     77       2.9264      0.00000
     78       2.9614      0.00000
     79       2.9726      0.00000
     80       3.0077      0.00000
     81       4.5569      0.00000
     82       5.4592      0.00000
     83       5.8475      0.00000
     84       5.9722      0.00000
     85       6.0545      0.00000
     86       6.1342      0.00000
     87       6.2257      0.00000
     88       6.2973      0.00000
     89       6.4829      0.00000
     90       6.5874      0.00000
     91       6.9796      0.00000
     92       7.0652      0.00000
     93       7.8330      0.00000
     94       7.9840      0.00000
     95       8.6808      0.00000
     96       9.3458      0.00000
     97       9.6784      0.00000
     98       9.9692      0.00000
     99      10.0942      0.00000
    100      10.5234      0.00000
    101      10.7860      0.00000
    102      10.8915      0.00000
    103      11.0485      0.00000
    104      11.2422      0.00000
    105      11.3023      0.00000
    106      11.3138      0.00000
    107      11.3860      0.00000
    108      11.7043      0.00000
    109      11.7998      0.00000
    110      11.9763      0.00000
    111      12.1586      0.00000
    112      12.2262      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9961      1.00000
      2     -16.2531      1.00000
      3      -8.2349      1.00000
      4      -7.1907      1.00000
      5      -7.1406      1.00000
      6      -6.2198      1.00000
      7      -5.9193      1.00000
      8      -5.8118      1.00000
      9      -5.6686      1.00000
     10      -5.5347      1.00000
     11      -5.4505      1.00000
     12      -5.3362      1.00000
     13      -5.3000      1.00000
     14      -5.1591      1.00000
     15      -5.1029      1.00000
     16      -4.8592      1.00000
     17      -4.8353      1.00000
     18      -4.6179      1.00000
     19      -4.5453      1.00000
     20      -4.4454      1.00000
     21      -4.4197      1.00000
     22      -4.1094      1.00000
     23      -4.0751      1.00000
     24      -4.0126      1.00000
     25      -3.9762      1.00000
     26      -3.8980      1.00000
     27      -3.8520      1.00000
     28      -3.6248      1.00000
     29      -3.5420      1.00000
     30      -3.4186      1.00000
     31      -3.2786      1.00000
     32      -3.2112      1.00000
     33      -3.1771      1.00000
     34      -3.1178      1.00000
     35      -3.0258      1.00000
     36      -2.9435      1.00000
     37      -2.8859      1.00000
     38      -2.8526      1.00000
     39      -2.7827      1.00000
     40      -2.7505      1.00000
     41      -2.7234      1.00000
     42      -2.6205      1.00000
     43      -2.4919      1.00000
     44      -2.4363      1.00000
     45      -2.3601      1.00000
     46      -2.0674      1.00000
     47      -1.9933      1.00000
     48      -1.9816      1.00000
     49      -1.9046      1.00000
     50      -1.7081      1.00000
     51      -1.6764      1.00000
     52      -1.5771      1.00000
     53      -1.5651      1.00000
     54      -1.4636      1.00000
     55      -1.4191      1.00000
     56      -1.2985      1.00000
     57      -1.2796      1.00000
     58      -1.1529      1.00000
     59      -0.9827      1.00000
     60      -0.8441      1.00000
     61      -0.7428      1.00000
     62      -0.6629      1.00000
     63      -0.6007      1.00000
     64      -0.4292      1.00000
     65      -0.3104      1.00000
     66      -0.0509      1.00000
     67      -0.0199      1.00000
     68       0.1238      0.99901
     69       0.2099      0.74448
     70       0.2846      0.07261
     71       0.6729      0.00000
     72       1.6212      0.00000
     73       2.1746      0.00000
     74       2.2408      0.00000
     75       2.2791      0.00000
     76       3.0571      0.00000
     77       3.1414      0.00000
     78       4.4676      0.00000
     79       4.8147      0.00000
     80       4.9758      0.00000
     81       5.0226      0.00000
     82       5.7589      0.00000
     83       6.2857      0.00000
     84       7.0387      0.00000
     85       7.4138      0.00000
     86       7.5648      0.00000
     87       7.6225      0.00000
     88       7.6409      0.00000
     89       7.6996      0.00000
     90       8.1025      0.00000
     91       8.1544      0.00000
     92       8.1787      0.00000
     93       8.3388      0.00000
     94       8.8724      0.00000
     95       9.0836      0.00000
     96       9.5820      0.00000
     97       9.6340      0.00000
     98       9.6751      0.00000
     99       9.7578      0.00000
    100       9.9924      0.00000
    101      10.1019      0.00000
    102      10.1683      0.00000
    103      10.5538      0.00000
    104      10.7612      0.00000
    105      10.9264      0.00000
    106      11.1542      0.00000
    107      11.6225      0.00000
    108      11.6648      0.00000
    109      11.8929      0.00000
    110      12.2286      0.00000
    111      12.4775      0.00000
    112      12.6093      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9955      1.00000
      2     -16.2594      1.00000
      3      -8.2123      1.00000
      4      -7.1776      1.00000
      5      -7.1397      1.00000
      6      -6.1694      1.00000
      7      -5.9240      1.00000
      8      -5.8603      1.00000
      9      -5.5896      1.00000
     10      -5.4982      1.00000
     11      -5.4431      1.00000
     12      -5.3320      1.00000
     13      -5.3299      1.00000
     14      -5.1698      1.00000
     15      -5.1235      1.00000
     16      -4.8575      1.00000
     17      -4.8364      1.00000
     18      -4.6020      1.00000
     19      -4.5469      1.00000
     20      -4.4538      1.00000
     21      -4.4277      1.00000
     22      -4.1352      1.00000
     23      -4.0554      1.00000
     24      -4.0228      1.00000
     25      -3.9654      1.00000
     26      -3.9447      1.00000
     27      -3.8531      1.00000
     28      -3.6628      1.00000
     29      -3.5387      1.00000
     30      -3.4504      1.00000
     31      -3.2906      1.00000
     32      -3.2251      1.00000
     33      -3.2055      1.00000
     34      -3.1499      1.00000
     35      -3.0366      1.00000
     36      -2.8909      1.00000
     37      -2.8537      1.00000
     38      -2.8076      1.00000
     39      -2.7819      1.00000
     40      -2.7567      1.00000
     41      -2.7329      1.00000
     42      -2.6061      1.00000
     43      -2.5112      1.00000
     44      -2.4288      1.00000
     45      -2.3455      1.00000
     46      -2.0129      1.00000
     47      -1.9936      1.00000
     48      -1.9374      1.00000
     49      -1.8362      1.00000
     50      -1.7802      1.00000
     51      -1.6631      1.00000
     52      -1.5761      1.00000
     53      -1.5574      1.00000
     54      -1.4729      1.00000
     55      -1.4512      1.00000
     56      -1.3965      1.00000
     57      -1.2927      1.00000
     58      -1.1615      1.00000
     59      -1.1142      1.00000
     60      -0.7250      1.00000
     61      -0.7132      1.00000
     62      -0.6609      1.00000
     63      -0.6098      1.00000
     64      -0.4681      1.00000
     65      -0.2963      1.00000
     66      -0.0649      1.00000
     67      -0.0031      1.00000
     68       0.1019      0.99990
     69       0.1841      0.91734
     70       0.3045      0.02183
     71       0.6413      0.00000
     72       1.6512      0.00000
     73       2.2123      0.00000
     74       2.2620      0.00000
     75       2.2886      0.00000
     76       3.0985      0.00000
     77       3.1407      0.00000
     78       4.2699      0.00000
     79       4.7583      0.00000
     80       4.9083      0.00000
     81       5.0800      0.00000
     82       5.7949      0.00000
     83       6.4068      0.00000
     84       6.8564      0.00000
     85       7.4290      0.00000
     86       7.5887      0.00000
     87       7.6459      0.00000
     88       7.6845      0.00000
     89       7.6964      0.00000
     90       7.9813      0.00000
     91       8.1227      0.00000
     92       8.1998      0.00000
     93       8.4782      0.00000
     94       8.8034      0.00000
     95       9.1727      0.00000
     96       9.5416      0.00000
     97       9.6208      0.00000
     98       9.6663      0.00000
     99       9.7462      0.00000
    100       9.9827      0.00000
    101      10.0767      0.00000
    102      10.3274      0.00000
    103      10.5367      0.00000
    104      10.7747      0.00000
    105      10.9882      0.00000
    106      11.2812      0.00000
    107      11.4958      0.00000
    108      11.7761      0.00000
    109      11.9323      0.00000
    110      12.2703      0.00000
    111      12.5520      0.00000
    112      12.6501      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9959      1.00000
      2     -16.2558      1.00000
      3      -8.2279      1.00000
      4      -7.1754      1.00000
      5      -7.1465      1.00000
      6      -6.1789      1.00000
      7      -5.9066      1.00000
      8      -5.8712      1.00000
      9      -5.6499      1.00000
     10      -5.5199      1.00000
     11      -5.4308      1.00000
     12      -5.3318      1.00000
     13      -5.3000      1.00000
     14      -5.1480      1.00000
     15      -5.1107      1.00000
     16      -4.8588      1.00000
     17      -4.8352      1.00000
     18      -4.6184      1.00000
     19      -4.5486      1.00000
     20      -4.4580      1.00000
     21      -4.4150      1.00000
     22      -4.1056      1.00000
     23      -4.0830      1.00000
     24      -4.0197      1.00000
     25      -3.9757      1.00000
     26      -3.9216      1.00000
     27      -3.8557      1.00000
     28      -3.6233      1.00000
     29      -3.5399      1.00000
     30      -3.4329      1.00000
     31      -3.2893      1.00000
     32      -3.2118      1.00000
     33      -3.1882      1.00000
     34      -3.1359      1.00000
     35      -3.0245      1.00000
     36      -2.8854      1.00000
     37      -2.8708      1.00000
     38      -2.8450      1.00000
     39      -2.7895      1.00000
     40      -2.7651      1.00000
     41      -2.7403      1.00000
     42      -2.6069      1.00000
     43      -2.4920      1.00000
     44      -2.4469      1.00000
     45      -2.3519      1.00000
     46      -2.0733      1.00000
     47      -1.9917      1.00000
     48      -1.9767      1.00000
     49      -1.8495      1.00000
     50      -1.7005      1.00000
     51      -1.6452      1.00000
     52      -1.5956      1.00000
     53      -1.5622      1.00000
     54      -1.4632      1.00000
     55      -1.4286      1.00000
     56      -1.4010      1.00000
     57      -1.2870      1.00000
     58      -1.1633      1.00000
     59      -1.0925      1.00000
     60      -0.7611      1.00000
     61      -0.7077      1.00000
     62      -0.6518      1.00000
     63      -0.5980      1.00000
     64      -0.4453      1.00000
     65      -0.3437      1.00000
     66      -0.0443      1.00000
     67       0.0083      1.00000
     68       0.1201      0.99931
     69       0.2026      0.80586
     70       0.2877      0.06148
     71       0.6071      0.00000
     72       1.6875      0.00000
     73       2.1644      0.00000
     74       2.2284      0.00000
     75       2.2848      0.00000
     76       3.0816      0.00000
     77       3.1498      0.00000
     78       4.4021      0.00000
     79       4.6627      0.00000
     80       4.9172      0.00000
     81       5.1112      0.00000
     82       5.6565      0.00000
     83       6.3647      0.00000
     84       6.9604      0.00000
     85       7.4870      0.00000
     86       7.5351      0.00000
     87       7.5804      0.00000
     88       7.6357      0.00000
     89       7.7178      0.00000
     90       8.0589      0.00000
     91       8.1616      0.00000
     92       8.1957      0.00000
     93       8.5365      0.00000
     94       8.9158      0.00000
     95       9.1424      0.00000
     96       9.5194      0.00000
     97       9.6508      0.00000
     98       9.7805      0.00000
     99       9.8358      0.00000
    100      10.0050      0.00000
    101      10.0626      0.00000
    102      10.3604      0.00000
    103      10.5274      0.00000
    104      10.8045      0.00000
    105      11.0826      0.00000
    106      11.3046      0.00000
    107      11.5446      0.00000
    108      11.6410      0.00000
    109      11.7368      0.00000
    110      12.2346      0.00000
    111      12.5069      0.00000
    112      12.6029      0.00000
 Fermi energy:         0.2331353130

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9901      1.00000
      2     -16.2389      1.00000
      3      -9.0043      1.00000
      4      -8.2042      1.00000
      5      -7.3754      1.00000
      6      -6.8565      1.00000
      7      -6.3770      1.00000
      8      -6.3259      1.00000
      9      -6.3142      1.00000
     10      -6.2066      1.00000
     11      -6.1468      1.00000
     12      -6.1413      1.00000
     13      -6.0035      1.00000
     14      -5.7514      1.00000
     15      -5.7249      1.00000
     16      -5.6931      1.00000
     17      -5.6571      1.00000
     18      -5.5027      1.00000
     19      -5.4678      1.00000
     20      -5.3363      1.00000
     21      -4.2035      1.00000
     22      -3.9809      1.00000
     23      -3.9454      1.00000
     24      -3.7417      1.00000
     25      -3.7250      1.00000
     26      -3.6805      1.00000
     27      -3.5110      1.00000
     28      -3.3485      1.00000
     29      -3.3436      1.00000
     30      -3.1070      1.00000
     31      -3.0895      1.00000
     32      -3.0054      1.00000
     33      -3.0015      1.00000
     34      -2.9114      1.00000
     35      -2.6691      1.00000
     36      -2.6384      1.00000
     37      -2.6147      1.00000
     38      -2.4901      1.00000
     39      -2.1936      1.00000
     40      -2.0708      1.00000
     41      -1.9572      1.00000
     42      -1.4665      1.00000
     43      -1.2687      1.00000
     44      -1.2144      1.00000
     45      -1.1854      1.00000
     46      -1.1584      1.00000
     47      -1.1434      1.00000
     48      -1.1298      1.00000
     49      -0.9400      1.00000
     50      -0.8149      1.00000
     51      -0.5831      1.00000
     52      -0.5175      1.00000
     53      -0.3569      1.00000
     54      -0.1401      1.00000
     55      -0.1164      1.00000
     56      -0.0458      1.00000
     57       0.0114      1.00000
     58       0.0250      1.00000
     59       0.0957      0.99995
     60       0.1369      0.99675
     61       0.3593      0.00018
     62       0.3660      0.00009
     63       0.3762      0.00003
     64       0.4498      0.00000
     65       0.4539      0.00000
     66       0.5531      0.00000
     67       0.5988      0.00000
     68       0.6370      0.00000
     69       0.6432      0.00000
     70       0.6521      0.00000
     71       1.1683      0.00000
     72       1.2389      0.00000
     73       1.3653      0.00000
     74       1.6641      0.00000
     75       2.7694      0.00000
     76       2.9402      0.00000
     77       2.9640      0.00000
     78       2.9919      0.00000
     79       3.0106      0.00000
     80       3.0587      0.00000
     81       4.5638      0.00000
     82       5.4776      0.00000
     83       5.8702      0.00000
     84       5.9924      0.00000
     85       6.0840      0.00000
     86       6.1925      0.00000
     87       6.2610      0.00000
     88       6.3233      0.00000
     89       6.5285      0.00000
     90       6.6357      0.00000
     91       7.0293      0.00000
     92       7.1144      0.00000
     93       7.8701      0.00000
     94       8.0186      0.00000
     95       8.7202      0.00000
     96       9.3611      0.00000
     97       9.6908      0.00000
     98       9.9838      0.00000
     99      10.1135      0.00000
    100      10.5344      0.00000
    101      10.8107      0.00000
    102      10.9119      0.00000
    103      11.0621      0.00000
    104      11.2621      0.00000
    105      11.3154      0.00000
    106      11.3240      0.00000
    107      11.4083      0.00000
    108      11.7202      0.00000
    109      11.8137      0.00000
    110      11.9924      0.00000
    111      12.1829      0.00000
    112      12.2534      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9892      1.00000
      2     -16.2417      1.00000
      3      -8.2294      1.00000
      4      -7.1711      1.00000
      5      -7.1191      1.00000
      6      -6.2094      1.00000
      7      -5.9008      1.00000
      8      -5.7907      1.00000
      9      -5.6444      1.00000
     10      -5.4830      1.00000
     11      -5.3964      1.00000
     12      -5.2918      1.00000
     13      -5.2631      1.00000
     14      -5.1135      1.00000
     15      -5.0600      1.00000
     16      -4.7737      1.00000
     17      -4.7369      1.00000
     18      -4.5600      1.00000
     19      -4.5031      1.00000
     20      -4.4123      1.00000
     21      -4.3826      1.00000
     22      -4.0793      1.00000
     23      -4.0040      1.00000
     24      -3.9508      1.00000
     25      -3.9235      1.00000
     26      -3.8421      1.00000
     27      -3.7884      1.00000
     28      -3.5807      1.00000
     29      -3.4882      1.00000
     30      -3.3891      1.00000
     31      -3.2409      1.00000
     32      -3.1625      1.00000
     33      -3.1506      1.00000
     34      -3.0746      1.00000
     35      -2.9998      1.00000
     36      -2.9040      1.00000
     37      -2.8455      1.00000
     38      -2.8212      1.00000
     39      -2.7459      1.00000
     40      -2.7146      1.00000
     41      -2.6956      1.00000
     42      -2.5729      1.00000
     43      -2.4464      1.00000
     44      -2.3685      1.00000
     45      -2.2838      1.00000
     46      -2.0167      1.00000
     47      -1.9016      1.00000
     48      -1.8792      1.00000
     49      -1.8547      1.00000
     50      -1.6614      1.00000
     51      -1.6425      1.00000
     52      -1.5494      1.00000
     53      -1.5043      1.00000
     54      -1.4285      1.00000
     55      -1.3653      1.00000
     56      -1.2547      1.00000
     57      -1.2409      1.00000
     58      -1.0947      1.00000
     59      -0.9207      1.00000
     60      -0.7956      1.00000
     61      -0.6829      1.00000
     62      -0.6170      1.00000
     63      -0.5193      1.00000
     64      -0.3767      1.00000
     65      -0.2542      1.00000
     66       0.0013      1.00000
     67       0.0387      1.00000
     68       0.1925      0.87451
     69       0.3305      0.00295
     70       0.3744      0.00003
     71       0.7202      0.00000
     72       1.6706      0.00000
     73       2.2265      0.00000
     74       2.3121      0.00000
     75       2.3402      0.00000
     76       3.0783      0.00000
     77       3.1775      0.00000
     78       4.4881      0.00000
     79       4.8370      0.00000
     80       5.0104      0.00000
     81       5.0506      0.00000
     82       5.7888      0.00000
     83       6.2961      0.00000
     84       7.0628      0.00000
     85       7.4387      0.00000
     86       7.6002      0.00000
     87       7.6519      0.00000
     88       7.6628      0.00000
     89       7.7285      0.00000
     90       8.1353      0.00000
     91       8.1801      0.00000
     92       8.2291      0.00000
     93       8.3688      0.00000
     94       8.9054      0.00000
     95       9.1090      0.00000
     96       9.6006      0.00000
     97       9.6657      0.00000
     98       9.7048      0.00000
     99       9.7846      0.00000
    100      10.0143      0.00000
    101      10.1322      0.00000
    102      10.1900      0.00000
    103      10.5706      0.00000
    104      10.7887      0.00000
    105      10.9718      0.00000
    106      11.2000      0.00000
    107      11.6428      0.00000
    108      11.6964      0.00000
    109      11.9246      0.00000
    110      12.2589      0.00000
    111      12.5053      0.00000
    112      12.6373      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9886      1.00000
      2     -16.2480      1.00000
      3      -8.2067      1.00000
      4      -7.1588      1.00000
      5      -7.1183      1.00000
      6      -6.1586      1.00000
      7      -5.9039      1.00000
      8      -5.8431      1.00000
      9      -5.5612      1.00000
     10      -5.4565      1.00000
     11      -5.3839      1.00000
     12      -5.2962      1.00000
     13      -5.2864      1.00000
     14      -5.1278      1.00000
     15      -5.0786      1.00000
     16      -4.7706      1.00000
     17      -4.7323      1.00000
     18      -4.5484      1.00000
     19      -4.5015      1.00000
     20      -4.4180      1.00000
     21      -4.3899      1.00000
     22      -4.1094      1.00000
     23      -3.9921      1.00000
     24      -3.9533      1.00000
     25      -3.9226      1.00000
     26      -3.8833      1.00000
     27      -3.7862      1.00000
     28      -3.6195      1.00000
     29      -3.4925      1.00000
     30      -3.4046      1.00000
     31      -3.2659      1.00000
     32      -3.1918      1.00000
     33      -3.1556      1.00000
     34      -3.0977      1.00000
     35      -3.0078      1.00000
     36      -2.8488      1.00000
     37      -2.8184      1.00000
     38      -2.7726      1.00000
     39      -2.7491      1.00000
     40      -2.7259      1.00000
     41      -2.6986      1.00000
     42      -2.5639      1.00000
     43      -2.4691      1.00000
     44      -2.3633      1.00000
     45      -2.2708      1.00000
     46      -1.9291      1.00000
     47      -1.8878      1.00000
     48      -1.8601      1.00000
     49      -1.8041      1.00000
     50      -1.7423      1.00000
     51      -1.6107      1.00000
     52      -1.5529      1.00000
     53      -1.4982      1.00000
     54      -1.4333      1.00000
     55      -1.4172      1.00000
     56      -1.3478      1.00000
     57      -1.2443      1.00000
     58      -1.1064      1.00000
     59      -1.0566      1.00000
     60      -0.6687      1.00000
     61      -0.6283      1.00000
     62      -0.6124      1.00000
     63      -0.5614      1.00000
     64      -0.4138      1.00000
     65      -0.2366      1.00000
     66      -0.0181      1.00000
     67       0.0589      1.00000
     68       0.1682      0.96697
     69       0.3043      0.02200
     70       0.3879      0.00001
     71       0.7002      0.00000
     72       1.7007      0.00000
     73       2.2665      0.00000
     74       2.3297      0.00000
     75       2.3456      0.00000
     76       3.1272      0.00000
     77       3.1682      0.00000
     78       4.2844      0.00000
     79       4.7840      0.00000
     80       4.9437      0.00000
     81       5.1108      0.00000
     82       5.8212      0.00000
     83       6.4201      0.00000
     84       6.8730      0.00000
     85       7.4533      0.00000
     86       7.6099      0.00000
     87       7.6850      0.00000
     88       7.7185      0.00000
     89       7.7297      0.00000
     90       8.0358      0.00000
     91       8.1468      0.00000
     92       8.2222      0.00000
     93       8.5070      0.00000
     94       8.8361      0.00000
     95       9.2071      0.00000
     96       9.5714      0.00000
     97       9.6543      0.00000
     98       9.6876      0.00000
     99       9.7717      0.00000
    100      10.0099      0.00000
    101      10.0993      0.00000
    102      10.3496      0.00000
    103      10.5506      0.00000
    104      10.8001      0.00000
    105      11.0281      0.00000
    106      11.3357      0.00000
    107      11.5338      0.00000
    108      11.7976      0.00000
    109      11.9547      0.00000
    110      12.2998      0.00000
    111      12.5841      0.00000
    112      12.6771      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9890      1.00000
      2     -16.2444      1.00000
      3      -8.2224      1.00000
      4      -7.1551      1.00000
      5      -7.1253      1.00000
      6      -6.1681      1.00000
      7      -5.8902      1.00000
      8      -5.8461      1.00000
      9      -5.6263      1.00000
     10      -5.4652      1.00000
     11      -5.3800      1.00000
     12      -5.2870      1.00000
     13      -5.2636      1.00000
     14      -5.1033      1.00000
     15      -5.0680      1.00000
     16      -4.7748      1.00000
     17      -4.7369      1.00000
     18      -4.5603      1.00000
     19      -4.5080      1.00000
     20      -4.4248      1.00000
     21      -4.3781      1.00000
     22      -4.0756      1.00000
     23      -4.0141      1.00000
     24      -3.9470      1.00000
     25      -3.9346      1.00000
     26      -3.8629      1.00000
     27      -3.7918      1.00000
     28      -3.5816      1.00000
     29      -3.4885      1.00000
     30      -3.3884      1.00000
     31      -3.2606      1.00000
     32      -3.1769      1.00000
     33      -3.1474      1.00000
     34      -3.0829      1.00000
     35      -2.9983      1.00000
     36      -2.8442      1.00000
     37      -2.8372      1.00000
     38      -2.8151      1.00000
     39      -2.7526      1.00000
     40      -2.7299      1.00000
     41      -2.7075      1.00000
     42      -2.5624      1.00000
     43      -2.4490      1.00000
     44      -2.3795      1.00000
     45      -2.2774      1.00000
     46      -2.0218      1.00000
     47      -1.8985      1.00000
     48      -1.8654      1.00000
     49      -1.8159      1.00000
     50      -1.6560      1.00000
     51      -1.6011      1.00000
     52      -1.5377      1.00000
     53      -1.5320      1.00000
     54      -1.4286      1.00000
     55      -1.3771      1.00000
     56      -1.3673      1.00000
     57      -1.2371      1.00000
     58      -1.1072      1.00000
     59      -1.0364      1.00000
     60      -0.7037      1.00000
     61      -0.6472      1.00000
     62      -0.5955      1.00000
     63      -0.5416      1.00000
     64      -0.3844      1.00000
     65      -0.2831      1.00000
     66       0.0066      1.00000
     67       0.0663      1.00000
     68       0.1874      0.90195
     69       0.3212      0.00636
     70       0.3787      0.00002
     71       0.6589      0.00000
     72       1.7376      0.00000
     73       2.2061      0.00000
     74       2.3092      0.00000
     75       2.3460      0.00000
     76       3.1075      0.00000
     77       3.1807      0.00000
     78       4.4204      0.00000
     79       4.6887      0.00000
     80       4.9461      0.00000
     81       5.1385      0.00000
     82       5.6892      0.00000
     83       6.3803      0.00000
     84       6.9791      0.00000
     85       7.5063      0.00000
     86       7.5590      0.00000
     87       7.6162      0.00000
     88       7.6699      0.00000
     89       7.7585      0.00000
     90       8.1112      0.00000
     91       8.1852      0.00000
     92       8.2196      0.00000
     93       8.5614      0.00000
     94       8.9509      0.00000
     95       9.1790      0.00000
     96       9.5390      0.00000
     97       9.6784      0.00000
     98       9.8179      0.00000
     99       9.8626      0.00000
    100      10.0303      0.00000
    101      10.0850      0.00000
    102      10.3803      0.00000
    103      10.5423      0.00000
    104      10.8305      0.00000
    105      11.1292      0.00000
    106      11.3448      0.00000
    107      11.5819      0.00000
    108      11.6685      0.00000
    109      11.7575      0.00000
    110      12.2646      0.00000
    111      12.5354      0.00000
    112      12.6360      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
 -6.625   0.004  -0.002  -0.007  -0.001  -6.724   0.003  -0.002
  0.004  -6.446   0.003  -0.003  -0.012   0.003  -6.550   0.003
 -0.002   0.003  -6.431   0.005  -0.002  -0.002   0.003  -6.536
 -0.007  -0.003   0.005  -6.449   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.624  -0.001  -0.012  -0.002
 -6.724   0.003  -0.002  -0.007  -0.001  -6.807   0.003  -0.002
  0.003  -6.550   0.003  -0.003  -0.012   0.003  -6.638   0.003
 -0.002   0.003  -6.536   0.004  -0.002  -0.002   0.003  -6.624
 -0.007  -0.003   0.004  -6.552   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.722  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.606   0.004   0.003  -0.006   0.001  -6.705   0.004   0.003
  0.004  -6.431   0.003  -0.001  -0.011   0.004  -6.536   0.003
  0.003   0.003  -6.409   0.005   0.001   0.003   0.003  -6.514
 -0.006  -0.001   0.005  -6.432   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.607   0.001  -0.011   0.001
 -6.705   0.004   0.003  -0.006   0.001  -6.789   0.004   0.003
  0.004  -6.536   0.003  -0.001  -0.011   0.004  -6.624   0.003
  0.003   0.003  -6.514   0.005   0.001   0.003   0.003  -6.603
 -0.006  -0.001   0.005  -6.536   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.706   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.537   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.628   0.075  -0.069  -0.197  -0.003  -2.689  -0.048   0.047   0.029   0.029  -0.011  -0.279  -0.005  -0.001   0.021
 -0.041   0.075   4.490   0.111  -0.032   0.029  -0.049  -2.938  -0.072   0.023   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.069   0.111   4.557   0.006   0.027   0.047  -0.071  -2.641  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.197  -0.032   0.006   2.549   0.002   0.017   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.705  -0.003   0.029   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.689  -0.049   0.047   0.017   0.002   2.638   0.032  -0.032   0.102  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.938  -0.071   0.021  -0.019   0.032   3.166   0.047  -0.015  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.641  -0.004   0.104  -0.032   0.047   2.604   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.029   0.023  -0.002  -1.712  -0.002   0.102  -0.015   0.001   2.468   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.005  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.019   0.144   0.027   0.056  -0.115  -0.012  -0.088  -0.016  -0.038   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.019   0.059   0.008   0.027   0.012  -0.013  -0.032  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.144   0.008   0.188   0.009   0.081  -0.096  -0.005  -0.109  -0.006  -0.054   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.027   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.006  -0.052  -0.004  -0.002  -0.001  -0.000   0.001   0.001  -0.000
  0.056   0.012   0.081   0.006   0.119  -0.038  -0.007  -0.049  -0.003  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.115  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.032  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.109  -0.006  -0.049   0.057   0.003   0.058   0.003   0.032  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.003   0.010   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.038  -0.008  -0.054  -0.004  -0.072   0.026   0.004   0.032   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.001  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.130        -0.022
    CHARGE:  cpu time      0.3816: real time      0.3816
    FORLOC:  cpu time      0.0139: real time      0.0139
    FORNL :  cpu time      1.8671: real time      1.8673
    STRESS:  cpu time      3.1104: real time      3.1108
    FORCOR:  cpu time      0.0456: real time      0.0456
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0809: real time      0.0809
    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   289.56963   289.56963   289.56963
  Ewald   35311.00346 35299.92110-42090.58512   129.91729   106.53241    98.28208
  Hartree 37498.90542 37515.88276-36579.22369    77.45385    54.19834    47.26942
  E(xc)    -592.05294  -592.21655  -598.16680     0.18099     0.22989     0.20489
  Local  -75127.73810-75141.83131 76225.51761  -193.59997  -148.29380  -133.31518
  n-local    -3.44619    -2.07284    -3.88574     3.93896     1.36682     1.36710
  augment   629.25820   629.19225   673.00160    -2.48574    -1.36079    -1.46911
  Kinetic  1975.06243  1981.84212  2093.69477   -15.72994   -12.61416   -12.36347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43810   -19.71282     9.92227    -0.32456     0.05872    -0.02427
  in kB     -57.00570   -57.81138    29.09882    -0.95184     0.17220    -0.07119
  external pressure =      -28.57 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+00 0.366E-01 0.192E+04   -.140E+00 -.413E-01 -.192E+04   0.909E-02 0.163E-02 -.120E+01   -.222E-03 -.812E-04 -.235E-02
   -.727E-01 0.870E-01 0.192E+04   0.139E+00 -.847E-01 -.192E+04   -.552E-01 0.422E-03 -.109E+01   0.220E-03 -.250E-03 -.223E-02
   0.774E-01 -.878E-01 0.192E+04   -.388E-01 0.143E+00 -.192E+04   -.178E-01 -.405E-01 -.129E+01   -.146E-03 0.293E-03 -.224E-02
   -.117E-01 0.255E-01 0.192E+04   0.362E-01 -.195E-01 -.192E+04   -.377E-01 -.594E-02 -.207E+01   0.145E-03 0.350E-04 -.206E-02
   0.414E+00 0.252E+01 0.216E+03   -.421E+00 -.280E+01 -.215E+03   0.232E-01 0.234E+00 0.102E+01   -.110E-03 -.249E-03 -.434E-02
   0.535E+00 -.853E+00 0.216E+03   -.488E+00 0.836E+00 -.216E+03   -.608E-01 0.366E-01 0.106E+01   0.118E-03 -.129E-03 -.439E-02
   -.265E+01 -.286E+00 0.214E+03   0.296E+01 0.503E+00 -.214E+03   -.263E+00 -.256E+00 0.100E+01   0.719E-04 0.269E-03 -.445E-02
   0.347E+01 -.384E+00 0.216E+03   -.369E+01 0.528E+00 -.215E+03   0.160E+00 -.129E+00 0.999E+00   -.935E-04 0.142E-03 -.442E-02
   0.152E+02 0.133E+02 -.133E+04   -.152E+02 -.133E+02 0.134E+04   -.218E-01 -.518E-01 -.109E+01   0.569E-04 0.377E-03 -.266E-02
   -.130E+02 0.446E+01 -.145E+04   0.129E+02 -.457E+01 0.145E+04   0.730E-01 0.116E+00 0.346E+00   0.584E-03 -.104E-03 -.204E-02
   -.805E+01 -.182E+02 -.145E+04   0.800E+01 0.183E+02 0.145E+04   0.485E-01 -.138E+00 0.115E+01   0.189E-04 -.106E-02 -.125E-02
   0.599E+01 -.141E+01 -.146E+04   -.595E+01 0.139E+01 0.146E+04   -.369E-01 0.283E-01 0.770E+00   -.198E-04 -.143E-02 -.186E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.667E+01   -.201E-03 0.215E-03 0.696E-03
   -.705E+02 -.162E+03 -.135E+04   0.529E+02 0.203E+03 0.136E+04   0.176E+02 -.410E+02 -.162E+02   -.152E-03 0.525E-03 0.659E-03
   -.876E+02 0.255E+02 -.217E+03   0.950E+02 -.287E+02 0.217E+03   -.744E+01 0.319E+01 -.135E+00   0.699E-04 0.578E-05 0.251E-03
 -----------------------------------------------------------------------------------------------
   -.337E+02 0.959E+01 0.235E+02   0.000E+00 0.568E-13 0.151E-11   0.337E+02 -.958E+01 -.234E+02   0.340E-03 -.144E-02 -.327E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004475     -0.003083     -1.025250
      4.15779      0.80017      8.00000         0.011313      0.002488     -0.941414
      2.77186      3.20067      8.00000         0.020731      0.015077     -1.058859
      5.54372      3.20067      8.00000        -0.013004      0.000104     -1.478082
      5.54372      1.60033     10.26321         0.016483     -0.045865      1.188174
      2.77186      1.60033     10.26321        -0.013976      0.018723      1.015653
      6.92965      4.00083     10.26321         0.045478     -0.038982      1.185970
      4.15779      4.00083     10.26321        -0.058943      0.014914      1.129092
      8.27093      4.77964     12.75486        -0.003356      0.004362     -0.001744
      5.50247      4.77384     12.66119        -0.003853      0.008992     -0.002278
      6.88427      2.37489     12.67921        -0.002581      0.011058     -0.006651
      4.11685      2.37772     12.66667         0.000518      0.011762     -0.002786
      8.24652      4.69353     14.77772         0.001143     -0.005728     -0.005139
      0.71446      0.90500     15.39239         0.002708      0.006148     -0.013491
      1.61627      0.50233     15.39924         0.001812      0.000030      0.016805
 -----------------------------------------------------------------------------------
    total drift:                               -0.000715      0.000058     -0.000574


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73729998 eV

  energy  without entropy=      -84.71324077  energy(sigma->0) =      -84.72527038
 d Force = 0.2959989E-04[ 0.271E-04, 0.321E-04]  d Energy = 0.2904855E-04 0.551E-06
 d Force =-0.1116211E+01[-0.112E+01,-0.112E+01]  d Ewald  =-0.1116211E+01 0.386E-08
 


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


    POTLOK:  cpu time      2.2726: real time      2.2731


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.991E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  21.3791
 eigenvalue spectrum of G is 59.3627  2.3872  2.3872


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


      MLFF:  cpu time      0.0008: real time      0.0015
    WAVPRE:  cpu time      0.2868: real time      0.2869
    FEWALD:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2939: real time      0.2940
     LOOP+:  cpu time     37.4819: real time     37.4981


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




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


    POTLOK:  cpu time      0.0891: real time      0.0892
    SETDIJ:  cpu time      2.1839: real time      2.1844
     EDDAV:  cpu time      1.2812: real time      1.2814
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2714: real time      0.2714
    MIXING:  cpu time      0.0665: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time      3.8928: real time      3.8936

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3487187E-04  (-0.2612716E-02)
 number of electron     133.0000010 magnetization       1.1142356
 augmentation part       38.4827375 magnetization       0.5748707

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006012 electrons x Angstroem
 Tr[quadrupol]      -642.354338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.138491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28462E-02    rms(broyden)= 0.28320E-02
  rms(prec ) = 0.28987E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70811820
  Ewald energy   TEWEN  =     28523.52608395
  -Hartree energ DENC   =    -38438.69306624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70270523
  PAW double counting   =     11453.08330869   -11148.55031055
  entropy T*S    EENTRO =        -0.02407454
  eigenvalues    EBANDS =      -485.06605894
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73733484 eV

  energy without entropy =      -84.71326030  energy(sigma->0) =      -84.72529757


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




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


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.1779: real time      2.1783
     EDDAV:  cpu time      1.2881: real time      1.2884
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2682: real time      0.2682
    MIXING:  cpu time      0.0673: real time      0.0674
    --------------------------------------------
      LOOP:  cpu time      3.9027: real time      3.9035

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3357975E-04  (-0.4012924E-04)
 number of electron     133.0000010 magnetization       1.1142157
 augmentation part       38.4825910 magnetization       0.5754167

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006243 electrons x Angstroem
 Tr[quadrupol]      -642.355903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.143809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20074E-02    rms(broyden)= 0.20064E-02
  rms(prec ) = 0.21664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  0.6067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71343594
  Ewald energy   TEWEN  =     28523.52608395
  -Hartree energ DENC   =    -38438.73034452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70271941
  PAW double counting   =     11453.27635282   -11148.74422461
  entropy T*S    EENTRO =        -0.02406060
  eigenvalues    EBANDS =      -485.03329016
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73736842 eV

  energy without entropy =      -84.71330782  energy(sigma->0) =      -84.72533812


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




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


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      2.1836: real time      2.1840
     EDDAV:  cpu time      1.3021: real time      1.3024
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2936: real time      0.2936
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      3.9500: real time      3.9507

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1749540E-05  (-0.3180211E-05)
 number of electron     133.0000010 magnetization       1.1143011
 augmentation part       38.4827405 magnetization       0.5746017

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005783 electrons x Angstroem
 Tr[quadrupol]      -642.355356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.133212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19159E-02    rms(broyden)= 0.19157E-02
  rms(prec ) = 0.24044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  1.0168  0.3537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70283974
  Ewald energy   TEWEN  =     28523.52608395
  -Hartree energ DENC   =    -38438.72424495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70289385
  PAW double counting   =     11453.30122204   -11148.76953373
  entropy T*S    EENTRO =        -0.02407233
  eigenvalues    EBANDS =      -485.02851811
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73737017 eV

  energy without entropy =      -84.71329784  energy(sigma->0) =      -84.72533401


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




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


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.1740: real time      2.1745
     EDDAV:  cpu time      1.3309: real time      1.3313
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2716: real time      0.2716
    MIXING:  cpu time      0.0696: real time      0.0696
    --------------------------------------------
      LOOP:  cpu time      3.9572: real time      3.9582

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3904715E-06  (-0.4398256E-05)
 number of electron     133.0000010 magnetization       1.1143753
 augmentation part       38.4827192 magnetization       0.5750863

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006546 electrons x Angstroem
 Tr[quadrupol]      -642.356404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.150783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16988E-02    rms(broyden)= 0.16987E-02
  rms(prec ) = 0.22748E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  1.2187  0.3878  0.2250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72040956
  Ewald energy   TEWEN  =     28523.52608395
  -Hartree energ DENC   =    -38438.73118690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70269513
  PAW double counting   =     11453.34038528   -11148.80888250
  entropy T*S    EENTRO =        -0.02409740
  eigenvalues    EBANDS =      -485.03873625
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73736978 eV

  energy without entropy =      -84.71327238  energy(sigma->0) =      -84.72532108


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




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


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.1862: real time      2.1873
     EDDAV:  cpu time      1.3343: real time      1.3346
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2716: real time      0.2716
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      3.9639: real time      3.9654

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.4243368E-05  (-0.1663900E-05)
 number of electron     133.0000010 magnetization       1.1144467
 augmentation part       38.4826433 magnetization       0.5755324

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006156 electrons x Angstroem
 Tr[quadrupol]      -642.356973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.141804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96531E-03    rms(broyden)= 0.96528E-03
  rms(prec ) = 0.10420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8683
  2.0804  0.8892  0.3189  0.1846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71143107
  Ewald energy   TEWEN  =     28523.52608395
  -Hartree energ DENC   =    -38438.75381407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70277481
  PAW double counting   =     11453.37676399   -11148.84549074
  entropy T*S    EENTRO =        -0.02404949
  eigenvalues    EBANDS =      -485.00702442
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73736554 eV

  energy without entropy =      -84.71331605  energy(sigma->0) =      -84.72534079


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




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


    POTLOK:  cpu time      0.0994: real time      0.0995
    SETDIJ:  cpu time      2.1785: real time      2.1790
     EDDAV:  cpu time      1.3250: real time      1.3254
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2743: real time      0.2744
    MIXING:  cpu time      0.0706: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time      3.9485: real time      3.9495

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.8796706E-06  (-0.3285173E-06)
 number of electron     133.0000010 magnetization       1.1144931
 augmentation part       38.4826623 magnetization       0.5751397

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006338 electrons x Angstroem
 Tr[quadrupol]      -642.357787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.145994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47207E-03    rms(broyden)= 0.47206E-03
  rms(prec ) = 0.50644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8286
  2.3205  0.9130  0.3812  0.3446  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71562114
  Ewald energy   TEWEN  =     28523.52608395
  -Hartree energ DENC   =    -38438.76861338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70292224
  PAW double counting   =     11453.42400204   -11148.89321380
  entropy T*S    EENTRO =        -0.02407990
  eigenvalues    EBANDS =      -484.99604806
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73736642 eV

  energy without entropy =      -84.71328651  energy(sigma->0) =      -84.72532647


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




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


    POTLOK:  cpu time      0.1010: real time      0.1010
    SETDIJ:  cpu time      2.1809: real time      2.1814
     EDDAV:  cpu time      1.3459: real time      1.3462
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.6284: real time      3.6292

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.9109499E-07  (-0.6511373E-07)
 number of electron     133.0000010 magnetization       1.1144931
 augmentation part       38.4826623 magnetization       0.5751397

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006369 electrons x Angstroem
 Tr[quadrupol]      -642.358083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.146701 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71632743
  Ewald energy   TEWEN  =     28523.52608395
  -Hartree energ DENC   =    -38438.77404736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70293414
  PAW double counting   =     11453.43009603   -11148.89937839
  entropy T*S    EENTRO =        -0.02406606
  eigenvalues    EBANDS =      -484.99127543
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73736632 eV

  energy without entropy =      -84.71330027  energy(sigma->0) =      -84.72533330


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




 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 -73.5544       2 -73.5722       3 -73.5770       4 -73.5863       5 -73.9474
       6 -73.7859       7 -73.9362       8 -73.9502       9 -74.4409      10 -73.4810
      11 -73.5051      12 -73.4471      13 -76.5500      14 -76.9653      15 -39.8217
 
 
 
 E-fermi :   0.2339     XC(G=0):  -5.8426     alpha+bet : -5.8271

 val. band max:        0.2123820193   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2340146289   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216326096
 Fermi energy:         0.2338981014

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9940      1.00000
      2     -16.2516      1.00000
      3      -9.0189      1.00000
      4      -8.2090      1.00000
      5      -7.3824      1.00000
      6      -6.9011      1.00000
      7      -6.4451      1.00000
      8      -6.4064      1.00000
      9      -6.3999      1.00000
     10      -6.2369      1.00000
     11      -6.1781      1.00000
     12      -6.1736      1.00000
     13      -6.0242      1.00000
     14      -5.7722      1.00000
     15      -5.7427      1.00000
     16      -5.7241      1.00000
     17      -5.6754      1.00000
     18      -5.5589      1.00000
     19      -5.5223      1.00000
     20      -5.3712      1.00000
     21      -4.2204      1.00000
     22      -4.0033      1.00000
     23      -3.9672      1.00000
     24      -3.8034      1.00000
     25      -3.7847      1.00000
     26      -3.7452      1.00000
     27      -3.5958      1.00000
     28      -3.4644      1.00000
     29      -3.4619      1.00000
     30      -3.1529      1.00000
     31      -3.1405      1.00000
     32      -3.0343      1.00000
     33      -3.0294      1.00000
     34      -2.9519      1.00000
     35      -2.7315      1.00000
     36      -2.7067      1.00000
     37      -2.6662      1.00000
     38      -2.5205      1.00000
     39      -2.2223      1.00000
     40      -2.0949      1.00000
     41      -1.9862      1.00000
     42      -1.5005      1.00000
     43      -1.3446      1.00000
     44      -1.2598      1.00000
     45      -1.2495      1.00000
     46      -1.2112      1.00000
     47      -1.1984      1.00000
     48      -1.1743      1.00000
     49      -1.0130      1.00000
     50      -0.8535      1.00000
     51      -0.6155      1.00000
     52      -0.5425      1.00000
     53      -0.3942      1.00000
     54      -0.2075      1.00000
     55      -0.1796      1.00000
     56      -0.0965      1.00000
     57      -0.0357      1.00000
     58      -0.0227      1.00000
     59       0.0357      1.00000
     60       0.0733      1.00000
     61       0.2124      0.72859
     62       0.2340      0.49869
     63       0.2445      0.38167
     64       0.4110      0.00000
     65       0.4197      0.00000
     66       0.5025      0.00000
     67       0.5592      0.00000
     68       0.5615      0.00000
     69       0.5646      0.00000
     70       0.6264      0.00000
     71       1.1531      0.00000
     72       1.2331      0.00000
     73       1.3574      0.00000
     74       1.6499      0.00000
     75       2.7348      0.00000
     76       2.8876      0.00000
     77       2.9274      0.00000
     78       2.9622      0.00000
     79       2.9731      0.00000
     80       3.0084      0.00000
     81       4.5532      0.00000
     82       5.4520      0.00000
     83       5.8444      0.00000
     84       5.9708      0.00000
     85       6.0551      0.00000
     86       6.1349      0.00000
     87       6.2236      0.00000
     88       6.2976      0.00000
     89       6.4714      0.00000
     90       6.5867      0.00000
     91       6.9785      0.00000
     92       7.0656      0.00000
     93       7.8295      0.00000
     94       7.9774      0.00000
     95       8.6734      0.00000
     96       9.3450      0.00000
     97       9.6791      0.00000
     98       9.9670      0.00000
     99      10.0937      0.00000
    100      10.5222      0.00000
    101      10.7838      0.00000
    102      10.8895      0.00000
    103      11.0454      0.00000
    104      11.2401      0.00000
    105      11.3017      0.00000
    106      11.3128      0.00000
    107      11.3800      0.00000
    108      11.6981      0.00000
    109      11.7938      0.00000
    110      11.9656      0.00000
    111      12.1526      0.00000
    112      12.2105      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9931      1.00000
      2     -16.2544      1.00000
      3      -8.2337      1.00000
      4      -7.1905      1.00000
      5      -7.1403      1.00000
      6      -6.2203      1.00000
      7      -5.9188      1.00000
      8      -5.8111      1.00000
      9      -5.6684      1.00000
     10      -5.5342      1.00000
     11      -5.4501      1.00000
     12      -5.3357      1.00000
     13      -5.2995      1.00000
     14      -5.1589      1.00000
     15      -5.1028      1.00000
     16      -4.8586      1.00000
     17      -4.8348      1.00000
     18      -4.6175      1.00000
     19      -4.5447      1.00000
     20      -4.4451      1.00000
     21      -4.4193      1.00000
     22      -4.1089      1.00000
     23      -4.0749      1.00000
     24      -4.0121      1.00000
     25      -3.9759      1.00000
     26      -3.8977      1.00000
     27      -3.8517      1.00000
     28      -3.6236      1.00000
     29      -3.5411      1.00000
     30      -3.4181      1.00000
     31      -3.2784      1.00000
     32      -3.2105      1.00000
     33      -3.1765      1.00000
     34      -3.1176      1.00000
     35      -3.0252      1.00000
     36      -2.9430      1.00000
     37      -2.8851      1.00000
     38      -2.8521      1.00000
     39      -2.7823      1.00000
     40      -2.7500      1.00000
     41      -2.7230      1.00000
     42      -2.6199      1.00000
     43      -2.4911      1.00000
     44      -2.4362      1.00000
     45      -2.3599      1.00000
     46      -2.0673      1.00000
     47      -1.9928      1.00000
     48      -1.9810      1.00000
     49      -1.9035      1.00000
     50      -1.7074      1.00000
     51      -1.6758      1.00000
     52      -1.5763      1.00000
     53      -1.5645      1.00000
     54      -1.4630      1.00000
     55      -1.4184      1.00000
     56      -1.2980      1.00000
     57      -1.2791      1.00000
     58      -1.1525      1.00000
     59      -0.9822      1.00000
     60      -0.8435      1.00000
     61      -0.7417      1.00000
     62      -0.6625      1.00000
     63      -0.6005      1.00000
     64      -0.4287      1.00000
     65      -0.3095      1.00000
     66      -0.0501      1.00000
     67      -0.0190      1.00000
     68       0.1246      0.99900
     69       0.2108      0.74340
     70       0.2853      0.07308
     71       0.6735      0.00000
     72       1.6221      0.00000
     73       2.1755      0.00000
     74       2.2416      0.00000
     75       2.2798      0.00000
     76       3.0578      0.00000
     77       3.1421      0.00000
     78       4.4671      0.00000
     79       4.8144      0.00000
     80       4.9768      0.00000
     81       5.0227      0.00000
     82       5.7587      0.00000
     83       6.2817      0.00000
     84       7.0293      0.00000
     85       7.4098      0.00000
     86       7.5645      0.00000
     87       7.6161      0.00000
     88       7.6366      0.00000
     89       7.6917      0.00000
     90       8.0955      0.00000
     91       8.1524      0.00000
     92       8.1679      0.00000
     93       8.3376      0.00000
     94       8.8706      0.00000
     95       9.0806      0.00000
     96       9.5778      0.00000
     97       9.6238      0.00000
     98       9.6707      0.00000
     99       9.7552      0.00000
    100       9.9874      0.00000
    101      10.0932      0.00000
    102      10.1635      0.00000
    103      10.5515      0.00000
    104      10.7581      0.00000
    105      10.9050      0.00000
    106      11.1356      0.00000
    107      11.6212      0.00000
    108      11.6599      0.00000
    109      11.8862      0.00000
    110      12.2237      0.00000
    111      12.4718      0.00000
    112      12.6034      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9924      1.00000
      2     -16.2607      1.00000
      3      -8.2110      1.00000
      4      -7.1774      1.00000
      5      -7.1393      1.00000
      6      -6.1700      1.00000
      7      -5.9234      1.00000
      8      -5.8598      1.00000
      9      -5.5888      1.00000
     10      -5.4977      1.00000
     11      -5.4427      1.00000
     12      -5.3315      1.00000
     13      -5.3295      1.00000
     14      -5.1695      1.00000
     15      -5.1233      1.00000
     16      -4.8569      1.00000
     17      -4.8359      1.00000
     18      -4.6015      1.00000
     19      -4.5463      1.00000
     20      -4.4534      1.00000
     21      -4.4276      1.00000
     22      -4.1347      1.00000
     23      -4.0550      1.00000
     24      -4.0221      1.00000
     25      -3.9651      1.00000
     26      -3.9446      1.00000
     27      -3.8526      1.00000
     28      -3.6624      1.00000
     29      -3.5379      1.00000
     30      -3.4498      1.00000
     31      -3.2904      1.00000
     32      -3.2247      1.00000
     33      -3.2052      1.00000
     34      -3.1495      1.00000
     35      -3.0361      1.00000
     36      -2.8904      1.00000
     37      -2.8533      1.00000
     38      -2.8071      1.00000
     39      -2.7813      1.00000
     40      -2.7559      1.00000
     41      -2.7319      1.00000
     42      -2.6055      1.00000
     43      -2.5106      1.00000
     44      -2.4285      1.00000
     45      -2.3451      1.00000
     46      -2.0125      1.00000
     47      -1.9932      1.00000
     48      -1.9366      1.00000
     49      -1.8350      1.00000
     50      -1.7798      1.00000
     51      -1.6625      1.00000
     52      -1.5758      1.00000
     53      -1.5567      1.00000
     54      -1.4724      1.00000
     55      -1.4507      1.00000
     56      -1.3960      1.00000
     57      -1.2922      1.00000
     58      -1.1604      1.00000
     59      -1.1143      1.00000
     60      -0.7242      1.00000
     61      -0.7123      1.00000
     62      -0.6604      1.00000
     63      -0.6093      1.00000
     64      -0.4678      1.00000
     65      -0.2955      1.00000
     66      -0.0641      1.00000
     67      -0.0023      1.00000
     68       0.1028      0.99990
     69       0.1848      0.91753
     70       0.3052      0.02183
     71       0.6421      0.00000
     72       1.6522      0.00000
     73       2.2131      0.00000
     74       2.2630      0.00000
     75       2.2892      0.00000
     76       3.0994      0.00000
     77       3.1412      0.00000
     78       4.2684      0.00000
     79       4.7586      0.00000
     80       4.9092      0.00000
     81       5.0808      0.00000
     82       5.7947      0.00000
     83       6.4033      0.00000
     84       6.8495      0.00000
     85       7.4256      0.00000
     86       7.5830      0.00000
     87       7.6442      0.00000
     88       7.6751      0.00000
     89       7.6905      0.00000
     90       7.9643      0.00000
     91       8.1230      0.00000
     92       8.1992      0.00000
     93       8.4774      0.00000
     94       8.8016      0.00000
     95       9.1669      0.00000
     96       9.5339      0.00000
     97       9.6128      0.00000
     98       9.6642      0.00000
     99       9.7432      0.00000
    100       9.9742      0.00000
    101      10.0713      0.00000
    102      10.3199      0.00000
    103      10.5309      0.00000
    104      10.7719      0.00000
    105      10.9728      0.00000
    106      11.2646      0.00000
    107      11.4885      0.00000
    108      11.7732      0.00000
    109      11.9280      0.00000
    110      12.2652      0.00000
    111      12.5407      0.00000
    112      12.6435      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9928      1.00000
      2     -16.2571      1.00000
      3      -8.2266      1.00000
      4      -7.1752      1.00000
      5      -7.1461      1.00000
      6      -6.1795      1.00000
      7      -5.9058      1.00000
      8      -5.8709      1.00000
      9      -5.6490      1.00000
     10      -5.5193      1.00000
     11      -5.4303      1.00000
     12      -5.3313      1.00000
     13      -5.2994      1.00000
     14      -5.1476      1.00000
     15      -5.1103      1.00000
     16      -4.8582      1.00000
     17      -4.8346      1.00000
     18      -4.6180      1.00000
     19      -4.5483      1.00000
     20      -4.4574      1.00000
     21      -4.4150      1.00000
     22      -4.1052      1.00000
     23      -4.0825      1.00000
     24      -4.0191      1.00000
     25      -3.9749      1.00000
     26      -3.9215      1.00000
     27      -3.8555      1.00000
     28      -3.6236      1.00000
     29      -3.5399      1.00000
     30      -3.4322      1.00000
     31      -3.2893      1.00000
     32      -3.2114      1.00000
     33      -3.1875      1.00000
     34      -3.1357      1.00000
     35      -3.0239      1.00000
     36      -2.8848      1.00000
     37      -2.8701      1.00000
     38      -2.8442      1.00000
     39      -2.7890      1.00000
     40      -2.7646      1.00000
     41      -2.7394      1.00000
     42      -2.6065      1.00000
     43      -2.4917      1.00000
     44      -2.4463      1.00000
     45      -2.3513      1.00000
     46      -2.0723      1.00000
     47      -1.9913      1.00000
     48      -1.9762      1.00000
     49      -1.8497      1.00000
     50      -1.6998      1.00000
     51      -1.6443      1.00000
     52      -1.5945      1.00000
     53      -1.5617      1.00000
     54      -1.4627      1.00000
     55      -1.4280      1.00000
     56      -1.4007      1.00000
     57      -1.2865      1.00000
     58      -1.1624      1.00000
     59      -1.0928      1.00000
     60      -0.7604      1.00000
     61      -0.7069      1.00000
     62      -0.6512      1.00000
     63      -0.5976      1.00000
     64      -0.4442      1.00000
     65      -0.3428      1.00000
     66      -0.0437      1.00000
     67       0.0088      1.00000
     68       0.1207      0.99932
     69       0.2034      0.80593
     70       0.2887      0.06040
     71       0.6083      0.00000
     72       1.6886      0.00000
     73       2.1658      0.00000
     74       2.2292      0.00000
     75       2.2854      0.00000
     76       3.0823      0.00000
     77       3.1504      0.00000
     78       4.4004      0.00000
     79       4.6637      0.00000
     80       4.9179      0.00000
     81       5.1120      0.00000
     82       5.6563      0.00000
     83       6.3613      0.00000
     84       6.9531      0.00000
     85       7.4822      0.00000
     86       7.5311      0.00000
     87       7.5798      0.00000
     88       7.6333      0.00000
     89       7.7032      0.00000
     90       8.0416      0.00000
     91       8.1616      0.00000
     92       8.1954      0.00000
     93       8.5369      0.00000
     94       8.9126      0.00000
     95       9.1344      0.00000
     96       9.5170      0.00000
     97       9.6450      0.00000
     98       9.7706      0.00000
     99       9.8301      0.00000
    100      10.0010      0.00000
    101      10.0553      0.00000
    102      10.3492      0.00000
    103      10.5248      0.00000
    104      10.8015      0.00000
    105      11.0651      0.00000
    106      11.2896      0.00000
    107      11.5371      0.00000
    108      11.6376      0.00000
    109      11.7334      0.00000
    110      12.2302      0.00000
    111      12.5012      0.00000
    112      12.5917      0.00000
 Fermi energy:         0.2338981014

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9871      1.00000
      2     -16.2402      1.00000
      3      -9.0038      1.00000
      4      -8.2030      1.00000
      5      -7.3752      1.00000
      6      -6.8559      1.00000
      7      -6.3767      1.00000
      8      -6.3253      1.00000
      9      -6.3136      1.00000
     10      -6.2065      1.00000
     11      -6.1464      1.00000
     12      -6.1409      1.00000
     13      -6.0031      1.00000
     14      -5.7510      1.00000
     15      -5.7244      1.00000
     16      -5.6925      1.00000
     17      -5.6567      1.00000
     18      -5.5023      1.00000
     19      -5.4674      1.00000
     20      -5.3356      1.00000
     21      -4.2030      1.00000
     22      -3.9805      1.00000
     23      -3.9451      1.00000
     24      -3.7409      1.00000
     25      -3.7242      1.00000
     26      -3.6801      1.00000
     27      -3.5101      1.00000
     28      -3.3478      1.00000
     29      -3.3429      1.00000
     30      -3.1065      1.00000
     31      -3.0890      1.00000
     32      -3.0048      1.00000
     33      -3.0010      1.00000
     34      -2.9106      1.00000
     35      -2.6688      1.00000
     36      -2.6380      1.00000
     37      -2.6144      1.00000
     38      -2.4897      1.00000
     39      -2.1937      1.00000
     40      -2.0703      1.00000
     41      -1.9574      1.00000
     42      -1.4660      1.00000
     43      -1.2684      1.00000
     44      -1.2138      1.00000
     45      -1.1847      1.00000
     46      -1.1581      1.00000
     47      -1.1428      1.00000
     48      -1.1291      1.00000
     49      -0.9395      1.00000
     50      -0.8146      1.00000
     51      -0.5828      1.00000
     52      -0.5172      1.00000
     53      -0.3561      1.00000
     54      -0.1394      1.00000
     55      -0.1156      1.00000
     56      -0.0449      1.00000
     57       0.0123      1.00000
     58       0.0256      1.00000
     59       0.0966      0.99995
     60       0.1376      0.99678
     61       0.3600      0.00018
     62       0.3667      0.00009
     63       0.3769      0.00003
     64       0.4504      0.00000
     65       0.4545      0.00000
     66       0.5536      0.00000
     67       0.5994      0.00000
     68       0.6377      0.00000
     69       0.6440      0.00000
     70       0.6526      0.00000
     71       1.1692      0.00000
     72       1.2396      0.00000
     73       1.3660      0.00000
     74       1.6652      0.00000
     75       2.7705      0.00000
     76       2.9407      0.00000
     77       2.9653      0.00000
     78       2.9928      0.00000
     79       3.0111      0.00000
     80       3.0594      0.00000
     81       4.5620      0.00000
     82       5.4829      0.00000
     83       5.8807      0.00000
     84       5.9952      0.00000
     85       6.0848      0.00000
     86       6.1933      0.00000
     87       6.2643      0.00000
     88       6.3244      0.00000
     89       6.5469      0.00000
     90       6.6392      0.00000
     91       7.0359      0.00000
     92       7.1158      0.00000
     93       7.8773      0.00000
     94       8.0321      0.00000
     95       8.7349      0.00000
     96       9.3661      0.00000
     97       9.6917      0.00000
     98       9.9860      0.00000
     99      10.1140      0.00000
    100      10.5347      0.00000
    101      10.8168      0.00000
    102      10.9171      0.00000
    103      11.0625      0.00000
    104      11.2662      0.00000
    105      11.3190      0.00000
    106      11.3268      0.00000
    107      11.4168      0.00000
    108      11.7257      0.00000
    109      11.8208      0.00000
    110      12.0017      0.00000
    111      12.1946      0.00000
    112      12.2704      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9862      1.00000
      2     -16.2430      1.00000
      3      -8.2282      1.00000
      4      -7.1709      1.00000
      5      -7.1188      1.00000
      6      -6.2098      1.00000
      7      -5.9003      1.00000
      8      -5.7900      1.00000
      9      -5.6443      1.00000
     10      -5.4825      1.00000
     11      -5.3960      1.00000
     12      -5.2913      1.00000
     13      -5.2626      1.00000
     14      -5.1133      1.00000
     15      -5.0598      1.00000
     16      -4.7731      1.00000
     17      -4.7363      1.00000
     18      -4.5595      1.00000
     19      -4.5025      1.00000
     20      -4.4120      1.00000
     21      -4.3821      1.00000
     22      -4.0787      1.00000
     23      -4.0038      1.00000
     24      -3.9501      1.00000
     25      -3.9232      1.00000
     26      -3.8417      1.00000
     27      -3.7882      1.00000
     28      -3.5794      1.00000
     29      -3.4873      1.00000
     30      -3.3888      1.00000
     31      -3.2406      1.00000
     32      -3.1620      1.00000
     33      -3.1500      1.00000
     34      -3.0744      1.00000
     35      -2.9991      1.00000
     36      -2.9035      1.00000
     37      -2.8447      1.00000
     38      -2.8208      1.00000
     39      -2.7455      1.00000
     40      -2.7141      1.00000
     41      -2.6951      1.00000
     42      -2.5723      1.00000
     43      -2.4455      1.00000
     44      -2.3684      1.00000
     45      -2.2835      1.00000
     46      -2.0168      1.00000
     47      -1.9008      1.00000
     48      -1.8783      1.00000
     49      -1.8540      1.00000
     50      -1.6607      1.00000
     51      -1.6419      1.00000
     52      -1.5486      1.00000
     53      -1.5035      1.00000
     54      -1.4279      1.00000
     55      -1.3646      1.00000
     56      -1.2543      1.00000
     57      -1.2402      1.00000
     58      -1.0944      1.00000
     59      -0.9201      1.00000
     60      -0.7951      1.00000
     61      -0.6818      1.00000
     62      -0.6164      1.00000
     63      -0.5189      1.00000
     64      -0.3763      1.00000
     65      -0.2533      1.00000
     66       0.0022      1.00000
     67       0.0397      1.00000
     68       0.1935      0.87329
     69       0.3314      0.00291
     70       0.3751      0.00003
     71       0.7208      0.00000
     72       1.6715      0.00000
     73       2.2277      0.00000
     74       2.3129      0.00000
     75       2.3409      0.00000
     76       3.0790      0.00000
     77       3.1781      0.00000
     78       4.4877      0.00000
     79       4.8367      0.00000
     80       5.0115      0.00000
     81       5.0509      0.00000
     82       5.7890      0.00000
     83       6.2954      0.00000
     84       7.0745      0.00000
     85       7.4489      0.00000
     86       7.6009      0.00000
     87       7.6580      0.00000
     88       7.6689      0.00000
     89       7.7401      0.00000
     90       8.1488      0.00000
     91       8.1821      0.00000
     92       8.2557      0.00000
     93       8.3763      0.00000
     94       8.9099      0.00000
     95       9.1154      0.00000
     96       9.6048      0.00000
     97       9.6813      0.00000
     98       9.7161      0.00000
     99       9.7910      0.00000
    100      10.0233      0.00000
    101      10.1505      0.00000
    102      10.1980      0.00000
    103      10.5753      0.00000
    104      10.7975      0.00000
    105      11.0016      0.00000
    106      11.2283      0.00000
    107      11.6493      0.00000
    108      11.7098      0.00000
    109      11.9416      0.00000
    110      12.2683      0.00000
    111      12.5135      0.00000
    112      12.6474      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9856      1.00000
      2     -16.2493      1.00000
      3      -8.2055      1.00000
      4      -7.1586      1.00000
      5      -7.1179      1.00000
      6      -6.1591      1.00000
      7      -5.9033      1.00000
      8      -5.8426      1.00000
      9      -5.5605      1.00000
     10      -5.4560      1.00000
     11      -5.3834      1.00000
     12      -5.2959      1.00000
     13      -5.2858      1.00000
     14      -5.1275      1.00000
     15      -5.0784      1.00000
     16      -4.7700      1.00000
     17      -4.7317      1.00000
     18      -4.5479      1.00000
     19      -4.5009      1.00000
     20      -4.4176      1.00000
     21      -4.3897      1.00000
     22      -4.1089      1.00000
     23      -3.9916      1.00000
     24      -3.9526      1.00000
     25      -3.9222      1.00000
     26      -3.8832      1.00000
     27      -3.7858      1.00000
     28      -3.6191      1.00000
     29      -3.4917      1.00000
     30      -3.4041      1.00000
     31      -3.2657      1.00000
     32      -3.1913      1.00000
     33      -3.1553      1.00000
     34      -3.0974      1.00000
     35      -3.0072      1.00000
     36      -2.8483      1.00000
     37      -2.8181      1.00000
     38      -2.7721      1.00000
     39      -2.7484      1.00000
     40      -2.7252      1.00000
     41      -2.6976      1.00000
     42      -2.5633      1.00000
     43      -2.4685      1.00000
     44      -2.3631      1.00000
     45      -2.2704      1.00000
     46      -1.9287      1.00000
     47      -1.8871      1.00000
     48      -1.8595      1.00000
     49      -1.8031      1.00000
     50      -1.7417      1.00000
     51      -1.6101      1.00000
     52      -1.5527      1.00000
     53      -1.4975      1.00000
     54      -1.4328      1.00000
     55      -1.4167      1.00000
     56      -1.3472      1.00000
     57      -1.2438      1.00000
     58      -1.1053      1.00000
     59      -1.0567      1.00000
     60      -0.6679      1.00000
     61      -0.6274      1.00000
     62      -0.6118      1.00000
     63      -0.5609      1.00000
     64      -0.4133      1.00000
     65      -0.2358      1.00000
     66      -0.0172      1.00000
     67       0.0597      1.00000
     68       0.1691      0.96657
     69       0.3051      0.02198
     70       0.3887      0.00001
     71       0.7011      0.00000
     72       1.7017      0.00000
     73       2.2675      0.00000
     74       2.3306      0.00000
     75       2.3462      0.00000
     76       3.1280      0.00000
     77       3.1687      0.00000
     78       4.2829      0.00000
     79       4.7844      0.00000
     80       4.9446      0.00000
     81       5.1116      0.00000
     82       5.8215      0.00000
     83       6.4197      0.00000
     84       6.8795      0.00000
     85       7.4629      0.00000
     86       7.6187      0.00000
     87       7.6875      0.00000
     88       7.7204      0.00000
     89       7.7494      0.00000
     90       8.0664      0.00000
     91       8.1496      0.00000
     92       8.2251      0.00000
     93       8.5120      0.00000
     94       8.8419      0.00000
     95       9.2188      0.00000
     96       9.5833      0.00000
     97       9.6670      0.00000
     98       9.6937      0.00000
     99       9.7797      0.00000
    100      10.0259      0.00000
    101      10.1076      0.00000
    102      10.3600      0.00000
    103      10.5566      0.00000
    104      10.8081      0.00000
    105      11.0538      0.00000
    106      11.3682      0.00000
    107      11.5533      0.00000
    108      11.8051      0.00000
    109      11.9625      0.00000
    110      12.3080      0.00000
    111      12.6021      0.00000
    112      12.6873      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9860      1.00000
      2     -16.2457      1.00000
      3      -8.2211      1.00000
      4      -7.1549      1.00000
      5      -7.1249      1.00000
      6      -6.1688      1.00000
      7      -5.8894      1.00000
      8      -5.8458      1.00000
      9      -5.6254      1.00000
     10      -5.4646      1.00000
     11      -5.3794      1.00000
     12      -5.2865      1.00000
     13      -5.2630      1.00000
     14      -5.1029      1.00000
     15      -5.0676      1.00000
     16      -4.7742      1.00000
     17      -4.7362      1.00000
     18      -4.5598      1.00000
     19      -4.5077      1.00000
     20      -4.4242      1.00000
     21      -4.3781      1.00000
     22      -4.0752      1.00000
     23      -4.0135      1.00000
     24      -3.9465      1.00000
     25      -3.9337      1.00000
     26      -3.8628      1.00000
     27      -3.7915      1.00000
     28      -3.5822      1.00000
     29      -3.4883      1.00000
     30      -3.3876      1.00000
     31      -3.2605      1.00000
     32      -3.1766      1.00000
     33      -3.1467      1.00000
     34      -3.0827      1.00000
     35      -2.9977      1.00000
     36      -2.8436      1.00000
     37      -2.8365      1.00000
     38      -2.8144      1.00000
     39      -2.7520      1.00000
     40      -2.7294      1.00000
     41      -2.7066      1.00000
     42      -2.5619      1.00000
     43      -2.4487      1.00000
     44      -2.3789      1.00000
     45      -2.2768      1.00000
     46      -2.0207      1.00000
     47      -1.8979      1.00000
     48      -1.8649      1.00000
     49      -1.8161      1.00000
     50      -1.6552      1.00000
     51      -1.6003      1.00000
     52      -1.5367      1.00000
     53      -1.5312      1.00000
     54      -1.4281      1.00000
     55      -1.3764      1.00000
     56      -1.3669      1.00000
     57      -1.2366      1.00000
     58      -1.1062      1.00000
     59      -1.0366      1.00000
     60      -0.7030      1.00000
     61      -0.6464      1.00000
     62      -0.5950      1.00000
     63      -0.5410      1.00000
     64      -0.3832      1.00000
     65      -0.2822      1.00000
     66       0.0072      1.00000
     67       0.0669      1.00000
     68       0.1881      0.90250
     69       0.3220      0.00634
     70       0.3797      0.00002
     71       0.6601      0.00000
     72       1.7386      0.00000
     73       2.2075      0.00000
     74       2.3100      0.00000
     75       2.3466      0.00000
     76       3.1083      0.00000
     77       3.1814      0.00000
     78       4.4187      0.00000
     79       4.6897      0.00000
     80       4.9468      0.00000
     81       5.1393      0.00000
     82       5.6892      0.00000
     83       6.3809      0.00000
     84       6.9868      0.00000
     85       7.5139      0.00000
     86       7.5681      0.00000
     87       7.6190      0.00000
     88       7.6736      0.00000
     89       7.7818      0.00000
     90       8.1366      0.00000
     91       8.1919      0.00000
     92       8.2210      0.00000
     93       8.5632      0.00000
     94       8.9570      0.00000
     95       9.1954      0.00000
     96       9.5424      0.00000
     97       9.6870      0.00000
     98       9.8343      0.00000
     99       9.8728      0.00000
    100      10.0369      0.00000
    101      10.0964      0.00000
    102      10.3917      0.00000
    103      10.5464      0.00000
    104      10.8402      0.00000
    105      11.1573      0.00000
    106      11.3681      0.00000
    107      11.6025      0.00000
    108      11.6798      0.00000
    109      11.7646      0.00000
    110      12.2740      0.00000
    111      12.5443      0.00000
    112      12.6537      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
 -6.625   0.004  -0.002  -0.007  -0.001  -6.724   0.003  -0.002
  0.004  -6.446   0.003  -0.003  -0.012   0.003  -6.550   0.003
 -0.002   0.003  -6.431   0.005  -0.002  -0.002   0.003  -6.536
 -0.007  -0.003   0.005  -6.448   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.623  -0.001  -0.012  -0.002
 -6.724   0.003  -0.002  -0.007  -0.001  -6.806   0.003  -0.002
  0.003  -6.550   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.536   0.004  -0.002  -0.002   0.003  -6.624
 -0.007  -0.003   0.004  -6.552   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.722  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.606   0.004   0.003  -0.006   0.001  -6.705   0.004   0.003
  0.004  -6.431   0.003  -0.001  -0.011   0.004  -6.536   0.003
  0.003   0.003  -6.409   0.005   0.001   0.003   0.003  -6.514
 -0.006  -0.001   0.005  -6.432   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.606   0.001  -0.011   0.001
 -6.705   0.004   0.003  -0.006   0.001  -6.788   0.004   0.003
  0.004  -6.536   0.003  -0.001  -0.011   0.004  -6.624   0.003
  0.003   0.003  -6.514   0.005   0.001   0.003   0.003  -6.603
 -0.006  -0.001   0.005  -6.536   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.706   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.538   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.627   0.075  -0.069  -0.198  -0.003  -2.689  -0.048   0.047   0.029   0.029  -0.011  -0.279  -0.005  -0.001   0.021
 -0.041   0.075   4.490   0.111  -0.032   0.029  -0.049  -2.938  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.069   0.111   4.557   0.006   0.027   0.047  -0.071  -2.641  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.198  -0.032   0.006   2.549   0.002   0.017   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.705  -0.003   0.029   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.689  -0.049   0.047   0.017   0.002   2.637   0.032  -0.032   0.102  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.938  -0.071   0.021  -0.019   0.032   3.166   0.047  -0.015  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.641  -0.004   0.104  -0.032   0.047   2.604   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.029   0.022  -0.002  -1.712  -0.002   0.102  -0.015   0.001   2.468   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.005  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.019   0.144   0.026   0.056  -0.115  -0.012  -0.088  -0.016  -0.038   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.019   0.059   0.008   0.027   0.012  -0.013  -0.033  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.144   0.008   0.188   0.009   0.081  -0.096  -0.005  -0.109  -0.006  -0.055   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.006  -0.052  -0.004  -0.002  -0.001  -0.000   0.001   0.001  -0.000
  0.056   0.012   0.081   0.006   0.119  -0.038  -0.007  -0.050  -0.003  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.115  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.033  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.109  -0.006  -0.050   0.057   0.003   0.058   0.003   0.032  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.003   0.010   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.038  -0.008  -0.055  -0.004  -0.072   0.026   0.004   0.032   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.001  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.106        -0.025
    CHARGE:  cpu time      0.3765: real time      0.3766
    FORLOC:  cpu time      0.0140: real time      0.0139
    FORNL :  cpu time      1.8823: real time      1.8826
    STRESS:  cpu time      3.1614: real time      3.1619
    FORCOR:  cpu time      0.0458: real time      0.0458
    FORHAR:  cpu time      0.0090: real time      0.0090
    MIXING:  cpu time      0.0864: real time      0.0864
    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   289.56963   289.56963   289.56963
  Ewald   35314.07957 35303.44276-42094.01170   129.95726   106.35311    98.41172
  Hartree 37502.16100 37519.33879-36582.66315    77.48123    54.18042    47.26664
  E(xc)    -592.05534  -592.21791  -598.16812     0.18118     0.22839     0.20592
  Local  -75134.10658-75148.78520 76232.38307  -193.66175  -148.14827  -133.39535
  n-local    -3.43635    -2.05872    -3.86930     3.94127     1.37170     1.36511
  augment   629.26393   629.19106   672.99413    -2.48864    -1.35256    -1.47371
  Kinetic  1975.08545  1981.81467  2093.70447   -15.73896   -12.56786   -12.40877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43869   -19.70491     9.93903    -0.32840     0.06492    -0.02844
  in kB     -57.00742   -57.78818    29.14797    -0.96310     0.19039    -0.08340
  external pressure =      -28.55 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
 -----------------------------------------------------------------------------------------------
   0.127E+00 0.371E-01 0.192E+04   -.141E+00 -.415E-01 -.192E+04   0.921E-02 0.161E-02 -.120E+01   -.625E-03 -.227E-03 -.390E-02
   -.729E-01 0.869E-01 0.192E+04   0.139E+00 -.842E-01 -.192E+04   -.554E-01 0.377E-03 -.109E+01   0.623E-03 -.727E-03 -.353E-02
   0.772E-01 -.889E-01 0.192E+04   -.381E-01 0.143E+00 -.192E+04   -.179E-01 -.402E-01 -.128E+01   -.433E-03 0.833E-03 -.354E-02
   -.112E-01 0.250E-01 0.192E+04   0.356E-01 -.196E-01 -.192E+04   -.378E-01 -.580E-02 -.207E+01   0.431E-03 0.102E-03 -.300E-02
   0.436E+00 0.256E+01 0.216E+03   -.443E+00 -.284E+01 -.215E+03   0.229E-01 0.235E+00 0.102E+01   -.305E-03 -.466E-03 -.811E-02
   0.511E+00 -.834E+00 0.216E+03   -.464E+00 0.816E+00 -.216E+03   -.606E-01 0.370E-01 0.106E+01   0.319E-03 -.374E-03 -.810E-02
   -.265E+01 -.340E+00 0.214E+03   0.295E+01 0.557E+00 -.214E+03   -.264E+00 -.256E+00 0.100E+01   0.739E-06 0.646E-03 -.826E-02
   0.348E+01 -.413E+00 0.216E+03   -.370E+01 0.557E+00 -.215E+03   0.159E+00 -.128E+00 0.998E+00   -.570E-04 0.306E-03 -.810E-02
   0.153E+02 0.131E+02 -.133E+04   -.153E+02 -.130E+02 0.134E+04   -.210E-01 -.437E-01 -.109E+01   0.698E-03 -.246E-03 -.398E-02
   -.131E+02 0.428E+01 -.145E+04   0.130E+02 -.439E+01 0.145E+04   0.753E-01 0.119E+00 0.348E+00   0.147E-02 -.153E-02 -.321E-02
   -.804E+01 -.180E+02 -.145E+04   0.799E+01 0.181E+02 0.145E+04   0.496E-01 -.144E+00 0.115E+01   0.412E-04 -.286E-02 -.596E-03
   0.600E+01 -.114E+01 -.146E+04   -.596E+01 0.113E+01 0.146E+04   -.409E-01 0.207E-01 0.771E+00   0.165E-03 -.357E-02 -.262E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.671E+01   -.191E-03 0.199E-03 0.664E-03
   -.705E+02 -.162E+03 -.135E+04   0.529E+02 0.203E+03 0.136E+04   0.176E+02 -.411E+02 -.161E+02   -.271E-04 0.183E-02 -.181E-03
   -.875E+02 0.255E+02 -.217E+03   0.950E+02 -.287E+02 0.217E+03   -.743E+01 0.319E+01 -.157E+00   0.704E-04 0.824E-04 0.355E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.962E+01 0.234E+02   0.000E+00 -.497E-13 0.111E-11   0.336E+02 -.961E+01 -.234E+02   0.218E-02 -.601E-02 -.561E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004547     -0.003105     -1.025157
      4.15779      0.80017      8.00000         0.011492      0.002386     -0.941020
      2.77186      3.20067      8.00000         0.020788      0.014758     -1.058676
      5.54372      3.20067      8.00000        -0.012932     -0.000312     -1.478373
      5.54372      1.60033     10.26321         0.015999     -0.046196      1.187549
      2.77186      1.60033     10.26321        -0.013673      0.018684      1.014564
      6.92965      4.00083     10.26321         0.045421     -0.038197      1.184551
      4.15779      4.00083     10.26321        -0.059106      0.015572      1.127135
      8.27067      4.77992     12.75477        -0.002949      0.008901     -0.004166
      5.50213      4.77451     12.66100        -0.001527      0.011577     -0.001469
      6.88406      2.37581     12.67867        -0.002268      0.006853     -0.004232
      4.11692      2.37872     12.66644        -0.002242      0.005759     -0.002247
      8.24665      4.69316     14.77734         0.006505     -0.000939     -0.003164
      0.71464      0.90533     15.39120         0.002655      0.005767     -0.008204
      1.61640      0.50238     15.40061        -0.003618     -0.001507      0.012910
 -----------------------------------------------------------------------------------
    total drift:                               -0.000633      0.000188     -0.000290


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73736632 eV

  energy  without entropy=      -84.71330027  energy(sigma->0) =      -84.72533330
 d Force = 0.7102092E-04[ 0.591E-04, 0.829E-04]  d Energy = 0.6634117E-04 0.468E-05
 d Force =-0.3171162E+01[-0.317E+01,-0.317E+01]  d Ewald  =-0.3171163E+01 0.114E-05
 


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


    POTLOK:  cpu time      2.3228: real time      2.3234


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.675E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.5186
 eigenvalue spectrum of G is  4.2759  4.2759  8.0040


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


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.3254: real time      0.3255
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2988: real time      0.2989
     LOOP+:  cpu time     38.1670: real time     38.1770


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




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


    POTLOK:  cpu time      0.0894: real time      0.0896
    SETDIJ:  cpu time      2.1641: real time      2.1648
     EDDAV:  cpu time      1.3144: real time      1.3147
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2895: real time      0.2900
    MIXING:  cpu time      0.0652: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time      3.9233: real time      3.9249

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1510781E-04  (-0.1930203E-03)
 number of electron     133.0000010 magnetization       1.1145925
 augmentation part       38.4826659 magnetization       0.5752258

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006402 electrons x Angstroem
 Tr[quadrupol]      -642.369767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.147463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79042E-03    rms(broyden)= 0.78689E-03
  rms(prec ) = 0.80801E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71708938
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.63274808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70334559
  PAW double counting   =     11453.42961177   -11148.89892114
  entropy T*S    EENTRO =        -0.02407534
  eigenvalues    EBANDS =      -484.99183157
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738152 eV

  energy without entropy =      -84.71330618  energy(sigma->0) =      -84.72534385


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




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


    POTLOK:  cpu time      0.0987: real time      0.0987
    SETDIJ:  cpu time      2.1486: real time      2.1495
     EDDAV:  cpu time      1.2800: real time      1.2804
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2991: real time      0.2992
    MIXING:  cpu time      0.0664: real time      0.0664
    --------------------------------------------
      LOOP:  cpu time      3.8934: real time      3.8948

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2520952E-05  (-0.3039217E-05)
 number of electron     133.0000010 magnetization       1.1146066
 augmentation part       38.4826656 magnetization       0.5754287

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006385 electrons x Angstroem
 Tr[quadrupol]      -642.370345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.147049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57044E-03    rms(broyden)= 0.57021E-03
  rms(prec ) = 0.62574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5565
  0.5565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71667613
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.64802012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70346108
  PAW double counting   =     11453.47880112   -11148.94839239
  entropy T*S    EENTRO =        -0.02406247
  eigenvalues    EBANDS =      -484.97599526
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738404 eV

  energy without entropy =      -84.71332157  energy(sigma->0) =      -84.72535281


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




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


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.1666: real time      2.1695
     EDDAV:  cpu time      1.3774: real time      1.3791
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2761: real time      0.2762
    MIXING:  cpu time      0.0669: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      3.9885: real time      3.9932

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1232540E-05  (-0.3305589E-06)
 number of electron     133.0000010 magnetization       1.1146465
 augmentation part       38.4826909 magnetization       0.5751422

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006595 electrons x Angstroem
 Tr[quadrupol]      -642.370501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.151904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77799E-03    rms(broyden)= 0.77797E-03
  rms(prec ) = 0.96446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  0.9848  0.2594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72153060
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.64550124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70344436
  PAW double counting   =     11453.48932145   -11148.95898822
  entropy T*S    EENTRO =        -0.02409103
  eigenvalues    EBANDS =      -484.98324906
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738528 eV

  energy without entropy =      -84.71329425  energy(sigma->0) =      -84.72533976


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




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


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.1615: real time      2.1622
     EDDAV:  cpu time      1.2556: real time      1.2559
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2781: real time      0.2781
    MIXING:  cpu time      0.0683: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      3.8654: real time      3.8666

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5316469E-06  (-0.2798682E-06)
 number of electron     133.0000010 magnetization       1.1146999
 augmentation part       38.4826672 magnetization       0.5753151

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006439 electrons x Angstroem
 Tr[quadrupol]      -642.370722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.148308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30842E-03    rms(broyden)= 0.30839E-03
  rms(prec ) = 0.37145E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  1.2253  0.5108  0.2260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71793429
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.65356166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70347834
  PAW double counting   =     11453.50060570   -11148.97033216
  entropy T*S    EENTRO =        -0.02407191
  eigenvalues    EBANDS =      -484.97158521
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738475 eV

  energy without entropy =      -84.71331283  energy(sigma->0) =      -84.72534879


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




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


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.1783: real time      2.1786
     EDDAV:  cpu time      1.0648: real time      1.0650
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2721: real time      0.2722
    MIXING:  cpu time      0.0699: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time      3.6858: real time      3.6865

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.3101813E-06  (-0.1402466E-06)
 number of electron     133.0000010 magnetization       1.1147732
 augmentation part       38.4826586 magnetization       0.5755019

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006593 electrons x Angstroem
 Tr[quadrupol]      -642.371161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.151845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32489E-03    rms(broyden)= 0.32486E-03
  rms(prec ) = 0.44197E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8843
  2.1167  0.9155  0.3200  0.1852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72147097
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.65960767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70346021
  PAW double counting   =     11453.51151517   -11148.98131450
  entropy T*S    EENTRO =        -0.02407385
  eigenvalues    EBANDS =      -484.96898327
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738506 eV

  energy without entropy =      -84.71331121  energy(sigma->0) =      -84.72534813


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




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


    POTLOK:  cpu time      0.0993: real time      0.0994
    SETDIJ:  cpu time      2.1783: real time      2.1790
     EDDAV:  cpu time      1.1293: real time      1.1295
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2721: real time      0.2722
    MIXING:  cpu time      0.0708: real time      0.0709
    --------------------------------------------
      LOOP:  cpu time      3.7505: real time      3.7516

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.7445560E-06  (-0.5592074E-07)
 number of electron     133.0000010 magnetization       1.1148061
 augmentation part       38.4826749 magnetization       0.5754192

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006588 electrons x Angstroem
 Tr[quadrupol]      -642.371638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.151741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13059E-03    rms(broyden)= 0.13057E-03
  rms(prec ) = 0.14356E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8516
  2.3897  0.9418  0.4117  0.3313  0.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72136750
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.66902383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70353148
  PAW double counting   =     11453.52251328   -11148.99246348
  entropy T*S    EENTRO =        -0.02407524
  eigenvalues    EBANDS =      -484.95938336
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738580 eV

  energy without entropy =      -84.71331056  energy(sigma->0) =      -84.72534818


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




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


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      2.1825: real time      2.1852
     EDDAV:  cpu time      1.0757: real time      1.0760
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2936: real time      0.2937
    MIXING:  cpu time      0.0712: real time      0.0712
    --------------------------------------------
      LOOP:  cpu time      3.7251: real time      3.7285

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2783490E-06  (-0.9096905E-08)
 number of electron     133.0000010 magnetization       1.1148285
 augmentation part       38.4826658 magnetization       0.5754906

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006617 electrons x Angstroem
 Tr[quadrupol]      -642.371854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.152394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57818E-04    rms(broyden)= 0.57816E-04
  rms(prec ) = 0.75081E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.4204  0.7917  0.7917  0.1836  0.3148  0.3871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72202066
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.67269782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70354411
  PAW double counting   =     11453.52469790   -11148.99466324
  entropy T*S    EENTRO =        -0.02407257
  eigenvalues    EBANDS =      -484.95636298
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738608 eV

  energy without entropy =      -84.71331351  energy(sigma->0) =      -84.72534979


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




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


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.2156: real time      2.2181
     EDDAV:  cpu time      1.0521: real time      1.0539
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2929: real time      0.2934
    MIXING:  cpu time      0.0728: real time      0.0728
    --------------------------------------------
      LOOP:  cpu time      3.7353: real time      3.7402

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3986133E-06  (-0.1026978E-08)
 number of electron     133.0000010 magnetization       1.1148649
 augmentation part       38.4826627 magnetization       0.5755007

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006638 electrons x Angstroem
 Tr[quadrupol]      -642.372025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.152887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50970E-04    rms(broyden)= 0.50968E-04
  rms(prec ) = 0.72446E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8416
  2.4117  1.0277  1.0277  0.5404  0.1837  0.3922  0.3078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72251277
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.67534045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70354402
  PAW double counting   =     11453.52388343   -11148.99384544
  entropy T*S    EENTRO =        -0.02407381
  eigenvalues    EBANDS =      -484.95421485
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738648 eV

  energy without entropy =      -84.71331267  energy(sigma->0) =      -84.72534957


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




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


    POTLOK:  cpu time      0.0994: real time      0.0994
    SETDIJ:  cpu time      2.1860: real time      2.1866
     EDDAV:  cpu time      1.0588: real time      1.0591
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3045: real time      0.3045
    MIXING:  cpu time      0.0747: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time      3.7240: real time      3.7250

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.5333495E-06  (-0.4345489E-09)
 number of electron     133.0000010 magnetization       1.1149105
 augmentation part       38.4826658 magnetization       0.5755402

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006663 electrons x Angstroem
 Tr[quadrupol]      -642.372250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.153459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39267E-04    rms(broyden)= 0.39267E-04
  rms(prec ) = 0.56357E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8841
  2.4366  1.2918  1.2918  0.7358  0.1837  0.4379  0.3851  0.3105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72308519
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.67872966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70355920
  PAW double counting   =     11453.52197119   -11148.99193671
  entropy T*S    EENTRO =        -0.02407358
  eigenvalues    EBANDS =      -484.95141051
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738701 eV

  energy without entropy =      -84.71331343  energy(sigma->0) =      -84.72535022


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




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


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      2.1728: real time      2.1732
     EDDAV:  cpu time      1.0602: real time      1.0605
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2827: real time      0.2828
    MIXING:  cpu time      0.0752: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time      3.7010: real time      3.7018

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.5830370E-06  (-0.4201461E-09)
 number of electron     133.0000010 magnetization       1.1149541
 augmentation part       38.4826665 magnetization       0.5755816

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006694 electrons x Angstroem
 Tr[quadrupol]      -642.372527

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.154166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26883E-04    rms(broyden)= 0.26882E-04
  rms(prec ) = 0.39634E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9404
  2.5740  1.9438  1.0237  1.0237  0.6289  0.1837  0.3108  0.4089  0.3660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72379217
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.68291971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70357927
  PAW double counting   =     11453.52074773   -11148.99071669
  entropy T*S    EENTRO =        -0.02407349
  eigenvalues    EBANDS =      -484.94794474
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738759 eV

  energy without entropy =      -84.71331410  energy(sigma->0) =      -84.72535085


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




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


    POTLOK:  cpu time      0.1018: real time      0.1020
    SETDIJ:  cpu time      2.1858: real time      2.1870
     EDDAV:  cpu time      1.0623: real time      1.0625
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2765: real time      0.2765
    MIXING:  cpu time      0.0775: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time      3.7046: real time      3.7062

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.5044567E-06  (-0.2399056E-09)
 number of electron     133.0000010 magnetization       1.1149889
 augmentation part       38.4826640 magnetization       0.5756102

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006724 electrons x Angstroem
 Tr[quadrupol]      -642.372795

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.154880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20854E-04    rms(broyden)= 0.20854E-04
  rms(prec ) = 0.31491E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9579
  2.7151  2.2538  1.0527  1.0527  0.7645  0.1837  0.4959  0.4050  0.3096  0.3463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72450559
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.68675514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70359135
  PAW double counting   =     11453.52002016   -11148.98998582
  entropy T*S    EENTRO =        -0.02407322
  eigenvalues    EBANDS =      -484.94483889
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738810 eV

  energy without entropy =      -84.71331488  energy(sigma->0) =      -84.72535149


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




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


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.1972: real time      2.2001
     EDDAV:  cpu time      1.0634: real time      1.0640
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2790: real time      0.2791
    MIXING:  cpu time      0.0909: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time      3.7313: real time      3.7350

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3564928E-06  (-0.1396882E-09)
 number of electron     133.0000010 magnetization       1.1150482
 augmentation part       38.4826644 magnetization       0.5756618

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006748 electrons x Angstroem
 Tr[quadrupol]      -642.373003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.155424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18815E-04    rms(broyden)= 0.18815E-04
  rms(prec ) = 0.26659E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0407
  3.3280  2.3869  1.2938  1.2938  0.8486  0.1837  0.5713  0.5027  0.3087  0.3678
  0.3617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72505048
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.68952949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70360024
  PAW double counting   =     11453.51923224   -11148.98919631
  entropy T*S    EENTRO =        -0.02407336
  eigenvalues    EBANDS =      -484.94262012
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738845 eV

  energy without entropy =      -84.71331509  energy(sigma->0) =      -84.72535177


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




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


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.1971: real time      2.1994
     EDDAV:  cpu time      1.0552: real time      1.0555
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2709: real time      0.2710
    MIXING:  cpu time      0.0933: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time      3.7291: real time      3.7320

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.4719841E-06  (-0.2853287E-09)
 number of electron     133.0000010 magnetization       1.1150863
 augmentation part       38.4826656 magnetization       0.5756874

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006787 electrons x Angstroem
 Tr[quadrupol]      -642.373355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.156314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14415E-04    rms(broyden)= 0.14415E-04
  rms(prec ) = 0.17669E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1951
  5.0867  2.4612  1.4578  1.4578  0.8924  0.7433  0.1837  0.5573  0.4630  0.3096
  0.3838  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72593960
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.69411509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70361775
  PAW double counting   =     11453.51824556   -11148.98821040
  entropy T*S    EENTRO =        -0.02407349
  eigenvalues    EBANDS =      -484.93894071
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738893 eV

  energy without entropy =      -84.71331543  energy(sigma->0) =      -84.72535218


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




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


    POTLOK:  cpu time      0.1082: real time      0.1083
    SETDIJ:  cpu time      2.1790: real time      2.1796
     EDDAV:  cpu time      1.0542: real time      1.0544
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2705: real time      0.2707
    MIXING:  cpu time      0.0949: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time      3.7075: real time      3.7086

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1504523E-06  (-0.1480651E-09)
 number of electron     133.0000010 magnetization       1.1150993
 augmentation part       38.4826648 magnetization       0.5756991

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006810 electrons x Angstroem
 Tr[quadrupol]      -642.373582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.156847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67058E-05    rms(broyden)= 0.67056E-05
  rms(prec ) = 0.80305E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2584
  6.3925  2.4882  1.5815  1.3011  0.9521  0.9521  0.1837  0.5540  0.5283  0.3893
  0.3893  0.3096  0.3371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72647302
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.69695642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70362625
  PAW double counting   =     11453.51811527   -11148.98807950
  entropy T*S    EENTRO =        -0.02407321
  eigenvalues    EBANDS =      -484.93664236
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738908 eV

  energy without entropy =      -84.71331586  energy(sigma->0) =      -84.72535247


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




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


    POTLOK:  cpu time      0.1089: real time      0.1089
    SETDIJ:  cpu time      2.1629: real time      2.1634
     EDDAV:  cpu time      1.0682: real time      1.0685
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3406: real time      3.3414

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.3392779E-07  (-0.2687362E-10)
 number of electron     133.0000010 magnetization       1.1150993
 augmentation part       38.4826648 magnetization       0.5756991

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006816 electrons x Angstroem
 Tr[quadrupol]      -642.373659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.156997 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72662323
  Ewald energy   TEWEN  =     28524.38418851
  -Hartree energ DENC   =    -38439.69780081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70362752
  PAW double counting   =     11453.51830296   -11148.98826667
  entropy T*S    EENTRO =        -0.02407314
  eigenvalues    EBANDS =      -484.93595006
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73738911 eV

  energy without entropy =      -84.71331597  energy(sigma->0) =      -84.72535254


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




 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 -73.5540       2 -73.5719       3 -73.5765       4 -73.5858       5 -73.9470
       6 -73.7853       7 -73.9358       8 -73.9497       9 -74.4404      10 -73.4805
      11 -73.5047      12 -73.4466      13 -76.5495      14 -76.9649      15 -39.8216
 
 
 
 E-fermi :   0.2344     XC(G=0):  -5.8549     alpha+bet : -5.8270

 val. band max:        0.2128022926   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2344705105   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216682179
 Fermi energy:         0.2343663688

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9932      1.00000
      2     -16.2516      1.00000
      3      -9.0185      1.00000
      4      -8.2084      1.00000
      5      -7.3820      1.00000
      6      -6.9007      1.00000
      7      -6.4448      1.00000
      8      -6.4060      1.00000
      9      -6.3995      1.00000
     10      -6.2367      1.00000
     11      -6.1778      1.00000
     12      -6.1732      1.00000
     13      -6.0240      1.00000
     14      -5.7718      1.00000
     15      -5.7423      1.00000
     16      -5.7237      1.00000
     17      -5.6750      1.00000
     18      -5.5585      1.00000
     19      -5.5220      1.00000
     20      -5.3708      1.00000
     21      -4.2200      1.00000
     22      -4.0029      1.00000
     23      -3.9668      1.00000
     24      -3.8030      1.00000
     25      -3.7842      1.00000
     26      -3.7449      1.00000
     27      -3.5953      1.00000
     28      -3.4640      1.00000
     29      -3.4615      1.00000
     30      -3.1525      1.00000
     31      -3.1402      1.00000
     32      -3.0339      1.00000
     33      -3.0289      1.00000
     34      -2.9515      1.00000
     35      -2.7311      1.00000
     36      -2.7064      1.00000
     37      -2.6659      1.00000
     38      -2.5201      1.00000
     39      -2.2219      1.00000
     40      -2.0945      1.00000
     41      -1.9859      1.00000
     42      -1.5001      1.00000
     43      -1.3443      1.00000
     44      -1.2593      1.00000
     45      -1.2491      1.00000
     46      -1.2109      1.00000
     47      -1.1980      1.00000
     48      -1.1739      1.00000
     49      -1.0126      1.00000
     50      -0.8532      1.00000
     51      -0.6151      1.00000
     52      -0.5421      1.00000
     53      -0.3937      1.00000
     54      -0.2071      1.00000
     55      -0.1791      1.00000
     56      -0.0961      1.00000
     57      -0.0351      1.00000
     58      -0.0223      1.00000
     59       0.0362      1.00000
     60       0.0737      1.00000
     61       0.2128      0.72904
     62       0.2345      0.49882
     63       0.2450      0.38209
     64       0.4115      0.00000
     65       0.4201      0.00000
     66       0.5029      0.00000
     67       0.5596      0.00000
     68       0.5619      0.00000
     69       0.5650      0.00000
     70       0.6268      0.00000
     71       1.1536      0.00000
     72       1.2335      0.00000
     73       1.3578      0.00000
     74       1.6504      0.00000
     75       2.7353      0.00000
     76       2.8880      0.00000
     77       2.9280      0.00000
     78       2.9626      0.00000
     79       2.9734      0.00000
     80       3.0089      0.00000
     81       4.5552      0.00000
     82       5.4580      0.00000
     83       5.8439      0.00000
     84       5.9751      0.00000
     85       6.0556      0.00000
     86       6.1353      0.00000
     87       6.2277      0.00000
     88       6.2984      0.00000
     89       6.4827      0.00000
     90       6.5890      0.00000
     91       6.9796      0.00000
     92       7.0662      0.00000
     93       7.8290      0.00000
     94       7.9803      0.00000
     95       8.6845      0.00000
     96       9.3474      0.00000
     97       9.6796      0.00000
     98       9.9691      0.00000
     99      10.0946      0.00000
    100      10.5239      0.00000
    101      10.7879      0.00000
    102      10.8929      0.00000
    103      11.0479      0.00000
    104      11.2415      0.00000
    105      11.3028      0.00000
    106      11.3143      0.00000
    107      11.3836      0.00000
    108      11.7061      0.00000
    109      11.8034      0.00000
    110      11.9797      0.00000
    111      12.1588      0.00000
    112      12.2294      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9923      1.00000
      2     -16.2544      1.00000
      3      -8.2330      1.00000
      4      -7.1902      1.00000
      5      -7.1399      1.00000
      6      -6.2203      1.00000
      7      -5.9184      1.00000
      8      -5.8107      1.00000
      9      -5.6681      1.00000
     10      -5.5338      1.00000
     11      -5.4497      1.00000
     12      -5.3353      1.00000
     13      -5.2991      1.00000
     14      -5.1585      1.00000
     15      -5.1024      1.00000
     16      -4.8582      1.00000
     17      -4.8343      1.00000
     18      -4.6171      1.00000
     19      -4.5443      1.00000
     20      -4.4448      1.00000
     21      -4.4189      1.00000
     22      -4.1085      1.00000
     23      -4.0745      1.00000
     24      -4.0117      1.00000
     25      -3.9755      1.00000
     26      -3.8973      1.00000
     27      -3.8513      1.00000
     28      -3.6230      1.00000
     29      -3.5406      1.00000
     30      -3.4177      1.00000
     31      -3.2780      1.00000
     32      -3.2101      1.00000
     33      -3.1761      1.00000
     34      -3.1172      1.00000
     35      -3.0247      1.00000
     36      -2.9426      1.00000
     37      -2.8846      1.00000
     38      -2.8517      1.00000
     39      -2.7819      1.00000
     40      -2.7497      1.00000
     41      -2.7226      1.00000
     42      -2.6195      1.00000
     43      -2.4905      1.00000
     44      -2.4359      1.00000
     45      -2.3596      1.00000
     46      -2.0671      1.00000
     47      -1.9924      1.00000
     48      -1.9806      1.00000
     49      -1.9029      1.00000
     50      -1.7070      1.00000
     51      -1.6754      1.00000
     52      -1.5758      1.00000
     53      -1.5640      1.00000
     54      -1.4626      1.00000
     55      -1.4179      1.00000
     56      -1.2976      1.00000
     57      -1.2787      1.00000
     58      -1.1522      1.00000
     59      -0.9817      1.00000
     60      -0.8430      1.00000
     61      -0.7412      1.00000
     62      -0.6621      1.00000
     63      -0.6002      1.00000
     64      -0.4283      1.00000
     65      -0.3090      1.00000
     66      -0.0496      1.00000
     67      -0.0185      1.00000
     68       0.1252      0.99899
     69       0.2113      0.74303
     70       0.2857      0.07330
     71       0.6739      0.00000
     72       1.6226      0.00000
     73       2.1760      0.00000
     74       2.2421      0.00000
     75       2.2802      0.00000
     76       3.0583      0.00000
     77       3.1426      0.00000
     78       4.4675      0.00000
     79       4.8147      0.00000
     80       4.9773      0.00000
     81       5.0231      0.00000
     82       5.7595      0.00000
     83       6.2848      0.00000
     84       7.0391      0.00000
     85       7.4098      0.00000
     86       7.5656      0.00000
     87       7.6254      0.00000
     88       7.6436      0.00000
     89       7.7035      0.00000
     90       8.1006      0.00000
     91       8.1534      0.00000
     92       8.1714      0.00000
     93       8.3390      0.00000
     94       8.8727      0.00000
     95       9.0812      0.00000
     96       9.5802      0.00000
     97       9.6385      0.00000
     98       9.6723      0.00000
     99       9.7580      0.00000
    100       9.9928      0.00000
    101      10.1039      0.00000
    102      10.1670      0.00000
    103      10.5538      0.00000
    104      10.7582      0.00000
    105      10.9295      0.00000
    106      11.1527      0.00000
    107      11.6214      0.00000
    108      11.6588      0.00000
    109      11.8925      0.00000
    110      12.2291      0.00000
    111      12.4777      0.00000
    112      12.6065      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9916      1.00000
      2     -16.2607      1.00000
      3      -8.2103      1.00000
      4      -7.1770      1.00000
      5      -7.1389      1.00000
      6      -6.1701      1.00000
      7      -5.9229      1.00000
      8      -5.8594      1.00000
      9      -5.5883      1.00000
     10      -5.4973      1.00000
     11      -5.4423      1.00000
     12      -5.3311      1.00000
     13      -5.3291      1.00000
     14      -5.1692      1.00000
     15      -5.1230      1.00000
     16      -4.8565      1.00000
     17      -4.8355      1.00000
     18      -4.6011      1.00000
     19      -4.5459      1.00000
     20      -4.4530      1.00000
     21      -4.4272      1.00000
     22      -4.1343      1.00000
     23      -4.0546      1.00000
     24      -4.0217      1.00000
     25      -3.9647      1.00000
     26      -3.9443      1.00000
     27      -3.8523      1.00000
     28      -3.6620      1.00000
     29      -3.5374      1.00000
     30      -3.4494      1.00000
     31      -3.2901      1.00000
     32      -3.2243      1.00000
     33      -3.2048      1.00000
     34      -3.1491      1.00000
     35      -3.0357      1.00000
     36      -2.8900      1.00000
     37      -2.8529      1.00000
     38      -2.8067      1.00000
     39      -2.7809      1.00000
     40      -2.7554      1.00000
     41      -2.7315      1.00000
     42      -2.6051      1.00000
     43      -2.5102      1.00000
     44      -2.4282      1.00000
     45      -2.3448      1.00000
     46      -2.0121      1.00000
     47      -1.9927      1.00000
     48      -1.9362      1.00000
     49      -1.8344      1.00000
     50      -1.7794      1.00000
     51      -1.6620      1.00000
     52      -1.5754      1.00000
     53      -1.5562      1.00000
     54      -1.4720      1.00000
     55      -1.4503      1.00000
     56      -1.3956      1.00000
     57      -1.2918      1.00000
     58      -1.1599      1.00000
     59      -1.1141      1.00000
     60      -0.7237      1.00000
     61      -0.7118      1.00000
     62      -0.6600      1.00000
     63      -0.6088      1.00000
     64      -0.4674      1.00000
     65      -0.2950      1.00000
     66      -0.0636      1.00000
     67      -0.0018      1.00000
     68       0.1033      0.99990
     69       0.1852      0.91765
     70       0.3057      0.02184
     71       0.6426      0.00000
     72       1.6527      0.00000
     73       2.2136      0.00000
     74       2.2635      0.00000
     75       2.2896      0.00000
     76       3.0999      0.00000
     77       3.1416      0.00000
     78       4.2685      0.00000
     79       4.7591      0.00000
     80       4.9097      0.00000
     81       5.0814      0.00000
     82       5.7954      0.00000
     83       6.4055      0.00000
     84       6.8583      0.00000
     85       7.4251      0.00000
     86       7.5891      0.00000
     87       7.6472      0.00000
     88       7.6862      0.00000
     89       7.6997      0.00000
     90       7.9756      0.00000
     91       8.1239      0.00000
     92       8.1999      0.00000
     93       8.4778      0.00000
     94       8.8041      0.00000
     95       9.1659      0.00000
     96       9.5370      0.00000
     97       9.6215      0.00000
     98       9.6669      0.00000
     99       9.7475      0.00000
    100       9.9844      0.00000
    101      10.0787      0.00000
    102      10.3273      0.00000
    103      10.5415      0.00000
    104      10.7734      0.00000
    105      10.9898      0.00000
    106      11.2723      0.00000
    107      11.4910      0.00000
    108      11.7761      0.00000
    109      11.9331      0.00000
    110      12.2708      0.00000
    111      12.5556      0.00000
    112      12.6481      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9920      1.00000
      2     -16.2571      1.00000
      3      -8.2259      1.00000
      4      -7.1749      1.00000
      5      -7.1457      1.00000
      6      -6.1796      1.00000
      7      -5.9053      1.00000
      8      -5.8705      1.00000
      9      -5.6484      1.00000
     10      -5.5189      1.00000
     11      -5.4299      1.00000
     12      -5.3309      1.00000
     13      -5.2990      1.00000
     14      -5.1472      1.00000
     15      -5.1099      1.00000
     16      -4.8578      1.00000
     17      -4.8342      1.00000
     18      -4.6176      1.00000
     19      -4.5480      1.00000
     20      -4.4570      1.00000
     21      -4.4147      1.00000
     22      -4.1047      1.00000
     23      -4.0821      1.00000
     24      -4.0187      1.00000
     25      -3.9745      1.00000
     26      -3.9212      1.00000
     27      -3.8552      1.00000
     28      -3.6234      1.00000
     29      -3.5396      1.00000
     30      -3.4317      1.00000
     31      -3.2889      1.00000
     32      -3.2111      1.00000
     33      -3.1871      1.00000
     34      -3.1353      1.00000
     35      -3.0236      1.00000
     36      -2.8844      1.00000
     37      -2.8697      1.00000
     38      -2.8438      1.00000
     39      -2.7885      1.00000
     40      -2.7642      1.00000
     41      -2.7389      1.00000
     42      -2.6061      1.00000
     43      -2.4914      1.00000
     44      -2.4459      1.00000
     45      -2.3509      1.00000
     46      -2.0717      1.00000
     47      -1.9909      1.00000
     48      -1.9758      1.00000
     49      -1.8494      1.00000
     50      -1.6993      1.00000
     51      -1.6437      1.00000
     52      -1.5939      1.00000
     53      -1.5613      1.00000
     54      -1.4623      1.00000
     55      -1.4275      1.00000
     56      -1.4003      1.00000
     57      -1.2861      1.00000
     58      -1.1618      1.00000
     59      -1.0926      1.00000
     60      -0.7600      1.00000
     61      -0.7064      1.00000
     62      -0.6508      1.00000
     63      -0.5972      1.00000
     64      -0.4436      1.00000
     65      -0.3422      1.00000
     66      -0.0433      1.00000
     67       0.0092      1.00000
     68       0.1211      0.99932
     69       0.2038      0.80610
     70       0.2893      0.06017
     71       0.6089      0.00000
     72       1.6891      0.00000
     73       2.1664      0.00000
     74       2.2297      0.00000
     75       2.2859      0.00000
     76       3.0828      0.00000
     77       3.1509      0.00000
     78       4.4004      0.00000
     79       4.6644      0.00000
     80       4.9184      0.00000
     81       5.1125      0.00000
     82       5.6570      0.00000
     83       6.3641      0.00000
     84       6.9617      0.00000
     85       7.4885      0.00000
     86       7.5319      0.00000
     87       7.5832      0.00000
     88       7.6366      0.00000
     89       7.7189      0.00000
     90       8.0527      0.00000
     91       8.1622      0.00000
     92       8.1959      0.00000
     93       8.5373      0.00000
     94       8.9160      0.00000
     95       9.1324      0.00000
     96       9.5199      0.00000
     97       9.6532      0.00000
     98       9.7775      0.00000
     99       9.8354      0.00000
    100      10.0046      0.00000
    101      10.0630      0.00000
    102      10.3645      0.00000
    103      10.5280      0.00000
    104      10.8041      0.00000
    105      11.0809      0.00000
    106      11.3017      0.00000
    107      11.5390      0.00000
    108      11.6376      0.00000
    109      11.7363      0.00000
    110      12.2360      0.00000
    111      12.5069      0.00000
    112      12.6056      0.00000
 Fermi energy:         0.2343663688

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9863      1.00000
      2     -16.2403      1.00000
      3      -9.0034      1.00000
      4      -8.2024      1.00000
      5      -7.3748      1.00000
      6      -6.8555      1.00000
      7      -6.3764      1.00000
      8      -6.3249      1.00000
      9      -6.3132      1.00000
     10      -6.2063      1.00000
     11      -6.1460      1.00000
     12      -6.1405      1.00000
     13      -6.0028      1.00000
     14      -5.7505      1.00000
     15      -5.7239      1.00000
     16      -5.6921      1.00000
     17      -5.6563      1.00000
     18      -5.5019      1.00000
     19      -5.4671      1.00000
     20      -5.3352      1.00000
     21      -4.2026      1.00000
     22      -3.9800      1.00000
     23      -3.9447      1.00000
     24      -3.7404      1.00000
     25      -3.7237      1.00000
     26      -3.6797      1.00000
     27      -3.5096      1.00000
     28      -3.3473      1.00000
     29      -3.3425      1.00000
     30      -3.1061      1.00000
     31      -3.0886      1.00000
     32      -3.0044      1.00000
     33      -3.0005      1.00000
     34      -2.9102      1.00000
     35      -2.6684      1.00000
     36      -2.6376      1.00000
     37      -2.6140      1.00000
     38      -2.4893      1.00000
     39      -2.1933      1.00000
     40      -2.0698      1.00000
     41      -1.9571      1.00000
     42      -1.4656      1.00000
     43      -1.2680      1.00000
     44      -1.2134      1.00000
     45      -1.1843      1.00000
     46      -1.1577      1.00000
     47      -1.1424      1.00000
     48      -1.1287      1.00000
     49      -0.9390      1.00000
     50      -0.8143      1.00000
     51      -0.5824      1.00000
     52      -0.5167      1.00000
     53      -0.3555      1.00000
     54      -0.1390      1.00000
     55      -0.1151      1.00000
     56      -0.0444      1.00000
     57       0.0128      1.00000
     58       0.0260      1.00000
     59       0.0972      0.99995
     60       0.1381      0.99678
     61       0.3605      0.00018
     62       0.3672      0.00009
     63       0.3774      0.00003
     64       0.4509      0.00000
     65       0.4549      0.00000
     66       0.5541      0.00000
     67       0.5998      0.00000
     68       0.6382      0.00000
     69       0.6444      0.00000
     70       0.6531      0.00000
     71       1.1697      0.00000
     72       1.2401      0.00000
     73       1.3664      0.00000
     74       1.6658      0.00000
     75       2.7711      0.00000
     76       2.9410      0.00000
     77       2.9660      0.00000
     78       2.9933      0.00000
     79       3.0115      0.00000
     80       3.0599      0.00000
     81       4.5613      0.00000
     82       5.4672      0.00000
     83       5.8516      0.00000
     84       5.9937      0.00000
     85       6.0848      0.00000
     86       6.1936      0.00000
     87       6.2599      0.00000
     88       6.3240      0.00000
     89       6.5068      0.00000
     90       6.6353      0.00000
     91       7.0228      0.00000
     92       7.1148      0.00000
     93       7.8534      0.00000
     94       7.9988      0.00000
     95       8.7094      0.00000
     96       9.3584      0.00000
     97       9.6919      0.00000
     98       9.9808      0.00000
     99      10.1130      0.00000
    100      10.5341      0.00000
    101      10.8059      0.00000
    102      10.9078      0.00000
    103      11.0597      0.00000
    104      11.2558      0.00000
    105      11.3117      0.00000
    106      11.3210      0.00000
    107      11.3943      0.00000
    108      11.7152      0.00000
    109      11.8104      0.00000
    110      11.9860      0.00000
    111      12.1695      0.00000
    112      12.2366      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9854      1.00000
      2     -16.2430      1.00000
      3      -8.2275      1.00000
      4      -7.1706      1.00000
      5      -7.1184      1.00000
      6      -6.2098      1.00000
      7      -5.8998      1.00000
      8      -5.7895      1.00000
      9      -5.6439      1.00000
     10      -5.4820      1.00000
     11      -5.3956      1.00000
     12      -5.2909      1.00000
     13      -5.2622      1.00000
     14      -5.1129      1.00000
     15      -5.0595      1.00000
     16      -4.7727      1.00000
     17      -4.7359      1.00000
     18      -4.5591      1.00000
     19      -4.5021      1.00000
     20      -4.4117      1.00000
     21      -4.3817      1.00000
     22      -4.0783      1.00000
     23      -4.0034      1.00000
     24      -3.9496      1.00000
     25      -3.9228      1.00000
     26      -3.8413      1.00000
     27      -3.7878      1.00000
     28      -3.5787      1.00000
     29      -3.4868      1.00000
     30      -3.3883      1.00000
     31      -3.2402      1.00000
     32      -3.1615      1.00000
     33      -3.1496      1.00000
     34      -3.0740      1.00000
     35      -2.9986      1.00000
     36      -2.9030      1.00000
     37      -2.8443      1.00000
     38      -2.8203      1.00000
     39      -2.7450      1.00000
     40      -2.7137      1.00000
     41      -2.6947      1.00000
     42      -2.5718      1.00000
     43      -2.4450      1.00000
     44      -2.3681      1.00000
     45      -2.2831      1.00000
     46      -2.0165      1.00000
     47      -1.9004      1.00000
     48      -1.8778      1.00000
     49      -1.8535      1.00000
     50      -1.6602      1.00000
     51      -1.6415      1.00000
     52      -1.5481      1.00000
     53      -1.5030      1.00000
     54      -1.4275      1.00000
     55      -1.3641      1.00000
     56      -1.2539      1.00000
     57      -1.2398      1.00000
     58      -1.0940      1.00000
     59      -0.9196      1.00000
     60      -0.7947      1.00000
     61      -0.6813      1.00000
     62      -0.6160      1.00000
     63      -0.5185      1.00000
     64      -0.3758      1.00000
     65      -0.2528      1.00000
     66       0.0027      1.00000
     67       0.0402      1.00000
     68       0.1941      0.87261
     69       0.3319      0.00289
     70       0.3756      0.00003
     71       0.7212      0.00000
     72       1.6721      0.00000
     73       2.2282      0.00000
     74       2.3134      0.00000
     75       2.3414      0.00000
     76       3.0795      0.00000
     77       3.1786      0.00000
     78       4.4879      0.00000
     79       4.8369      0.00000
     80       5.0120      0.00000
     81       5.0513      0.00000
     82       5.7892      0.00000
     83       6.2934      0.00000
     84       7.0487      0.00000
     85       7.4190      0.00000
     86       7.6006      0.00000
     87       7.6466      0.00000
     88       7.6599      0.00000
     89       7.7210      0.00000
     90       8.1168      0.00000
     91       8.1745      0.00000
     92       8.1893      0.00000
     93       8.3625      0.00000
     94       8.9009      0.00000
     95       9.0970      0.00000
     96       9.5916      0.00000
     97       9.6548      0.00000
     98       9.6872      0.00000
     99       9.7777      0.00000
    100      10.0043      0.00000
    101      10.1155      0.00000
    102      10.1787      0.00000
    103      10.5642      0.00000
    104      10.7728      0.00000
    105      10.9420      0.00000
    106      11.1650      0.00000
    107      11.6337      0.00000
    108      11.6716      0.00000
    109      11.9054      0.00000
    110      12.2470      0.00000
    111      12.4966      0.00000
    112      12.6196      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9848      1.00000
      2     -16.2493      1.00000
      3      -8.2048      1.00000
      4      -7.1582      1.00000
      5      -7.1175      1.00000
      6      -6.1592      1.00000
      7      -5.9028      1.00000
      8      -5.8422      1.00000
      9      -5.5600      1.00000
     10      -5.4556      1.00000
     11      -5.3830      1.00000
     12      -5.2955      1.00000
     13      -5.2854      1.00000
     14      -5.1272      1.00000
     15      -5.0780      1.00000
     16      -4.7695      1.00000
     17      -4.7313      1.00000
     18      -4.5475      1.00000
     19      -4.5005      1.00000
     20      -4.4171      1.00000
     21      -4.3893      1.00000
     22      -4.1085      1.00000
     23      -3.9911      1.00000
     24      -3.9522      1.00000
     25      -3.9218      1.00000
     26      -3.8829      1.00000
     27      -3.7854      1.00000
     28      -3.6186      1.00000
     29      -3.4912      1.00000
     30      -3.4037      1.00000
     31      -3.2654      1.00000
     32      -3.1909      1.00000
     33      -3.1549      1.00000
     34      -3.0969      1.00000
     35      -3.0068      1.00000
     36      -2.8479      1.00000
     37      -2.8177      1.00000
     38      -2.7717      1.00000
     39      -2.7479      1.00000
     40      -2.7247      1.00000
     41      -2.6971      1.00000
     42      -2.5628      1.00000
     43      -2.4680      1.00000
     44      -2.3627      1.00000
     45      -2.2700      1.00000
     46      -1.9282      1.00000
     47      -1.8866      1.00000
     48      -1.8591      1.00000
     49      -1.8025      1.00000
     50      -1.7412      1.00000
     51      -1.6096      1.00000
     52      -1.5522      1.00000
     53      -1.4970      1.00000
     54      -1.4324      1.00000
     55      -1.4162      1.00000
     56      -1.3467      1.00000
     57      -1.2434      1.00000
     58      -1.1047      1.00000
     59      -1.0565      1.00000
     60      -0.6674      1.00000
     61      -0.6269      1.00000
     62      -0.6113      1.00000
     63      -0.5605      1.00000
     64      -0.4129      1.00000
     65      -0.2353      1.00000
     66      -0.0167      1.00000
     67       0.0602      1.00000
     68       0.1696      0.96641
     69       0.3056      0.02197
     70       0.3892      0.00001
     71       0.7016      0.00000
     72       1.7022      0.00000
     73       2.2681      0.00000
     74       2.3311      0.00000
     75       2.3467      0.00000
     76       3.1286      0.00000
     77       3.1692      0.00000
     78       4.2830      0.00000
     79       4.7847      0.00000
     80       4.9451      0.00000
     81       5.1120      0.00000
     82       5.8215      0.00000
     83       6.4169      0.00000
     84       6.8669      0.00000
     85       7.4346      0.00000
     86       7.5982      0.00000
     87       7.6825      0.00000
     88       7.7099      0.00000
     89       7.7229      0.00000
     90       7.9921      0.00000
     91       8.1460      0.00000
     92       8.2194      0.00000
     93       8.5009      0.00000
     94       8.8308      0.00000
     95       9.1819      0.00000
     96       9.5499      0.00000
     97       9.6396      0.00000
     98       9.6824      0.00000
     99       9.7647      0.00000
    100       9.9948      0.00000
    101      10.0926      0.00000
    102      10.3364      0.00000
    103      10.5499      0.00000
    104      10.7878      0.00000
    105      11.0015      0.00000
    106      11.2854      0.00000
    107      11.5050      0.00000
    108      11.7891      0.00000
    109      11.9466      0.00000
    110      12.2888      0.00000
    111      12.5692      0.00000
    112      12.6616      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9852      1.00000
      2     -16.2457      1.00000
      3      -8.2204      1.00000
      4      -7.1545      1.00000
      5      -7.1245      1.00000
      6      -6.1689      1.00000
      7      -5.8890      1.00000
      8      -5.8454      1.00000
      9      -5.6249      1.00000
     10      -5.4642      1.00000
     11      -5.3790      1.00000
     12      -5.2861      1.00000
     13      -5.2626      1.00000
     14      -5.1025      1.00000
     15      -5.0672      1.00000
     16      -4.7737      1.00000
     17      -4.7358      1.00000
     18      -4.5594      1.00000
     19      -4.5074      1.00000
     20      -4.4238      1.00000
     21      -4.3777      1.00000
     22      -4.0748      1.00000
     23      -4.0130      1.00000
     24      -3.9461      1.00000
     25      -3.9333      1.00000
     26      -3.8625      1.00000
     27      -3.7912      1.00000
     28      -3.5820      1.00000
     29      -3.4880      1.00000
     30      -3.3871      1.00000
     31      -3.2602      1.00000
     32      -3.1762      1.00000
     33      -3.1462      1.00000
     34      -3.0823      1.00000
     35      -2.9973      1.00000
     36      -2.8431      1.00000
     37      -2.8361      1.00000
     38      -2.8139      1.00000
     39      -2.7515      1.00000
     40      -2.7290      1.00000
     41      -2.7062      1.00000
     42      -2.5615      1.00000
     43      -2.4483      1.00000
     44      -2.3785      1.00000
     45      -2.2763      1.00000
     46      -2.0201      1.00000
     47      -1.8974      1.00000
     48      -1.8644      1.00000
     49      -1.8158      1.00000
     50      -1.6546      1.00000
     51      -1.5997      1.00000
     52      -1.5362      1.00000
     53      -1.5307      1.00000
     54      -1.4277      1.00000
     55      -1.3760      1.00000
     56      -1.3665      1.00000
     57      -1.2362      1.00000
     58      -1.1056      1.00000
     59      -1.0364      1.00000
     60      -0.7025      1.00000
     61      -0.6459      1.00000
     62      -0.5945      1.00000
     63      -0.5406      1.00000
     64      -0.3826      1.00000
     65      -0.2817      1.00000
     66       0.0076      1.00000
     67       0.0673      1.00000
     68       0.1886      0.90247
     69       0.3225      0.00633
     70       0.3803      0.00002
     71       0.6607      0.00000
     72       1.7391      0.00000
     73       2.2081      0.00000
     74       2.3106      0.00000
     75       2.3471      0.00000
     76       3.1088      0.00000
     77       3.1818      0.00000
     78       4.4187      0.00000
     79       4.6903      0.00000
     80       4.9472      0.00000
     81       5.1397      0.00000
     82       5.6896      0.00000
     83       6.3773      0.00000
     84       6.9706      0.00000
     85       7.4983      0.00000
     86       7.5418      0.00000
     87       7.6178      0.00000
     88       7.6652      0.00000
     89       7.7357      0.00000
     90       8.0690      0.00000
     91       8.1819      0.00000
     92       8.2191      0.00000
     93       8.5608      0.00000
     94       8.9435      0.00000
     95       9.1441      0.00000
     96       9.5355      0.00000
     97       9.6722      0.00000
     98       9.7936      0.00000
     99       9.8495      0.00000
    100      10.0217      0.00000
    101      10.0727      0.00000
    102      10.3714      0.00000
    103      10.5376      0.00000
    104      10.8181      0.00000
    105      11.0942      0.00000
    106      11.3137      0.00000
    107      11.5506      0.00000
    108      11.6506      0.00000
    109      11.7487      0.00000
    110      12.2547      0.00000
    111      12.5248      0.00000
    112      12.6199      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
 -6.624   0.004  -0.002  -0.007  -0.001  -6.723   0.003  -0.002
  0.004  -6.446   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.431   0.005  -0.002  -0.002   0.003  -6.536
 -0.007  -0.003   0.005  -6.448   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.623  -0.001  -0.012  -0.002
 -6.723   0.003  -0.002  -0.007  -0.001  -6.806   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.536   0.004  -0.002  -0.002   0.003  -6.624
 -0.007  -0.003   0.004  -6.552   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.722  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.605   0.004   0.003  -0.006   0.001  -6.705   0.004   0.003
  0.004  -6.431   0.003  -0.001  -0.011   0.004  -6.535   0.003
  0.003   0.003  -6.409   0.005   0.001   0.003   0.003  -6.514
 -0.006  -0.001   0.005  -6.431   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.606   0.001  -0.011   0.001
 -6.705   0.004   0.003  -0.006   0.001  -6.788   0.004   0.003
  0.004  -6.535   0.003  -0.001  -0.011   0.004  -6.623   0.003
  0.003   0.003  -6.514   0.005   0.001   0.003   0.003  -6.603
 -0.006  -0.001   0.005  -6.536   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.706   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.538   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.627   0.075  -0.069  -0.198  -0.003  -2.689  -0.048   0.047   0.029   0.029  -0.011  -0.279  -0.005  -0.001   0.021
 -0.041   0.075   4.491   0.112  -0.032   0.029  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.069   0.112   4.557   0.006   0.027   0.047  -0.071  -2.642  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.198  -0.032   0.006   2.549   0.002   0.017   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.705  -0.003   0.029   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.689  -0.049   0.047   0.017   0.002   2.637   0.032  -0.032   0.102  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.939  -0.071   0.021  -0.019   0.032   3.167   0.047  -0.015  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.642  -0.004   0.104  -0.032   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.029   0.022  -0.002  -1.712  -0.002   0.102  -0.015   0.001   2.468   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.005  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.019   0.144   0.026   0.056  -0.116  -0.012  -0.088  -0.016  -0.038   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.019   0.059   0.008   0.027   0.012  -0.013  -0.033  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.144   0.008   0.188   0.009   0.081  -0.096  -0.005  -0.109  -0.006  -0.055   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.006  -0.052  -0.004  -0.002  -0.001  -0.000   0.001   0.001  -0.000
  0.056   0.012   0.081   0.006   0.119  -0.038  -0.007  -0.050  -0.003  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.033  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.109  -0.006  -0.050   0.057   0.003   0.058   0.003   0.032  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.003   0.010   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.038  -0.008  -0.055  -0.004  -0.072   0.026   0.004   0.032   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.001  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.137        -0.080
    CHARGE:  cpu time      0.3910: real time      0.3911
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      1.9260: real time      1.9284
    STRESS:  cpu time      3.2691: real time      3.2728
    FORCOR:  cpu time      0.0442: real time      0.0442
    FORHAR:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0984: real time      0.0984
    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   289.56963   289.56963   289.56963
  Ewald   35314.90298 35304.40116-42094.93540   129.95930   106.29020    98.45452
  Hartree 37503.01309 37520.24786-36583.56313    77.48587    54.16542    47.26946
  E(xc)    -592.05633  -592.21846  -598.16854     0.18124     0.22796     0.20623
  Local  -75135.79399-75150.64329 76234.20775  -193.66816  -148.08491  -133.42694
  n-local    -3.43479    -2.05517    -3.86510     3.94210     1.37283     1.36456
  augment   629.26659   629.19075   672.99217    -2.48957    -1.35011    -1.47531
  Kinetic  1975.09621  1981.80503  2093.70562   -15.74007   -12.55508   -12.42179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43660   -19.70248     9.94300    -0.32928     0.06630    -0.02928
  in kB     -57.00130   -57.78104    29.15962    -0.96568     0.19445    -0.08586
  external pressure =      -28.54 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
 -----------------------------------------------------------------------------------------------
   0.127E+00 0.370E-01 0.192E+04   -.141E+00 -.417E-01 -.192E+04   0.922E-02 0.160E-02 -.120E+01   -.356E-05 0.362E-05 -.824E-05
   -.722E-01 0.861E-01 0.192E+04   0.139E+00 -.841E-01 -.192E+04   -.554E-01 0.358E-03 -.109E+01   0.353E-05 0.536E-05 -.847E-05
   0.766E-01 -.883E-01 0.192E+04   -.379E-01 0.143E+00 -.192E+04   -.179E-01 -.401E-01 -.128E+01   0.151E-05 -.224E-05 -.155E-04
   -.105E-01 0.248E-01 0.192E+04   0.354E-01 -.195E-01 -.192E+04   -.378E-01 -.574E-02 -.207E+01   -.146E-05 -.657E-05 -.109E-04
   0.441E+00 0.256E+01 0.216E+03   -.448E+00 -.284E+01 -.215E+03   0.228E-01 0.235E+00 0.102E+01   -.688E-05 -.810E-05 -.159E-03
   0.506E+00 -.832E+00 0.216E+03   -.459E+00 0.814E+00 -.216E+03   -.606E-01 0.371E-01 0.106E+01   0.680E-05 -.711E-05 -.159E-03
   -.264E+01 -.348E+00 0.214E+03   0.295E+01 0.566E+00 -.214E+03   -.264E+00 -.256E+00 0.100E+01   -.101E-05 0.144E-04 -.154E-03
   0.348E+01 -.416E+00 0.216E+03   -.370E+01 0.560E+00 -.215E+03   0.159E+00 -.128E+00 0.998E+00   -.783E-06 0.719E-05 -.148E-03
   0.153E+02 0.130E+02 -.133E+04   -.153E+02 -.130E+02 0.134E+04   -.206E-01 -.430E-01 -.109E+01   0.151E-04 -.113E-04 -.150E-03
   -.131E+02 0.427E+01 -.145E+04   0.130E+02 -.438E+01 0.145E+04   0.755E-01 0.118E+00 0.349E+00   0.228E-05 -.130E-04 -.159E-03
   -.803E+01 -.180E+02 -.145E+04   0.798E+01 0.181E+02 0.145E+04   0.499E-01 -.145E+00 0.115E+01   0.489E-06 -.169E-04 -.132E-03
   0.599E+01 -.111E+01 -.146E+04   -.596E+01 0.110E+01 0.146E+04   -.414E-01 0.199E-01 0.771E+00   -.541E-06 -.148E-04 -.159E-03
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.671E+01   0.251E-05 0.305E-05 -.766E-04
   -.705E+02 -.162E+03 -.135E+04   0.529E+02 0.204E+03 0.136E+04   0.176E+02 -.411E+02 -.161E+02   0.289E-05 0.172E-04 -.518E-04
   -.875E+02 0.255E+02 -.217E+03   0.949E+02 -.287E+02 0.217E+03   -.743E+01 0.319E+01 -.162E+00   0.319E-05 -.340E-06 -.324E-05
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.962E+01 0.233E+02   -.426E-13 -.391E-13 0.227E-12   0.336E+02 -.962E+01 -.233E+02   0.240E-04 -.296E-04 -.139E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004544     -0.003093     -1.025064
      4.15779      0.80017      8.00000         0.011561      0.002364     -0.940961
      2.77186      3.20067      8.00000         0.020812      0.014697     -1.058561
      5.54372      3.20067      8.00000        -0.012884     -0.000415     -1.478432
      5.54372      1.60033     10.26321         0.015884     -0.046206      1.187362
      2.77186      1.60033     10.26321        -0.013612      0.018720      1.014124
      6.92965      4.00083     10.26321         0.045378     -0.038005      1.184220
      4.15779      4.00083     10.26321        -0.059105      0.015726      1.126681
      8.27059      4.78007     12.75471        -0.002685      0.009307     -0.004248
      5.50206      4.77475     12.66095        -0.001268      0.011319     -0.001330
      6.88400      2.37604     12.67853        -0.002240      0.006468     -0.003620
      4.11690      2.37895     12.66638        -0.002645      0.005291     -0.002097
      8.24674      4.69309     14.77724         0.007054     -0.000021     -0.003145
      0.71471      0.90545     15.39091         0.001624      0.005861     -0.007061
      1.61638      0.50237     15.40098        -0.003329     -0.002014      0.012132
 -----------------------------------------------------------------------------------
    total drift:                               -0.000724     -0.000051     -0.000331


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73738911 eV

  energy  without entropy=      -84.71331597  energy(sigma->0) =      -84.72535254
 d Force = 0.1723095E-04[ 0.167E-04, 0.177E-04]  d Energy = 0.2278615E-04-0.556E-05
 d Force =-0.8581046E+00[-0.858E+00,-0.858E+00]  d Ewald  =-0.8581046E+00 0.914E-10
 


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


    POTLOK:  cpu time      2.2941: real time      2.2950


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.629E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  24.4126
 eigenvalue spectrum of G is 73.2455 16.9376  3.7337  3.7337


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


      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2794: real time      0.2795
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2898: real time      0.2901
     LOOP+:  cpu time     67.1924: real time     67.2329


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




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


    POTLOK:  cpu time      0.0880: real time      0.0880
    SETDIJ:  cpu time      2.1361: real time      2.1372
     EDDAV:  cpu time      1.2647: real time      1.2652
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2641: real time      0.2641
    MIXING:  cpu time      0.0823: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      3.8358: real time      3.8376

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7974792E-04  (-0.1465452E-01)
 number of electron     133.0000009 magnetization       1.1154039
 augmentation part       38.4825969 magnetization       0.5749559

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006820 electrons x Angstroem
 Tr[quadrupol]      -642.443447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.156989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64235E-02    rms(broyden)= 0.63915E-02
  rms(prec ) = 0.65317E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72661467
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.81762625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70731435
  PAW double counting   =     11453.51855721   -11148.98852081
  entropy T*S    EENTRO =        -0.02410036
  eigenvalues    EBANDS =      -484.97237334
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730933 eV

  energy without entropy =      -84.71320897  energy(sigma->0) =      -84.72525915


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




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


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.1586: real time      2.1592
     EDDAV:  cpu time      1.3147: real time      1.3151
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2689: real time      0.2689
    MIXING:  cpu time      0.0663: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time      3.9194: real time      3.9205

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2043081E-03  (-0.2250207E-03)
 number of electron     133.0000009 magnetization       1.1154123
 augmentation part       38.4826745 magnetization       0.5760932

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007283 electrons x Angstroem
 Tr[quadrupol]      -642.446022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.167634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42287E-02    rms(broyden)= 0.42266E-02
  rms(prec ) = 0.45801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73725906
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.88615524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70784954
  PAW double counting   =     11453.96166063   -11149.43374962
  entropy T*S    EENTRO =        -0.02408602
  eigenvalues    EBANDS =      -484.91311720
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73751364 eV

  energy without entropy =      -84.71342762  energy(sigma->0) =      -84.72547063


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




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


    POTLOK:  cpu time      0.0987: real time      0.0988
    SETDIJ:  cpu time      2.1492: real time      2.1497
     EDDAV:  cpu time      1.3174: real time      1.3177
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3098: real time      0.3099
    MIXING:  cpu time      0.0672: real time      0.0672
    --------------------------------------------
      LOOP:  cpu time      3.9429: real time      3.9440

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1250974E-04  (-0.1905632E-04)
 number of electron     133.0000009 magnetization       1.1155794
 augmentation part       38.4826717 magnetization       0.5745960

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006161 electrons x Angstroem
 Tr[quadrupol]      -642.445440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.141813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43543E-02    rms(broyden)= 0.43541E-02
  rms(prec ) = 0.56905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.9860  0.3651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71144073
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.89265954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70808933
  PAW double counting   =     11454.05309238   -11149.52581911
  entropy T*S    EENTRO =        -0.02408325
  eigenvalues    EBANDS =      -484.88041190
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73752615 eV

  energy without entropy =      -84.71344290  energy(sigma->0) =      -84.72548452


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




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


    POTLOK:  cpu time      0.1114: real time      0.1116
    SETDIJ:  cpu time      2.1521: real time      2.1527
     EDDAV:  cpu time      1.3068: real time      1.3070
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2670: real time      0.2671
    MIXING:  cpu time      0.0678: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time      3.9058: real time      3.9069

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.9808704E-05  (-0.2349426E-04)
 number of electron     133.0000009 magnetization       1.1157949
 augmentation part       38.4826450 magnetization       0.5754221

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007883 electrons x Angstroem
 Tr[quadrupol]      -642.447256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.181444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36650E-02    rms(broyden)= 0.36646E-02
  rms(prec ) = 0.48531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  1.2139  0.4414  0.2038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75106698
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.89752176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70771884
  PAW double counting   =     11454.12699178   -11149.60010377
  entropy T*S    EENTRO =        -0.02415756
  eigenvalues    EBANDS =      -484.91433606
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73751634 eV

  energy without entropy =      -84.71335878  energy(sigma->0) =      -84.72543756


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




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


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      2.1615: real time      2.1623
     EDDAV:  cpu time      1.3154: real time      1.3157
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2632: real time      0.2632
    MIXING:  cpu time      0.0684: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      3.9092: real time      3.9104

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1856835E-04  (-0.7208088E-05)
 number of electron     133.0000009 magnetization       1.1159909
 augmentation part       38.4825038 magnetization       0.5765976

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007067 electrons x Angstroem
 Tr[quadrupol]      -642.448446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.162676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22589E-02    rms(broyden)= 0.22588E-02
  rms(prec ) = 0.24140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8903
  2.1438  0.9059  0.3298  0.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73230147
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.94678961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70796446
  PAW double counting   =     11454.21436311   -11149.68817524
  entropy T*S    EENTRO =        -0.02404873
  eigenvalues    EBANDS =      -484.84593843
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73749777 eV

  energy without entropy =      -84.71344904  energy(sigma->0) =      -84.72547340


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




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


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.1262: real time      2.1266
     EDDAV:  cpu time      1.3284: real time      1.3288
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2618: real time      0.2618
    MIXING:  cpu time      0.0694: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time      3.8867: real time      3.8876

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1119835E-05  (-0.1742245E-05)
 number of electron     133.0000009 magnetization       1.1161062
 augmentation part       38.4826697 magnetization       0.5756390

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007296 electrons x Angstroem
 Tr[quadrupol]      -642.449509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.167950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10605E-02    rms(broyden)= 0.10604E-02
  rms(prec ) = 0.11425E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8452
  2.3678  0.9206  0.1840  0.4274  0.3262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73757477
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.96723670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70836487
  PAW double counting   =     11454.30140764   -11149.77647195
  entropy T*S    EENTRO =        -0.02411652
  eigenvalues    EBANDS =      -484.82984620
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73749889 eV

  energy without entropy =      -84.71338237  energy(sigma->0) =      -84.72544063


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




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


    POTLOK:  cpu time      0.0999: real time      0.0999
    SETDIJ:  cpu time      2.1212: real time      2.1216
     EDDAV:  cpu time      1.3573: real time      1.3576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2672: real time      0.2672
    MIXING:  cpu time      0.0703: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time      3.9164: real time      3.9172

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.9200012E-06  (-0.3083264E-06)
 number of electron     133.0000009 magnetization       1.1161544
 augmentation part       38.4825785 magnetization       0.5761322

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007412 electrons x Angstroem
 Tr[quadrupol]      -642.450321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.170599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42583E-03    rms(broyden)= 0.42578E-03
  rms(prec ) = 0.46036E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.3770  0.8001  0.6949  0.1839  0.3989  0.3032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74022354
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.98161327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70823550
  PAW double counting   =     11454.31890230   -11149.79394986
  entropy T*S    EENTRO =        -0.02408916
  eigenvalues    EBANDS =      -484.81803222
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73749797 eV

  energy without entropy =      -84.71340881  energy(sigma->0) =      -84.72545339


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




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


    POTLOK:  cpu time      0.0975: real time      0.0976
    SETDIJ:  cpu time      2.1698: real time      2.1702
     EDDAV:  cpu time      1.3171: real time      1.3174
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2707: real time      0.2707
    MIXING:  cpu time      0.0726: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time      3.9283: real time      3.9292

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1526394E-05  (-0.5110792E-07)
 number of electron     133.0000009 magnetization       1.1162724
 augmentation part       38.4825716 magnetization       0.5760651

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007467 electrons x Angstroem
 Tr[quadrupol]      -642.450709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.171886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28730E-03    rms(broyden)= 0.28725E-03
  rms(prec ) = 0.34489E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8332
  2.3780  1.0156  1.0156  0.5629  0.1836  0.3761  0.3003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74150998
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.98751038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70815898
  PAW double counting   =     11454.31463544   -11149.78964482
  entropy T*S    EENTRO =        -0.02409966
  eigenvalues    EBANDS =      -484.81337424
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73749950 eV

  energy without entropy =      -84.71339983  energy(sigma->0) =      -84.72544967


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




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


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      2.1683: real time      2.1695
     EDDAV:  cpu time      1.1390: real time      1.1393
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2716: real time      0.2718
    MIXING:  cpu time      0.0743: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time      3.7531: real time      3.7548

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2089546E-05  (-0.2025763E-07)
 number of electron     133.0000009 magnetization       1.1163941
 augmentation part       38.4826107 magnetization       0.5761678

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007513 electrons x Angstroem
 Tr[quadrupol]      -642.451201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.172930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19682E-03    rms(broyden)= 0.19682E-03
  rms(prec ) = 0.23825E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8673
  2.4229  1.2651  1.2651  0.7039  0.1837  0.4329  0.3610  0.3041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74255430
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38446.99623877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70822831
  PAW double counting   =     11454.30510566   -11149.78016676
  entropy T*S    EENTRO =        -0.02409818
  eigenvalues    EBANDS =      -484.80571135
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750159 eV

  energy without entropy =      -84.71340340  energy(sigma->0) =      -84.72545250


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1007
    SETDIJ:  cpu time      2.1675: real time      2.1681
     EDDAV:  cpu time      1.0667: real time      1.0670
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2838: real time      0.2839
    MIXING:  cpu time      0.0754: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time      3.6948: real time      3.6958

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1836161E-05  (-0.1326956E-07)
 number of electron     133.0000009 magnetization       1.1164971
 augmentation part       38.4826089 magnetization       0.5762746

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007573 electrons x Angstroem
 Tr[quadrupol]      -642.451775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.174313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12511E-03    rms(broyden)= 0.12510E-03
  rms(prec ) = 0.15784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8860
  2.5214  1.5800  1.1998  0.8764  0.5607  0.1837  0.4078  0.3050  0.3394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74393717
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.00672862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70828778
  PAW double counting   =     11454.30368858   -11149.77876182
  entropy T*S    EENTRO =        -0.02409883
  eigenvalues    EBANDS =      -484.79665288
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750342 eV

  energy without entropy =      -84.71340459  energy(sigma->0) =      -84.72545401


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.1669: real time      2.1675
     EDDAV:  cpu time      1.0748: real time      1.0750
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2720: real time      0.2720
    MIXING:  cpu time      0.0766: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time      3.7024: real time      3.7033

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1562687E-05  (-0.4038293E-08)
 number of electron     133.0000009 magnetization       1.1165822
 augmentation part       38.4825928 magnetization       0.5763481

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007634 electrons x Angstroem
 Tr[quadrupol]      -642.452284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.175712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75085E-04    rms(broyden)= 0.75079E-04
  rms(prec ) = 0.11319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8904
  2.5415  1.8621  1.0317  1.0317  0.6965  0.1837  0.5271  0.3855  0.3012  0.3434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74533637
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.01530471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70829928
  PAW double counting   =     11454.30394717   -11149.77899230
  entropy T*S    EENTRO =        -0.02409732
  eigenvalues    EBANDS =      -484.78951868
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750498 eV

  energy without entropy =      -84.71340767  energy(sigma->0) =      -84.72545633


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1005
    SETDIJ:  cpu time      2.1699: real time      2.1704
     EDDAV:  cpu time      1.0580: real time      1.0583
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2861: real time      0.2862
    MIXING:  cpu time      0.0926: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time      3.7077: real time      3.7087

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1298620E-05  (-0.1454141E-08)
 number of electron     133.0000009 magnetization       1.1166937
 augmentation part       38.4825978 magnetization       0.5764358

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007678 electrons x Angstroem
 Tr[quadrupol]      -642.452647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.176726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65151E-04    rms(broyden)= 0.65151E-04
  rms(prec ) = 0.93574E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9004
  2.5917  2.0013  1.1530  1.1530  0.7628  0.1837  0.5195  0.5195  0.3015  0.3709
  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74635012
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.02089734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70832330
  PAW double counting   =     11454.30213543   -11149.77717307
  entropy T*S    EENTRO =        -0.02409758
  eigenvalues    EBANDS =      -484.78497235
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750628 eV

  energy without entropy =      -84.71340871  energy(sigma->0) =      -84.72545750


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.1693: real time      2.1699
     EDDAV:  cpu time      1.0469: real time      1.0472
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2674: real time      0.2674
    MIXING:  cpu time      0.0939: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time      3.6896: real time      3.6906

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1561559E-05  (-0.9612394E-09)
 number of electron     133.0000009 magnetization       1.1168910
 augmentation part       38.4825990 magnetization       0.5766087

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007740 electrons x Angstroem
 Tr[quadrupol]      -642.453140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.178169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61058E-04    rms(broyden)= 0.61057E-04
  rms(prec ) = 0.85911E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9846
  2.9134  2.3955  1.3793  1.3793  0.8455  0.7101  0.1837  0.5477  0.4389  0.3018
  0.3807  0.3395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74779310
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.02850061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70836077
  PAW double counting   =     11454.30158887   -11149.77662454
  entropy T*S    EENTRO =        -0.02409820
  eigenvalues    EBANDS =      -484.77885244
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750784 eV

  energy without entropy =      -84.71340965  energy(sigma->0) =      -84.72545875


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      2.1714: real time      2.1720
     EDDAV:  cpu time      1.0658: real time      1.0661
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2726: real time      0.2727
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      3.7145: real time      3.7155

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2360677E-05  (-0.2150967E-08)
 number of electron     133.0000009 magnetization       1.1169927
 augmentation part       38.4825990 magnetization       0.5766861

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007849 electrons x Angstroem
 Tr[quadrupol]      -642.454019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.180674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43386E-04    rms(broyden)= 0.43385E-04
  rms(prec ) = 0.58649E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0629
  4.0505  2.4955  1.4656  1.3667  0.8774  0.8774  0.1837  0.5446  0.5446  0.3016
  0.3927  0.3811  0.3359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75029739
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.04171483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70841804
  PAW double counting   =     11454.30120683   -11149.77623941
  entropy T*S    EENTRO =        -0.02409784
  eigenvalues    EBANDS =      -484.76820559
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73751021 eV

  energy without entropy =      -84.71341237  energy(sigma->0) =      -84.72546129


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1114
    SETDIJ:  cpu time      2.1709: real time      2.1713
     EDDAV:  cpu time      1.0905: real time      1.0908
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2725: real time      0.2726
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      3.7436: real time      3.7444

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.9209689E-06  (-0.8259581E-09)
 number of electron     133.0000009 magnetization       1.1170672
 augmentation part       38.4825963 magnetization       0.5767495

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007904 electrons x Angstroem
 Tr[quadrupol]      -642.454479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.181940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23265E-04    rms(broyden)= 0.23264E-04
  rms(prec ) = 0.33891E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1543
  5.4984  2.5310  1.7018  1.1353  1.1353  0.9298  0.1837  0.6371  0.5781  0.4369
  0.3016  0.3886  0.3685  0.3343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75156280
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.04831211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70844046
  PAW double counting   =     11454.30127870   -11149.77630858
  entropy T*S    EENTRO =        -0.02409753
  eigenvalues    EBANDS =      -484.76290006
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73751113 eV

  energy without entropy =      -84.71341359  energy(sigma->0) =      -84.72546236


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      2.1740: real time      2.1744
     EDDAV:  cpu time      1.0616: real time      1.0618
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2671: real time      0.2672
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      3.7083: real time      3.7091

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.4947797E-06  (-0.4887504E-09)
 number of electron     133.0000009 magnetization       1.1171134
 augmentation part       38.4825968 magnetization       0.5767830

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007940 electrons x Angstroem
 Tr[quadrupol]      -642.454805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.182768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11940E-04    rms(broyden)= 0.11940E-04
  rms(prec ) = 0.14108E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2338
  6.6894  2.5505  1.8148  1.2884  1.2884  0.8573  0.8573  0.1837  0.5825  0.5825
  0.4461  0.3016  0.3843  0.3471  0.3334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75239139
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.05244565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70845382
  PAW double counting   =     11454.30095765   -11149.77598894
  entropy T*S    EENTRO =        -0.02409724
  eigenvalues    EBANDS =      -484.75960785
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73751162 eV

  energy without entropy =      -84.71341438  energy(sigma->0) =      -84.72546300


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.1665: real time      2.1676
     EDDAV:  cpu time      1.0643: real time      1.0646
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2791: real time      0.2792
    MIXING:  cpu time      0.0853: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time      3.7067: real time      3.7082

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1764347E-06  (-0.1497114E-09)
 number of electron     133.0000009 magnetization       1.1171336
 augmentation part       38.4825976 magnetization       0.5767983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007961 electrons x Angstroem
 Tr[quadrupol]      -642.455003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.183249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94105E-05    rms(broyden)= 0.94100E-05
  rms(prec ) = 0.11081E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2559
  7.3016  2.5578  1.9713  1.3985  1.3985  0.9013  0.9013  0.6571  0.1837  0.5509
  0.4876  0.3016  0.4139  0.3861  0.3349  0.3481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75287240
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.05443601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70845799
  PAW double counting   =     11454.30101083   -11149.77604519
  entropy T*S    EENTRO =        -0.02409720
  eigenvalues    EBANDS =      -484.75809982
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73751180 eV

  energy without entropy =      -84.71341460  energy(sigma->0) =      -84.72546320


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0872
    SETDIJ:  cpu time      2.1734: real time      2.1742
     EDDAV:  cpu time      1.0576: real time      1.0579
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3188: real time      3.3199

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.8512143E-07  (-0.5008354E-10)
 number of electron     133.0000009 magnetization       1.1171336
 augmentation part       38.4825976 magnetization       0.5767983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007969 electrons x Angstroem
 Tr[quadrupol]      -642.455089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.183427 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75305042
  Ewald energy   TEWEN  =     28531.53686584
  -Hartree energ DENC   =    -38447.05491362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70845531
  PAW double counting   =     11454.30129913   -11149.77633446
  entropy T*S    EENTRO =        -0.02409734
  eigenvalues    EBANDS =      -484.75779653
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73751188 eV

  energy without entropy =      -84.71341454  energy(sigma->0) =      -84.72546321


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




 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 -73.5523       2 -73.5706       3 -73.5743       4 -73.5842       5 -73.9453
       6 -73.7834       7 -73.9341       8 -73.9478       9 -74.4390      10 -73.4786
      11 -73.5043      12 -73.4455      13 -76.5483      14 -76.9639      15 -39.8230
 
 
 
 E-fermi :   0.2363     XC(G=0):  -5.8566     alpha+bet : -5.8268

 val. band max:        0.2361608186   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2465837543   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0104229357
 Fermi energy:         0.2362500116

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9910      1.00000
      2     -16.2521      1.00000
      3      -9.0173      1.00000
      4      -8.2044      1.00000
      5      -7.3813      1.00000
      6      -6.8993      1.00000
      7      -6.4443      1.00000
      8      -6.4048      1.00000
      9      -6.3982      1.00000
     10      -6.2372      1.00000
     11      -6.1767      1.00000
     12      -6.1721      1.00000
     13      -6.0249      1.00000
     14      -5.7707      1.00000
     15      -5.7413      1.00000
     16      -5.7221      1.00000
     17      -5.6740      1.00000
     18      -5.5575      1.00000
     19      -5.5216      1.00000
     20      -5.3692      1.00000
     21      -4.2189      1.00000
     22      -4.0018      1.00000
     23      -3.9661      1.00000
     24      -3.8012      1.00000
     25      -3.7821      1.00000
     26      -3.7440      1.00000
     27      -3.5933      1.00000
     28      -3.4625      1.00000
     29      -3.4600      1.00000
     30      -3.1512      1.00000
     31      -3.1389      1.00000
     32      -3.0325      1.00000
     33      -3.0277      1.00000
     34      -2.9497      1.00000
     35      -2.7302      1.00000
     36      -2.7057      1.00000
     37      -2.6649      1.00000
     38      -2.5186      1.00000
     39      -2.2211      1.00000
     40      -2.0932      1.00000
     41      -1.9855      1.00000
     42      -1.4984      1.00000
     43      -1.3431      1.00000
     44      -1.2575      1.00000
     45      -1.2478      1.00000
     46      -1.2095      1.00000
     47      -1.1970      1.00000
     48      -1.1727      1.00000
     49      -1.0109      1.00000
     50      -0.8523      1.00000
     51      -0.6141      1.00000
     52      -0.5410      1.00000
     53      -0.3914      1.00000
     54      -0.2053      1.00000
     55      -0.1772      1.00000
     56      -0.0941      1.00000
     57      -0.0329      1.00000
     58      -0.0208      1.00000
     59       0.0383      1.00000
     60       0.0753      1.00000
     61       0.2146      0.73003
     62       0.2362      0.50101
     63       0.2466      0.38504
     64       0.4127      0.00000
     65       0.4214      0.00000
     66       0.5044      0.00000
     67       0.5613      0.00000
     68       0.5635      0.00000
     69       0.5667      0.00000
     70       0.6281      0.00000
     71       1.1556      0.00000
     72       1.2353      0.00000
     73       1.3594      0.00000
     74       1.6524      0.00000
     75       2.7379      0.00000
     76       2.8894      0.00000
     77       2.9306      0.00000
     78       2.9646      0.00000
     79       2.9747      0.00000
     80       3.0107      0.00000
     81       4.5524      0.00000
     82       5.4545      0.00000
     83       5.8447      0.00000
     84       5.9764      0.00000
     85       6.0570      0.00000
     86       6.1372      0.00000
     87       6.2286      0.00000
     88       6.2999      0.00000
     89       6.4801      0.00000
     90       6.5908      0.00000
     91       6.9822      0.00000
     92       7.0678      0.00000
     93       7.8290      0.00000
     94       7.9795      0.00000
     95       8.6839      0.00000
     96       9.3499      0.00000
     97       9.6813      0.00000
     98       9.9683      0.00000
     99      10.0948      0.00000
    100      10.5234      0.00000
    101      10.7892      0.00000
    102      10.8938      0.00000
    103      11.0441      0.00000
    104      11.2422      0.00000
    105      11.3044      0.00000
    106      11.3150      0.00000
    107      11.3824      0.00000
    108      11.7035      0.00000
    109      11.8027      0.00000
    110      11.9748      0.00000
    111      12.1593      0.00000
    112      12.2237      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9901      1.00000
      2     -16.2548      1.00000
      3      -8.2288      1.00000
      4      -7.1899      1.00000
      5      -7.1391      1.00000
      6      -6.2235      1.00000
      7      -5.9171      1.00000
      8      -5.8097      1.00000
      9      -5.6674      1.00000
     10      -5.5326      1.00000
     11      -5.4485      1.00000
     12      -5.3341      1.00000
     13      -5.2980      1.00000
     14      -5.1580      1.00000
     15      -5.1020      1.00000
     16      -4.8569      1.00000
     17      -4.8330      1.00000
     18      -4.6158      1.00000
     19      -4.5431      1.00000
     20      -4.4441      1.00000
     21      -4.4176      1.00000
     22      -4.1073      1.00000
     23      -4.0736      1.00000
     24      -4.0109      1.00000
     25      -3.9744      1.00000
     26      -3.8961      1.00000
     27      -3.8504      1.00000
     28      -3.6199      1.00000
     29      -3.5385      1.00000
     30      -3.4163      1.00000
     31      -3.2763      1.00000
     32      -3.2083      1.00000
     33      -3.1749      1.00000
     34      -3.1158      1.00000
     35      -3.0233      1.00000
     36      -2.9414      1.00000
     37      -2.8828      1.00000
     38      -2.8502      1.00000
     39      -2.7804      1.00000
     40      -2.7486      1.00000
     41      -2.7218      1.00000
     42      -2.6178      1.00000
     43      -2.4882      1.00000
     44      -2.4356      1.00000
     45      -2.3591      1.00000
     46      -2.0669      1.00000
     47      -1.9911      1.00000
     48      -1.9790      1.00000
     49      -1.8999      1.00000
     50      -1.7049      1.00000
     51      -1.6738      1.00000
     52      -1.5738      1.00000
     53      -1.5627      1.00000
     54      -1.4612      1.00000
     55      -1.4162      1.00000
     56      -1.2962      1.00000
     57      -1.2776      1.00000
     58      -1.1510      1.00000
     59      -0.9796      1.00000
     60      -0.8416      1.00000
     61      -0.7390      1.00000
     62      -0.6609      1.00000
     63      -0.5995      1.00000
     64      -0.4270      1.00000
     65      -0.3071      1.00000
     66      -0.0475      1.00000
     67      -0.0163      1.00000
     68       0.1274      0.99897
     69       0.2136      0.73936
     70       0.2872      0.07461
     71       0.6748      0.00000
     72       1.6251      0.00000
     73       2.1780      0.00000
     74       2.2442      0.00000
     75       2.2817      0.00000
     76       3.0601      0.00000
     77       3.1444      0.00000
     78       4.4687      0.00000
     79       4.8154      0.00000
     80       4.9798      0.00000
     81       5.0248      0.00000
     82       5.7604      0.00000
     83       6.2804      0.00000
     84       7.0359      0.00000
     85       7.4101      0.00000
     86       7.5659      0.00000
     87       7.6253      0.00000
     88       7.6421      0.00000
     89       7.7019      0.00000
     90       8.0994      0.00000
     91       8.1542      0.00000
     92       8.1705      0.00000
     93       8.3407      0.00000
     94       8.8728      0.00000
     95       9.0816      0.00000
     96       9.5786      0.00000
     97       9.6356      0.00000
     98       9.6731      0.00000
     99       9.7594      0.00000
    100       9.9928      0.00000
    101      10.1022      0.00000
    102      10.1667      0.00000
    103      10.5538      0.00000
    104      10.7588      0.00000
    105      10.9227      0.00000
    106      11.1477      0.00000
    107      11.6233      0.00000
    108      11.6586      0.00000
    109      11.8927      0.00000
    110      12.2292      0.00000
    111      12.4760      0.00000
    112      12.6064      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9895      1.00000
      2     -16.2611      1.00000
      3      -8.2061      1.00000
      4      -7.1763      1.00000
      5      -7.1381      1.00000
      6      -6.1738      1.00000
      7      -5.9215      1.00000
      8      -5.8587      1.00000
      9      -5.5865      1.00000
     10      -5.4961      1.00000
     11      -5.4411      1.00000
     12      -5.3300      1.00000
     13      -5.3281      1.00000
     14      -5.1686      1.00000
     15      -5.1226      1.00000
     16      -4.8551      1.00000
     17      -4.8342      1.00000
     18      -4.5999      1.00000
     19      -4.5444      1.00000
     20      -4.4521      1.00000
     21      -4.4265      1.00000
     22      -4.1328      1.00000
     23      -4.0534      1.00000
     24      -4.0207      1.00000
     25      -3.9639      1.00000
     26      -3.9436      1.00000
     27      -3.8513      1.00000
     28      -3.6604      1.00000
     29      -3.5354      1.00000
     30      -3.4479      1.00000
     31      -3.2893      1.00000
     32      -3.2229      1.00000
     33      -3.2034      1.00000
     34      -3.1474      1.00000
     35      -3.0343      1.00000
     36      -2.8884      1.00000
     37      -2.8517      1.00000
     38      -2.8052      1.00000
     39      -2.7793      1.00000
     40      -2.7539      1.00000
     41      -2.7302      1.00000
     42      -2.6038      1.00000
     43      -2.5088      1.00000
     44      -2.4272      1.00000
     45      -2.3438      1.00000
     46      -2.0108      1.00000
     47      -1.9913      1.00000
     48      -1.9343      1.00000
     49      -1.8316      1.00000
     50      -1.7777      1.00000
     51      -1.6597      1.00000
     52      -1.5742      1.00000
     53      -1.5547      1.00000
     54      -1.4705      1.00000
     55      -1.4486      1.00000
     56      -1.3946      1.00000
     57      -1.2904      1.00000
     58      -1.1571      1.00000
     59      -1.1143      1.00000
     60      -0.7221      1.00000
     61      -0.7099      1.00000
     62      -0.6585      1.00000
     63      -0.6077      1.00000
     64      -0.4665      1.00000
     65      -0.2928      1.00000
     66      -0.0614      1.00000
     67       0.0001      1.00000
     68       0.1055      0.99989
     69       0.1870      0.91815
     70       0.3076      0.02185
     71       0.6444      0.00000
     72       1.6555      0.00000
     73       2.2153      0.00000
     74       2.2657      0.00000
     75       2.2914      0.00000
     76       3.1021      0.00000
     77       3.1430      0.00000
     78       4.2682      0.00000
     79       4.7607      0.00000
     80       4.9118      0.00000
     81       5.0840      0.00000
     82       5.7962      0.00000
     83       6.4015      0.00000
     84       6.8558      0.00000
     85       7.4259      0.00000
     86       7.5887      0.00000
     87       7.6479      0.00000
     88       7.6858      0.00000
     89       7.6963      0.00000
     90       7.9714      0.00000
     91       8.1263      0.00000
     92       8.2009      0.00000
     93       8.4797      0.00000
     94       8.8054      0.00000
     95       9.1650      0.00000
     96       9.5345      0.00000
     97       9.6198      0.00000
     98       9.6675      0.00000
     99       9.7490      0.00000
    100       9.9826      0.00000
    101      10.0783      0.00000
    102      10.3253      0.00000
    103      10.5403      0.00000
    104      10.7743      0.00000
    105      10.9867      0.00000
    106      11.2688      0.00000
    107      11.4911      0.00000
    108      11.7768      0.00000
    109      11.9322      0.00000
    110      12.2699      0.00000
    111      12.5538      0.00000
    112      12.6470      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9899      1.00000
      2     -16.2575      1.00000
      3      -8.2216      1.00000
      4      -7.1739      1.00000
      5      -7.1451      1.00000
      6      -6.1837      1.00000
      7      -5.9042      1.00000
      8      -5.8694      1.00000
      9      -5.6461      1.00000
     10      -5.5171      1.00000
     11      -5.4286      1.00000
     12      -5.3298      1.00000
     13      -5.2976      1.00000
     14      -5.1466      1.00000
     15      -5.1089      1.00000
     16      -4.8563      1.00000
     17      -4.8329      1.00000
     18      -4.6167      1.00000
     19      -4.5471      1.00000
     20      -4.4561      1.00000
     21      -4.4143      1.00000
     22      -4.1029      1.00000
     23      -4.0806      1.00000
     24      -4.0174      1.00000
     25      -3.9734      1.00000
     26      -3.9206      1.00000
     27      -3.8549      1.00000
     28      -3.6232      1.00000
     29      -3.5388      1.00000
     30      -3.4302      1.00000
     31      -3.2878      1.00000
     32      -3.2103      1.00000
     33      -3.1861      1.00000
     34      -3.1338      1.00000
     35      -3.0225      1.00000
     36      -2.8829      1.00000
     37      -2.8681      1.00000
     38      -2.8425      1.00000
     39      -2.7864      1.00000
     40      -2.7626      1.00000
     41      -2.7377      1.00000
     42      -2.6047      1.00000
     43      -2.4907      1.00000
     44      -2.4440      1.00000
     45      -2.3497      1.00000
     46      -2.0685      1.00000
     47      -1.9895      1.00000
     48      -1.9745      1.00000
     49      -1.8493      1.00000
     50      -1.6973      1.00000
     51      -1.6411      1.00000
     52      -1.5917      1.00000
     53      -1.5599      1.00000
     54      -1.4612      1.00000
     55      -1.4263      1.00000
     56      -1.3991      1.00000
     57      -1.2848      1.00000
     58      -1.1591      1.00000
     59      -1.0930      1.00000
     60      -0.7584      1.00000
     61      -0.7047      1.00000
     62      -0.6492      1.00000
     63      -0.5963      1.00000
     64      -0.4410      1.00000
     65      -0.3399      1.00000
     66      -0.0416      1.00000
     67       0.0108      1.00000
     68       0.1227      0.99934
     69       0.2054      0.80844
     70       0.2919      0.05766
     71       0.6119      0.00000
     72       1.6919      0.00000
     73       2.1693      0.00000
     74       2.2319      0.00000
     75       2.2875      0.00000
     76       3.0847      0.00000
     77       3.1527      0.00000
     78       4.3998      0.00000
     79       4.6673      0.00000
     80       4.9205      0.00000
     81       5.1150      0.00000
     82       5.6577      0.00000
     83       6.3605      0.00000
     84       6.9594      0.00000
     85       7.4885      0.00000
     86       7.5320      0.00000
     87       7.5851      0.00000
     88       7.6385      0.00000
     89       7.7145      0.00000
     90       8.0478      0.00000
     91       8.1635      0.00000
     92       8.1967      0.00000
     93       8.5387      0.00000
     94       8.9160      0.00000
     95       9.1304      0.00000
     96       9.5183      0.00000
     97       9.6512      0.00000
     98       9.7748      0.00000
     99       9.8342      0.00000
    100      10.0039      0.00000
    101      10.0603      0.00000
    102      10.3609      0.00000
    103      10.5277      0.00000
    104      10.8055      0.00000
    105      11.0763      0.00000
    106      11.2978      0.00000
    107      11.5389      0.00000
    108      11.6381      0.00000
    109      11.7363      0.00000
    110      12.2351      0.00000
    111      12.5072      0.00000
    112      12.6032      0.00000
 Fermi energy:         0.2362500116

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9842      1.00000
      2     -16.2407      1.00000
      3      -9.0022      1.00000
      4      -8.1984      1.00000
      5      -7.3741      1.00000
      6      -6.8541      1.00000
      7      -6.3761      1.00000
      8      -6.3235      1.00000
      9      -6.3117      1.00000
     10      -6.2068      1.00000
     11      -6.1449      1.00000
     12      -6.1394      1.00000
     13      -6.0035      1.00000
     14      -5.7494      1.00000
     15      -5.7228      1.00000
     16      -5.6905      1.00000
     17      -5.6552      1.00000
     18      -5.5008      1.00000
     19      -5.4666      1.00000
     20      -5.3336      1.00000
     21      -4.2015      1.00000
     22      -3.9789      1.00000
     23      -3.9439      1.00000
     24      -3.7386      1.00000
     25      -3.7216      1.00000
     26      -3.6787      1.00000
     27      -3.5076      1.00000
     28      -3.3455      1.00000
     29      -3.3408      1.00000
     30      -3.1048      1.00000
     31      -3.0874      1.00000
     32      -3.0029      1.00000
     33      -2.9992      1.00000
     34      -2.9084      1.00000
     35      -2.6673      1.00000
     36      -2.6367      1.00000
     37      -2.6129      1.00000
     38      -2.4879      1.00000
     39      -2.1924      1.00000
     40      -2.0685      1.00000
     41      -1.9567      1.00000
     42      -1.4638      1.00000
     43      -1.2668      1.00000
     44      -1.2117      1.00000
     45      -1.1827      1.00000
     46      -1.1568      1.00000
     47      -1.1409      1.00000
     48      -1.1270      1.00000
     49      -0.9373      1.00000
     50      -0.8133      1.00000
     51      -0.5812      1.00000
     52      -0.5156      1.00000
     53      -0.3532      1.00000
     54      -0.1370      1.00000
     55      -0.1130      1.00000
     56      -0.0423      1.00000
     57       0.0152      1.00000
     58       0.0275      1.00000
     59       0.0994      0.99995
     60       0.1399      0.99678
     61       0.3624      0.00018
     62       0.3689      0.00009
     63       0.3791      0.00003
     64       0.4526      0.00000
     65       0.4565      0.00000
     66       0.5557      0.00000
     67       0.6013      0.00000
     68       0.6399      0.00000
     69       0.6463      0.00000
     70       0.6546      0.00000
     71       1.1717      0.00000
     72       1.2419      0.00000
     73       1.3680      0.00000
     74       1.6678      0.00000
     75       2.7738      0.00000
     76       2.9417      0.00000
     77       2.9697      0.00000
     78       2.9955      0.00000
     79       3.0126      0.00000
     80       3.0618      0.00000
     81       4.5586      0.00000
     82       5.4635      0.00000
     83       5.8512      0.00000
     84       5.9951      0.00000
     85       6.0862      0.00000
     86       6.1955      0.00000
     87       6.2609      0.00000
     88       6.3255      0.00000
     89       6.5035      0.00000
     90       6.6375      0.00000
     91       7.0252      0.00000
     92       7.1164      0.00000
     93       7.8525      0.00000
     94       7.9975      0.00000
     95       8.7085      0.00000
     96       9.3607      0.00000
     97       9.6936      0.00000
     98       9.9800      0.00000
     99      10.1131      0.00000
    100      10.5338      0.00000
    101      10.8069      0.00000
    102      10.9087      0.00000
    103      11.0560      0.00000
    104      11.2562      0.00000
    105      11.3129      0.00000
    106      11.3214      0.00000
    107      11.3925      0.00000
    108      11.7127      0.00000
    109      11.8099      0.00000
    110      11.9813      0.00000
    111      12.1695      0.00000
    112      12.2308      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9833      1.00000
      2     -16.2435      1.00000
      3      -8.2233      1.00000
      4      -7.1703      1.00000
      5      -7.1176      1.00000
      6      -6.2130      1.00000
      7      -5.8984      1.00000
      8      -5.7886      1.00000
      9      -5.6433      1.00000
     10      -5.4807      1.00000
     11      -5.3943      1.00000
     12      -5.2896      1.00000
     13      -5.2610      1.00000
     14      -5.1123      1.00000
     15      -5.0590      1.00000
     16      -4.7713      1.00000
     17      -4.7343      1.00000
     18      -4.5577      1.00000
     19      -4.5008      1.00000
     20      -4.4110      1.00000
     21      -4.3803      1.00000
     22      -4.0770      1.00000
     23      -4.0025      1.00000
     24      -3.9485      1.00000
     25      -3.9217      1.00000
     26      -3.8400      1.00000
     27      -3.7868      1.00000
     28      -3.5753      1.00000
     29      -3.4848      1.00000
     30      -3.3870      1.00000
     31      -3.2384      1.00000
     32      -3.1598      1.00000
     33      -3.1483      1.00000
     34      -3.0724      1.00000
     35      -2.9971      1.00000
     36      -2.9018      1.00000
     37      -2.8424      1.00000
     38      -2.8188      1.00000
     39      -2.7434      1.00000
     40      -2.7125      1.00000
     41      -2.6938      1.00000
     42      -2.5701      1.00000
     43      -2.4426      1.00000
     44      -2.3678      1.00000
     45      -2.2823      1.00000
     46      -2.0165      1.00000
     47      -1.8986      1.00000
     48      -1.8753      1.00000
     49      -1.8513      1.00000
     50      -1.6582      1.00000
     51      -1.6398      1.00000
     52      -1.5460      1.00000
     53      -1.5014      1.00000
     54      -1.4260      1.00000
     55      -1.3623      1.00000
     56      -1.2529      1.00000
     57      -1.2382      1.00000
     58      -1.0929      1.00000
     59      -0.9173      1.00000
     60      -0.7935      1.00000
     61      -0.6789      1.00000
     62      -0.6145      1.00000
     63      -0.5175      1.00000
     64      -0.3745      1.00000
     65      -0.2508      1.00000
     66       0.0051      1.00000
     67       0.0424      1.00000
     68       0.1966      0.86868
     69       0.3343      0.00278
     70       0.3774      0.00003
     71       0.7221      0.00000
     72       1.6746      0.00000
     73       2.2306      0.00000
     74       2.3154      0.00000
     75       2.3430      0.00000
     76       3.0814      0.00000
     77       3.1805      0.00000
     78       4.4891      0.00000
     79       4.8374      0.00000
     80       5.0146      0.00000
     81       5.0531      0.00000
     82       5.7901      0.00000
     83       6.2891      0.00000
     84       7.0450      0.00000
     85       7.4180      0.00000
     86       7.6009      0.00000
     87       7.6452      0.00000
     88       7.6597      0.00000
     89       7.7197      0.00000
     90       8.1150      0.00000
     91       8.1730      0.00000
     92       8.1889      0.00000
     93       8.3641      0.00000
     94       8.9009      0.00000
     95       9.0969      0.00000
     96       9.5896      0.00000
     97       9.6517      0.00000
     98       9.6874      0.00000
     99       9.7788      0.00000
    100      10.0040      0.00000
    101      10.1131      0.00000
    102      10.1783      0.00000
    103      10.5637      0.00000
    104      10.7724      0.00000
    105      10.9348      0.00000
    106      11.1593      0.00000
    107      11.6351      0.00000
    108      11.6702      0.00000
    109      11.9048      0.00000
    110      12.2466      0.00000
    111      12.4946      0.00000
    112      12.6190      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9827      1.00000
      2     -16.2498      1.00000
      3      -8.2006      1.00000
      4      -7.1575      1.00000
      5      -7.1166      1.00000
      6      -6.1629      1.00000
      7      -5.9013      1.00000
      8      -5.8415      1.00000
      9      -5.5582      1.00000
     10      -5.4543      1.00000
     11      -5.3816      1.00000
     12      -5.2945      1.00000
     13      -5.2841      1.00000
     14      -5.1265      1.00000
     15      -5.0776      1.00000
     16      -4.7679      1.00000
     17      -4.7298      1.00000
     18      -4.5463      1.00000
     19      -4.4989      1.00000
     20      -4.4162      1.00000
     21      -4.3885      1.00000
     22      -4.1070      1.00000
     23      -3.9897      1.00000
     24      -3.9511      1.00000
     25      -3.9207      1.00000
     26      -3.8822      1.00000
     27      -3.7842      1.00000
     28      -3.6170      1.00000
     29      -3.4892      1.00000
     30      -3.4021      1.00000
     31      -3.2645      1.00000
     32      -3.1894      1.00000
     33      -3.1534      1.00000
     34      -3.0954      1.00000
     35      -3.0053      1.00000
     36      -2.8463      1.00000
     37      -2.8163      1.00000
     38      -2.7703      1.00000
     39      -2.7461      1.00000
     40      -2.7232      1.00000
     41      -2.6958      1.00000
     42      -2.5614      1.00000
     43      -2.4666      1.00000
     44      -2.3617      1.00000
     45      -2.2689      1.00000
     46      -1.9266      1.00000
     47      -1.8845      1.00000
     48      -1.8574      1.00000
     49      -1.8000      1.00000
     50      -1.7393      1.00000
     51      -1.6070      1.00000
     52      -1.5511      1.00000
     53      -1.4953      1.00000
     54      -1.4312      1.00000
     55      -1.4143      1.00000
     56      -1.3456      1.00000
     57      -1.2419      1.00000
     58      -1.1019      1.00000
     59      -1.0567      1.00000
     60      -0.6658      1.00000
     61      -0.6251      1.00000
     62      -0.6095      1.00000
     63      -0.5593      1.00000
     64      -0.4115      1.00000
     65      -0.2330      1.00000
     66      -0.0145      1.00000
     67       0.0622      1.00000
     68       0.1720      0.96535
     69       0.3075      0.02191
     70       0.3912      0.00001
     71       0.7036      0.00000
     72       1.7051      0.00000
     73       2.2701      0.00000
     74       2.3332      0.00000
     75       2.3485      0.00000
     76       3.1308      0.00000
     77       3.1706      0.00000
     78       4.2826      0.00000
     79       4.7864      0.00000
     80       4.9472      0.00000
     81       5.1147      0.00000
     82       5.8223      0.00000
     83       6.4128      0.00000
     84       6.8643      0.00000
     85       7.4341      0.00000
     86       7.5971      0.00000
     87       7.6822      0.00000
     88       7.7063      0.00000
     89       7.7240      0.00000
     90       7.9865      0.00000
     91       8.1485      0.00000
     92       8.2202      0.00000
     93       8.5025      0.00000
     94       8.8318      0.00000
     95       9.1798      0.00000
     96       9.5466      0.00000
     97       9.6376      0.00000
     98       9.6828      0.00000
     99       9.7660      0.00000
    100       9.9925      0.00000
    101      10.0921      0.00000
    102      10.3340      0.00000
    103      10.5489      0.00000
    104      10.7879      0.00000
    105      10.9978      0.00000
    106      11.2800      0.00000
    107      11.5040      0.00000
    108      11.7894      0.00000
    109      11.9454      0.00000
    110      12.2875      0.00000
    111      12.5671      0.00000
    112      12.6601      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9831      1.00000
      2     -16.2462      1.00000
      3      -8.2162      1.00000
      4      -7.1536      1.00000
      5      -7.1238      1.00000
      6      -6.1729      1.00000
      7      -5.8878      1.00000
      8      -5.8442      1.00000
      9      -5.6226      1.00000
     10      -5.4624      1.00000
     11      -5.3776      1.00000
     12      -5.2849      1.00000
     13      -5.2611      1.00000
     14      -5.1018      1.00000
     15      -5.0662      1.00000
     16      -4.7720      1.00000
     17      -4.7341      1.00000
     18      -4.5584      1.00000
     19      -4.5065      1.00000
     20      -4.4228      1.00000
     21      -4.3772      1.00000
     22      -4.0730      1.00000
     23      -4.0114      1.00000
     24      -3.9449      1.00000
     25      -3.9318      1.00000
     26      -3.8621      1.00000
     27      -3.7905      1.00000
     28      -3.5821      1.00000
     29      -3.4869      1.00000
     30      -3.3856      1.00000
     31      -3.2590      1.00000
     32      -3.1754      1.00000
     33      -3.1451      1.00000
     34      -3.0809      1.00000
     35      -2.9961      1.00000
     36      -2.8415      1.00000
     37      -2.8345      1.00000
     38      -2.8125      1.00000
     39      -2.7494      1.00000
     40      -2.7275      1.00000
     41      -2.7048      1.00000
     42      -2.5599      1.00000
     43      -2.4476      1.00000
     44      -2.3765      1.00000
     45      -2.2750      1.00000
     46      -2.0165      1.00000
     47      -1.8959      1.00000
     48      -1.8629      1.00000
     49      -1.8157      1.00000
     50      -1.6524      1.00000
     51      -1.5972      1.00000
     52      -1.5341      1.00000
     53      -1.5287      1.00000
     54      -1.4265      1.00000
     55      -1.3747      1.00000
     56      -1.3652      1.00000
     57      -1.2349      1.00000
     58      -1.1027      1.00000
     59      -1.0370      1.00000
     60      -0.7008      1.00000
     61      -0.6442      1.00000
     62      -0.5931      1.00000
     63      -0.5390      1.00000
     64      -0.3799      1.00000
     65      -0.2793      1.00000
     66       0.0093      1.00000
     67       0.0690      1.00000
     68       0.1902      0.90348
     69       0.3243      0.00638
     70       0.3828      0.00002
     71       0.6639      0.00000
     72       1.7420      0.00000
     73       2.2111      0.00000
     74       2.3128      0.00000
     75       2.3487      0.00000
     76       3.1107      0.00000
     77       3.1837      0.00000
     78       4.4180      0.00000
     79       4.6933      0.00000
     80       4.9494      0.00000
     81       5.1422      0.00000
     82       5.6903      0.00000
     83       6.3737      0.00000
     84       6.9681      0.00000
     85       7.4978      0.00000
     86       7.5405      0.00000
     87       7.6199      0.00000
     88       7.6664      0.00000
     89       7.7319      0.00000
     90       8.0628      0.00000
     91       8.1831      0.00000
     92       8.2199      0.00000
     93       8.5621      0.00000
     94       8.9432      0.00000
     95       9.1406      0.00000
     96       9.5338      0.00000
     97       9.6702      0.00000
     98       9.7902      0.00000
     99       9.8479      0.00000
    100      10.0205      0.00000
    101      10.0698      0.00000
    102      10.3679      0.00000
    103      10.5371      0.00000
    104      10.8187      0.00000
    105      11.0887      0.00000
    106      11.3090      0.00000
    107      11.5492      0.00000
    108      11.6503      0.00000
    109      11.7484      0.00000
    110      12.2534      0.00000
    111      12.5247      0.00000
    112      12.6172      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
 -6.624   0.004  -0.002  -0.007  -0.001  -6.723   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.535
 -0.007  -0.003   0.005  -6.448   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.723   0.003  -0.002  -0.007  -0.001  -6.806   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.535   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.605   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.535   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.431   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.606   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.788   0.004   0.003
  0.004  -6.535   0.003  -0.001  -0.011   0.004  -6.623   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.538   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.626   0.075  -0.070  -0.198  -0.003  -2.688  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.032   0.029  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.558   0.006   0.027   0.047  -0.071  -2.642  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.198  -0.032   0.006   2.549   0.002   0.018   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.705  -0.003   0.029   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.688  -0.049   0.047   0.018   0.002   2.637   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.939  -0.071   0.021  -0.019   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.642  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.088  -0.016  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.060   0.009   0.027   0.012  -0.013  -0.033  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.188   0.009   0.082  -0.096  -0.005  -0.110  -0.006  -0.055   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.005  -0.052  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.012   0.082   0.006   0.119  -0.038  -0.007  -0.050  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.033  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.110  -0.005  -0.050   0.057   0.003   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.004   0.010   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.055  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.159        -0.095
    CHARGE:  cpu time      0.4184: real time      0.4185
    FORLOC:  cpu time      0.0142: real time      0.0142
    FORNL :  cpu time      1.8827: real time      1.8833
    STRESS:  cpu time      3.1804: real time      3.1823
    FORCOR:  cpu time      0.0474: real time      0.0474
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1009: real time      0.1009
    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   289.56963   289.56963   289.56963
  Ewald   35321.64589 35312.45256-42102.57707   129.92748   105.71540    98.86328
  Hartree 37510.23354 37527.99414-36591.17409    77.49746    54.00067    47.31391
  E(xc)    -592.06423  -592.22172  -598.17298     0.18149     0.22446     0.20900
  Local  -75149.87562-75166.33407 76249.45074  -193.65732  -147.46605  -133.75799
  n-local    -3.42616    -2.02536    -3.82708     3.94769     1.38038     1.36009
  augment   629.28775   629.17836   672.97893    -2.49614    -1.32746    -1.48977
  Kinetic  1975.21404  1981.70025  2093.72883   -15.73316   -12.44739   -12.53355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.41517   -19.68620     9.97690    -0.33250     0.08001    -0.03503
  in kB     -56.93845   -57.73330    29.25904    -0.97513     0.23464    -0.10273
  external pressure =      -28.47 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.391E-01 0.192E+04   -.140E+00 -.439E-01 -.192E+04   0.926E-02 0.166E-02 -.120E+01   0.129E-04 0.373E-06 0.635E-04
   -.708E-01 0.858E-01 0.192E+04   0.139E+00 -.843E-01 -.192E+04   -.558E-01 0.464E-03 -.109E+01   -.129E-04 -.254E-05 0.669E-04
   0.752E-01 -.908E-01 0.192E+04   -.362E-01 0.144E+00 -.192E+04   -.181E-01 -.393E-01 -.128E+01   -.243E-05 -.646E-05 0.745E-04
   -.808E-02 0.215E-01 0.192E+04   0.336E-01 -.179E-01 -.192E+04   -.381E-01 -.506E-02 -.207E+01   0.274E-05 0.811E-05 0.628E-04
   0.472E+00 0.255E+01 0.216E+03   -.480E+00 -.283E+01 -.216E+03   0.222E-01 0.238E+00 0.101E+01   -.244E-05 -.771E-05 0.619E-05
   0.480E+00 -.834E+00 0.216E+03   -.433E+00 0.816E+00 -.216E+03   -.606E-01 0.380E-01 0.106E+01   0.194E-05 -.591E-05 0.163E-05
   -.261E+01 -.391E+00 0.214E+03   0.292E+01 0.609E+00 -.214E+03   -.265E+00 -.255E+00 0.999E+00   0.182E-05 0.776E-05 0.724E-05
   0.345E+01 -.427E+00 0.216E+03   -.367E+01 0.570E+00 -.216E+03   0.158E+00 -.126E+00 0.996E+00   -.109E-05 0.454E-05 0.775E-05
   0.154E+02 0.129E+02 -.133E+04   -.154E+02 -.129E+02 0.134E+04   -.174E-01 -.409E-01 -.109E+01   0.137E-04 -.357E-04 -.109E-03
   -.131E+02 0.441E+01 -.145E+04   0.130E+02 -.452E+01 0.145E+04   0.741E-01 0.108E+00 0.353E+00   0.121E-04 -.289E-04 -.116E-03
   -.794E+01 -.180E+02 -.145E+04   0.789E+01 0.181E+02 0.145E+04   0.509E-01 -.147E+00 0.116E+01   0.160E-04 -.445E-04 -.105E-03
   0.591E+01 -.112E+01 -.146E+04   -.587E+01 0.110E+01 0.146E+04   -.431E-01 0.220E-01 0.773E+00   0.228E-05 -.444E-04 -.112E-03
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.674E+01   0.227E-04 0.226E-04 -.152E-03
   -.704E+02 -.163E+03 -.135E+04   0.528E+02 0.204E+03 0.136E+04   0.176E+02 -.412E+02 -.158E+02   -.614E-05 0.103E-04 -.184E-03
   -.874E+02 0.257E+02 -.217E+03   0.949E+02 -.289E+02 0.218E+03   -.743E+01 0.320E+01 -.207E+00   -.255E-05 0.177E-05 -.201E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.966E+01 0.232E+02   0.000E+00 -.320E-13 0.193E-11   0.336E+02 -.966E+01 -.232E+02   0.587E-04 -.121E-03 -.507E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004553     -0.003173     -1.024713
      4.15779      0.80017      8.00000         0.012051      0.002041     -0.940034
      2.77186      3.20067      8.00000         0.020952      0.013997     -1.058237
      5.54372      3.20067      8.00000        -0.012538     -0.001450     -1.478751
      5.54372      1.60033     10.26321         0.014969     -0.046105      1.185216
      2.77186      1.60033     10.26321        -0.013359      0.019133      1.009780
      6.92965      4.00083     10.26321         0.044753     -0.036765      1.181110
      4.15779      4.00083     10.26321        -0.058944      0.016721      1.122822
      8.26992      4.78177     12.75397         0.000476      0.007241     -0.002098
      5.50155      4.77712     12.66057        -0.001320      0.004052     -0.000126
      6.88346      2.37791     12.67745        -0.002390      0.007415      0.001343
      4.11657      2.38072     12.66584        -0.003733      0.007712     -0.000349
      8.24792      4.69270     14.77640         0.006125      0.006397     -0.005976
      0.71515      0.90669     15.38870        -0.000319      0.003987      0.002172
      1.61601      0.50211     15.40415        -0.002170     -0.001204      0.007841
 -----------------------------------------------------------------------------------
    total drift:                               -0.000682     -0.000011     -0.000297


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73751188 eV

  energy  without entropy=      -84.71341454  energy(sigma->0) =      -84.72546321
 d Force = 0.1202132E-03[ 0.884E-04, 0.152E-03]  d Energy = 0.1227717E-03-0.256E-05
 d Force =-0.7152679E+01[-0.715E+01,-0.715E+01]  d Ewald  =-0.7152677E+01-0.125E-05
 


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


    POTLOK:  cpu time      2.2991: real time      2.3013


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.399E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  35.9715
 eigenvalue spectrum of G is108.5869  3.2735 16.0129 16.0129


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


      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.2892: real time      0.2895
    FEWALD:  cpu time      0.0085: real time      0.0085
    ORTHCH:  cpu time      0.2994: real time      0.2995
     LOOP+:  cpu time     78.8604: real time     78.8877


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.0904: real time      0.0905
    SETDIJ:  cpu time      2.1609: real time      2.1619
     EDDAV:  cpu time      1.3653: real time      1.3660
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2769: real time      0.2771
    MIXING:  cpu time      0.0656: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time      3.9599: real time      3.9619

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3051442E-05  (-0.5580936E-04)
 number of electron     133.0000010 magnetization       1.1171306
 augmentation part       38.4826146 magnetization       0.5768671

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007971 electrons x Angstroem
 Tr[quadrupol]      -642.450820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.183477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49122E-03    rms(broyden)= 0.48846E-03
  rms(prec ) = 0.50094E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75309962
  Ewald energy   TEWEN  =     28531.04208205
  -Hartree energ DENC   =    -38446.55892051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70833226
  PAW double counting   =     11454.30152491   -11149.77656005
  entropy T*S    EENTRO =        -0.02409535
  eigenvalues    EBANDS =      -484.75893103
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750875 eV

  energy without entropy =      -84.71341339  energy(sigma->0) =      -84.72546107


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




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


    POTLOK:  cpu time      0.0893: real time      0.0895
    SETDIJ:  cpu time      2.1636: real time      2.1644
     EDDAV:  cpu time      1.3437: real time      1.3443
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2716: real time      0.2716
    MIXING:  cpu time      0.0666: real time      0.0666
    --------------------------------------------
      LOOP:  cpu time      3.9355: real time      3.9370

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.5613692E-06  (-0.9265149E-06)
 number of electron     133.0000010 magnetization       1.1171318
 augmentation part       38.4826400 magnetization       0.5767900

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007941 electrons x Angstroem
 Tr[quadrupol]      -642.450697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.182785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32587E-03    rms(broyden)= 0.32559E-03
  rms(prec ) = 0.35400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75240767
  Ewald energy   TEWEN  =     28531.04208205
  -Hartree energ DENC   =    -38446.55626209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70838619
  PAW double counting   =     11454.28249964   -11149.75739308
  entropy T*S    EENTRO =        -0.02409712
  eigenvalues    EBANDS =      -484.76109192
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750931 eV

  energy without entropy =      -84.71341219  energy(sigma->0) =      -84.72546075


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




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


    POTLOK:  cpu time      0.1009: real time      0.1011
    SETDIJ:  cpu time      2.1574: real time      2.1580
     EDDAV:  cpu time      1.2448: real time      1.2452
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2740: real time      0.2741
    MIXING:  cpu time      0.0678: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time      3.8455: real time      3.8468

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1215012E-06  (-0.9873236E-07)
 number of electron     133.0000010 magnetization       1.1171185
 augmentation part       38.4826075 magnetization       0.5769134

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008032 electrons x Angstroem
 Tr[quadrupol]      -642.450863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.184887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33851E-03    rms(broyden)= 0.33847E-03
  rms(prec ) = 0.43727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  1.0252  0.3479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75450940
  Ewald energy   TEWEN  =     28531.04208205
  -Hartree energ DENC   =    -38446.55857324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70835824
  PAW double counting   =     11454.28260907   -11149.75743470
  entropy T*S    EENTRO =        -0.02409636
  eigenvalues    EBANDS =      -484.76092322
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750943 eV

  energy without entropy =      -84.71341307  energy(sigma->0) =      -84.72546125


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




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


    POTLOK:  cpu time      0.0994: real time      0.0995
    SETDIJ:  cpu time      2.1784: real time      2.1818
     EDDAV:  cpu time      1.1151: real time      1.1155
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3050: real time      0.3050
    MIXING:  cpu time      0.0697: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      3.7684: real time      3.7722

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1786248E-07  (-0.1329692E-06)
 number of electron     133.0000010 magnetization       1.1171041
 augmentation part       38.4826082 magnetization       0.5768418

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007902 electrons x Angstroem
 Tr[quadrupol]      -642.450739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.181893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28189E-03    rms(broyden)= 0.28186E-03
  rms(prec ) = 0.36980E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  1.2338  0.3935  0.2134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75151614
  Ewald energy   TEWEN  =     28531.04208205
  -Hartree energ DENC   =    -38446.55859103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70840100
  PAW double counting   =     11454.27905906   -11149.75387219
  entropy T*S    EENTRO =        -0.02409110
  eigenvalues    EBANDS =      -484.75797270
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750941 eV

  energy without entropy =      -84.71341831  energy(sigma->0) =      -84.72546386


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




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


    POTLOK:  cpu time      0.1015: real time      0.1020
    SETDIJ:  cpu time      2.1944: real time      2.1965
     EDDAV:  cpu time      1.0803: real time      1.0808
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3769: real time      3.3799

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.8376810E-07  (-0.4145783E-07)
 number of electron     133.0000010 magnetization       1.1171041
 augmentation part       38.4826082 magnetization       0.5768418

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007964 electrons x Angstroem
 Tr[quadrupol]      -642.450671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.183327 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75294970
  Ewald energy   TEWEN  =     28531.04208205
  -Hartree energ DENC   =    -38446.55534059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70840044
  PAW double counting   =     11454.27466052   -11149.74945214
  entropy T*S    EENTRO =        -0.02409918
  eigenvalues    EBANDS =      -484.76266948
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73750933 eV

  energy without entropy =      -84.71341015  energy(sigma->0) =      -84.72545974


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




 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 -73.5523       2 -73.5706       3 -73.5744       4 -73.5842       5 -73.9453
       6 -73.7835       7 -73.9342       8 -73.9479       9 -74.4391      10 -73.4787
      11 -73.5042      12 -73.4455      13 -76.5484      14 -76.9641      15 -39.8230
 
 
 
 E-fermi :   0.2362     XC(G=0):  -5.8522     alpha+bet : -5.8268

 val. band max:        0.2361087851   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2465335646   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0104247795
 Fermi energy:         0.2361937920

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9919      1.00000
      2     -16.2519      1.00000
      3      -9.0174      1.00000
      4      -8.2048      1.00000
      5      -7.3813      1.00000
      6      -6.8994      1.00000
      7      -6.4443      1.00000
      8      -6.4048      1.00000
      9      -6.3982      1.00000
     10      -6.2372      1.00000
     11      -6.1767      1.00000
     12      -6.1721      1.00000
     13      -6.0250      1.00000
     14      -5.7708      1.00000
     15      -5.7413      1.00000
     16      -5.7222      1.00000
     17      -5.6740      1.00000
     18      -5.5575      1.00000
     19      -5.5216      1.00000
     20      -5.3693      1.00000
     21      -4.2189      1.00000
     22      -4.0018      1.00000
     23      -3.9660      1.00000
     24      -3.8012      1.00000
     25      -3.7822      1.00000
     26      -3.7440      1.00000
     27      -3.5934      1.00000
     28      -3.4626      1.00000
     29      -3.4601      1.00000
     30      -3.1512      1.00000
     31      -3.1389      1.00000
     32      -3.0325      1.00000
     33      -3.0277      1.00000
     34      -2.9497      1.00000
     35      -2.7302      1.00000
     36      -2.7057      1.00000
     37      -2.6649      1.00000
     38      -2.5186      1.00000
     39      -2.2211      1.00000
     40      -2.0932      1.00000
     41      -1.9855      1.00000
     42      -1.4984      1.00000
     43      -1.3431      1.00000
     44      -1.2575      1.00000
     45      -1.2478      1.00000
     46      -1.2095      1.00000
     47      -1.1970      1.00000
     48      -1.1727      1.00000
     49      -1.0109      1.00000
     50      -0.8523      1.00000
     51      -0.6141      1.00000
     52      -0.5410      1.00000
     53      -0.3915      1.00000
     54      -0.2053      1.00000
     55      -0.1772      1.00000
     56      -0.0941      1.00000
     57      -0.0329      1.00000
     58      -0.0209      1.00000
     59       0.0382      1.00000
     60       0.0753      1.00000
     61       0.2145      0.73017
     62       0.2361      0.50096
     63       0.2465      0.38497
     64       0.4127      0.00000
     65       0.4214      0.00000
     66       0.5045      0.00000
     67       0.5613      0.00000
     68       0.5635      0.00000
     69       0.5667      0.00000
     70       0.6281      0.00000
     71       1.1556      0.00000
     72       1.2353      0.00000
     73       1.3594      0.00000
     74       1.6523      0.00000
     75       2.7378      0.00000
     76       2.8894      0.00000
     77       2.9305      0.00000
     78       2.9646      0.00000
     79       2.9746      0.00000
     80       3.0107      0.00000
     81       4.5538      0.00000
     82       5.4622      0.00000
     83       5.8504      0.00000
     84       5.9780      0.00000
     85       6.0571      0.00000
     86       6.1372      0.00000
     87       6.2320      0.00000
     88       6.3004      0.00000
     89       6.4995      0.00000
     90       6.5932      0.00000
     91       6.9872      0.00000
     92       7.0684      0.00000
     93       7.8375      0.00000
     94       7.9879      0.00000
     95       8.6960      0.00000
     96       9.3521      0.00000
     97       9.6813      0.00000
     98       9.9702      0.00000
     99      10.0955      0.00000
    100      10.5241      0.00000
    101      10.7936      0.00000
    102      10.8975      0.00000
    103      11.0457      0.00000
    104      11.2462      0.00000
    105      11.3061      0.00000
    106      11.3164      0.00000
    107      11.3915      0.00000
    108      11.7099      0.00000
    109      11.8093      0.00000
    110      11.9857      0.00000
    111      12.1689      0.00000
    112      12.2420      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9910      1.00000
      2     -16.2546      1.00000
      3      -8.2293      1.00000
      4      -7.1899      1.00000
      5      -7.1391      1.00000
      6      -6.2236      1.00000
      7      -5.9171      1.00000
      8      -5.8098      1.00000
      9      -5.6675      1.00000
     10      -5.5326      1.00000
     11      -5.4485      1.00000
     12      -5.3341      1.00000
     13      -5.2980      1.00000
     14      -5.1580      1.00000
     15      -5.1020      1.00000
     16      -4.8569      1.00000
     17      -4.8330      1.00000
     18      -4.6158      1.00000
     19      -4.5431      1.00000
     20      -4.4441      1.00000
     21      -4.4176      1.00000
     22      -4.1073      1.00000
     23      -4.0736      1.00000
     24      -4.0109      1.00000
     25      -3.9744      1.00000
     26      -3.8961      1.00000
     27      -3.8504      1.00000
     28      -3.6200      1.00000
     29      -3.5386      1.00000
     30      -3.4163      1.00000
     31      -3.2763      1.00000
     32      -3.2084      1.00000
     33      -3.1749      1.00000
     34      -3.1158      1.00000
     35      -3.0233      1.00000
     36      -2.9414      1.00000
     37      -2.8829      1.00000
     38      -2.8502      1.00000
     39      -2.7804      1.00000
     40      -2.7486      1.00000
     41      -2.7217      1.00000
     42      -2.6178      1.00000
     43      -2.4883      1.00000
     44      -2.4356      1.00000
     45      -2.3590      1.00000
     46      -2.0669      1.00000
     47      -1.9912      1.00000
     48      -1.9791      1.00000
     49      -1.9000      1.00000
     50      -1.7050      1.00000
     51      -1.6739      1.00000
     52      -1.5739      1.00000
     53      -1.5627      1.00000
     54      -1.4612      1.00000
     55      -1.4163      1.00000
     56      -1.2962      1.00000
     57      -1.2776      1.00000
     58      -1.1510      1.00000
     59      -0.9797      1.00000
     60      -0.8416      1.00000
     61      -0.7391      1.00000
     62      -0.6609      1.00000
     63      -0.5995      1.00000
     64      -0.4270      1.00000
     65      -0.3071      1.00000
     66      -0.0475      1.00000
     67      -0.0163      1.00000
     68       0.1273      0.99897
     69       0.2135      0.73943
     70       0.2872      0.07460
     71       0.6749      0.00000
     72       1.6250      0.00000
     73       2.1779      0.00000
     74       2.2441      0.00000
     75       2.2817      0.00000
     76       3.0601      0.00000
     77       3.1444      0.00000
     78       4.4689      0.00000
     79       4.8156      0.00000
     80       4.9797      0.00000
     81       5.0249      0.00000
     82       5.7607      0.00000
     83       6.2824      0.00000
     84       7.0474      0.00000
     85       7.4166      0.00000
     86       7.5661      0.00000
     87       7.6300      0.00000
     88       7.6483      0.00000
     89       7.7141      0.00000
     90       8.1130      0.00000
     91       8.1587      0.00000
     92       8.1923      0.00000
     93       8.3452      0.00000
     94       8.8768      0.00000
     95       9.0868      0.00000
     96       9.5842      0.00000
     97       9.6505      0.00000
     98       9.6832      0.00000
     99       9.7649      0.00000
    100       9.9994      0.00000
    101      10.1124      0.00000
    102      10.1745      0.00000
    103      10.5562      0.00000
    104      10.7647      0.00000
    105      10.9539      0.00000
    106      11.1773      0.00000
    107      11.6268      0.00000
    108      11.6678      0.00000
    109      11.9033      0.00000
    110      12.2380      0.00000
    111      12.4835      0.00000
    112      12.6184      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9904      1.00000
      2     -16.2609      1.00000
      3      -8.2067      1.00000
      4      -7.1763      1.00000
      5      -7.1381      1.00000
      6      -6.1739      1.00000
      7      -5.9215      1.00000
      8      -5.8588      1.00000
      9      -5.5867      1.00000
     10      -5.4962      1.00000
     11      -5.4411      1.00000
     12      -5.3300      1.00000
     13      -5.3281      1.00000
     14      -5.1686      1.00000
     15      -5.1226      1.00000
     16      -4.8551      1.00000
     17      -4.8343      1.00000
     18      -4.5999      1.00000
     19      -4.5445      1.00000
     20      -4.4521      1.00000
     21      -4.4264      1.00000
     22      -4.1329      1.00000
     23      -4.0534      1.00000
     24      -4.0207      1.00000
     25      -3.9639      1.00000
     26      -3.9436      1.00000
     27      -3.8513      1.00000
     28      -3.6605      1.00000
     29      -3.5355      1.00000
     30      -3.4480      1.00000
     31      -3.2894      1.00000
     32      -3.2229      1.00000
     33      -3.2034      1.00000
     34      -3.1474      1.00000
     35      -3.0343      1.00000
     36      -2.8884      1.00000
     37      -2.8517      1.00000
     38      -2.8053      1.00000
     39      -2.7793      1.00000
     40      -2.7539      1.00000
     41      -2.7303      1.00000
     42      -2.6038      1.00000
     43      -2.5088      1.00000
     44      -2.4272      1.00000
     45      -2.3438      1.00000
     46      -2.0108      1.00000
     47      -1.9913      1.00000
     48      -1.9344      1.00000
     49      -1.8317      1.00000
     50      -1.7777      1.00000
     51      -1.6598      1.00000
     52      -1.5742      1.00000
     53      -1.5547      1.00000
     54      -1.4705      1.00000
     55      -1.4486      1.00000
     56      -1.3946      1.00000
     57      -1.2904      1.00000
     58      -1.1572      1.00000
     59      -1.1142      1.00000
     60      -0.7222      1.00000
     61      -0.7100      1.00000
     62      -0.6585      1.00000
     63      -0.6077      1.00000
     64      -0.4665      1.00000
     65      -0.2928      1.00000
     66      -0.0615      1.00000
     67       0.0001      1.00000
     68       0.1054      0.99989
     69       0.1870      0.91805
     70       0.3075      0.02186
     71       0.6444      0.00000
     72       1.6554      0.00000
     73       2.2153      0.00000
     74       2.2656      0.00000
     75       2.2913      0.00000
     76       3.1020      0.00000
     77       3.1430      0.00000
     78       4.2686      0.00000
     79       4.7607      0.00000
     80       4.9117      0.00000
     81       5.0840      0.00000
     82       5.7965      0.00000
     83       6.4033      0.00000
     84       6.8630      0.00000
     85       7.4316      0.00000
     86       7.5949      0.00000
     87       7.6499      0.00000
     88       7.6893      0.00000
     89       7.7143      0.00000
     90       8.0023      0.00000
     91       8.1275      0.00000
     92       8.2030      0.00000
     93       8.4833      0.00000
     94       8.8103      0.00000
     95       9.1750      0.00000
     96       9.5470      0.00000
     97       9.6347      0.00000
     98       9.6705      0.00000
     99       9.7555      0.00000
    100       9.9928      0.00000
    101      10.0853      0.00000
    102      10.3344      0.00000
    103      10.5456      0.00000
    104      10.7792      0.00000
    105      11.0106      0.00000
    106      11.2994      0.00000
    107      11.5063      0.00000
    108      11.7808      0.00000
    109      11.9376      0.00000
    110      12.2785      0.00000
    111      12.5710      0.00000
    112      12.6571      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9908      1.00000
      2     -16.2573      1.00000
      3      -8.2221      1.00000
      4      -7.1739      1.00000
      5      -7.1450      1.00000
      6      -6.1837      1.00000
      7      -5.9043      1.00000
      8      -5.8694      1.00000
      9      -5.6463      1.00000
     10      -5.5172      1.00000
     11      -5.4287      1.00000
     12      -5.3298      1.00000
     13      -5.2976      1.00000
     14      -5.1466      1.00000
     15      -5.1090      1.00000
     16      -4.8564      1.00000
     17      -4.8329      1.00000
     18      -4.6167      1.00000
     19      -4.5471      1.00000
     20      -4.4561      1.00000
     21      -4.4142      1.00000
     22      -4.1030      1.00000
     23      -4.0807      1.00000
     24      -4.0174      1.00000
     25      -3.9734      1.00000
     26      -3.9206      1.00000
     27      -3.8549      1.00000
     28      -3.6231      1.00000
     29      -3.5388      1.00000
     30      -3.4302      1.00000
     31      -3.2879      1.00000
     32      -3.2103      1.00000
     33      -3.1861      1.00000
     34      -3.1338      1.00000
     35      -3.0225      1.00000
     36      -2.8829      1.00000
     37      -2.8681      1.00000
     38      -2.8425      1.00000
     39      -2.7865      1.00000
     40      -2.7626      1.00000
     41      -2.7377      1.00000
     42      -2.6047      1.00000
     43      -2.4907      1.00000
     44      -2.4441      1.00000
     45      -2.3497      1.00000
     46      -2.0686      1.00000
     47      -1.9895      1.00000
     48      -1.9745      1.00000
     49      -1.8492      1.00000
     50      -1.6974      1.00000
     51      -1.6412      1.00000
     52      -1.5918      1.00000
     53      -1.5599      1.00000
     54      -1.4612      1.00000
     55      -1.4263      1.00000
     56      -1.3992      1.00000
     57      -1.2848      1.00000
     58      -1.1592      1.00000
     59      -1.0929      1.00000
     60      -0.7584      1.00000
     61      -0.7047      1.00000
     62      -0.6492      1.00000
     63      -0.5963      1.00000
     64      -0.4411      1.00000
     65      -0.3400      1.00000
     66      -0.0417      1.00000
     67       0.0107      1.00000
     68       0.1226      0.99934
     69       0.2054      0.80820
     70       0.2918      0.05781
     71       0.6118      0.00000
     72       1.6918      0.00000
     73       2.1691      0.00000
     74       2.2318      0.00000
     75       2.2875      0.00000
     76       3.0846      0.00000
     77       3.1527      0.00000
     78       4.4003      0.00000
     79       4.6672      0.00000
     80       4.9205      0.00000
     81       5.1150      0.00000
     82       5.6580      0.00000
     83       6.3626      0.00000
     84       6.9676      0.00000
     85       7.4929      0.00000
     86       7.5385      0.00000
     87       7.5866      0.00000
     88       7.6420      0.00000
     89       7.7362      0.00000
     90       8.0785      0.00000
     91       8.1653      0.00000
     92       8.1973      0.00000
     93       8.5393      0.00000
     94       8.9227      0.00000
     95       9.1448      0.00000
     96       9.5213      0.00000
     97       9.6583      0.00000
     98       9.7939      0.00000
     99       9.8410      0.00000
    100      10.0099      0.00000
    101      10.0684      0.00000
    102      10.3731      0.00000
    103      10.5299      0.00000
    104      10.8109      0.00000
    105      11.1049      0.00000
    106      11.3227      0.00000
    107      11.5523      0.00000
    108      11.6449      0.00000
    109      11.7415      0.00000
    110      12.2428      0.00000
    111      12.5166      0.00000
    112      12.6206      0.00000
 Fermi energy:         0.2361937920

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9851      1.00000
      2     -16.2405      1.00000
      3      -9.0022      1.00000
      4      -8.1988      1.00000
      5      -7.3741      1.00000
      6      -6.8541      1.00000
      7      -6.3761      1.00000
      8      -6.3235      1.00000
      9      -6.3117      1.00000
     10      -6.2067      1.00000
     11      -6.1449      1.00000
     12      -6.1393      1.00000
     13      -6.0037      1.00000
     14      -5.7494      1.00000
     15      -5.7228      1.00000
     16      -5.6906      1.00000
     17      -5.6552      1.00000
     18      -5.5008      1.00000
     19      -5.4666      1.00000
     20      -5.3337      1.00000
     21      -4.2015      1.00000
     22      -3.9789      1.00000
     23      -3.9439      1.00000
     24      -3.7386      1.00000
     25      -3.7216      1.00000
     26      -3.6787      1.00000
     27      -3.5076      1.00000
     28      -3.3456      1.00000
     29      -3.3409      1.00000
     30      -3.1048      1.00000
     31      -3.0874      1.00000
     32      -3.0029      1.00000
     33      -2.9991      1.00000
     34      -2.9084      1.00000
     35      -2.6673      1.00000
     36      -2.6367      1.00000
     37      -2.6129      1.00000
     38      -2.4878      1.00000
     39      -2.1924      1.00000
     40      -2.0685      1.00000
     41      -1.9567      1.00000
     42      -1.4638      1.00000
     43      -1.2668      1.00000
     44      -1.2117      1.00000
     45      -1.1828      1.00000
     46      -1.1568      1.00000
     47      -1.1410      1.00000
     48      -1.1270      1.00000
     49      -0.9374      1.00000
     50      -0.8133      1.00000
     51      -0.5812      1.00000
     52      -0.5156      1.00000
     53      -0.3533      1.00000
     54      -0.1371      1.00000
     55      -0.1131      1.00000
     56      -0.0424      1.00000
     57       0.0152      1.00000
     58       0.0275      1.00000
     59       0.0993      0.99995
     60       0.1399      0.99678
     61       0.3623      0.00018
     62       0.3689      0.00009
     63       0.3791      0.00003
     64       0.4526      0.00000
     65       0.4565      0.00000
     66       0.5557      0.00000
     67       0.6013      0.00000
     68       0.6399      0.00000
     69       0.6463      0.00000
     70       0.6546      0.00000
     71       1.1717      0.00000
     72       1.2418      0.00000
     73       1.3680      0.00000
     74       1.6677      0.00000
     75       2.7737      0.00000
     76       2.9417      0.00000
     77       2.9696      0.00000
     78       2.9954      0.00000
     79       3.0125      0.00000
     80       3.0617      0.00000
     81       4.5589      0.00000
     82       5.4620      0.00000
     83       5.8479      0.00000
     84       5.9948      0.00000
     85       6.0861      0.00000
     86       6.1955      0.00000
     87       6.2603      0.00000
     88       6.3254      0.00000
     89       6.4994      0.00000
     90       6.6372      0.00000
     91       7.0237      0.00000
     92       7.1162      0.00000
     93       7.8494      0.00000
     94       7.9945      0.00000
     95       8.7062      0.00000
     96       9.3597      0.00000
     97       9.6935      0.00000
     98       9.9796      0.00000
     99      10.1130      0.00000
    100      10.5336      0.00000
    101      10.8056      0.00000
    102      10.9079      0.00000
    103      11.0558      0.00000
    104      11.2548      0.00000
    105      11.3120      0.00000
    106      11.3207      0.00000
    107      11.3900      0.00000
    108      11.7112      0.00000
    109      11.8085      0.00000
    110      11.9795      0.00000
    111      12.1663      0.00000
    112      12.2281      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9842      1.00000
      2     -16.2433      1.00000
      3      -8.2238      1.00000
      4      -7.1702      1.00000
      5      -7.1175      1.00000
      6      -6.2131      1.00000
      7      -5.8985      1.00000
      8      -5.7887      1.00000
      9      -5.6434      1.00000
     10      -5.4807      1.00000
     11      -5.3943      1.00000
     12      -5.2896      1.00000
     13      -5.2610      1.00000
     14      -5.1122      1.00000
     15      -5.0590      1.00000
     16      -4.7713      1.00000
     17      -4.7344      1.00000
     18      -4.5577      1.00000
     19      -4.5008      1.00000
     20      -4.4110      1.00000
     21      -4.3803      1.00000
     22      -4.0770      1.00000
     23      -4.0025      1.00000
     24      -3.9485      1.00000
     25      -3.9217      1.00000
     26      -3.8400      1.00000
     27      -3.7868      1.00000
     28      -3.5754      1.00000
     29      -3.4848      1.00000
     30      -3.3870      1.00000
     31      -3.2385      1.00000
     32      -3.1598      1.00000
     33      -3.1483      1.00000
     34      -3.0724      1.00000
     35      -2.9971      1.00000
     36      -2.9018      1.00000
     37      -2.8424      1.00000
     38      -2.8188      1.00000
     39      -2.7434      1.00000
     40      -2.7124      1.00000
     41      -2.6937      1.00000
     42      -2.5701      1.00000
     43      -2.4427      1.00000
     44      -2.3678      1.00000
     45      -2.2823      1.00000
     46      -2.0164      1.00000
     47      -1.8987      1.00000
     48      -1.8754      1.00000
     49      -1.8513      1.00000
     50      -1.6583      1.00000
     51      -1.6398      1.00000
     52      -1.5461      1.00000
     53      -1.5015      1.00000
     54      -1.4260      1.00000
     55      -1.3623      1.00000
     56      -1.2529      1.00000
     57      -1.2382      1.00000
     58      -1.0928      1.00000
     59      -0.9174      1.00000
     60      -0.7935      1.00000
     61      -0.6790      1.00000
     62      -0.6146      1.00000
     63      -0.5175      1.00000
     64      -0.3745      1.00000
     65      -0.2509      1.00000
     66       0.0050      1.00000
     67       0.0423      1.00000
     68       0.1966      0.86881
     69       0.3342      0.00278
     70       0.3773      0.00003
     71       0.7222      0.00000
     72       1.6745      0.00000
     73       2.2305      0.00000
     74       2.3153      0.00000
     75       2.3429      0.00000
     76       3.0813      0.00000
     77       3.1805      0.00000
     78       4.4893      0.00000
     79       4.8376      0.00000
     80       5.0144      0.00000
     81       5.0532      0.00000
     82       5.7902      0.00000
     83       6.2890      0.00000
     84       7.0423      0.00000
     85       7.4142      0.00000
     86       7.6007      0.00000
     87       7.6432      0.00000
     88       7.6590      0.00000
     89       7.7177      0.00000
     90       8.1114      0.00000
     91       8.1673      0.00000
     92       8.1872      0.00000
     93       8.3629      0.00000
     94       8.9002      0.00000
     95       9.0947      0.00000
     96       9.5880      0.00000
     97       9.6490      0.00000
     98       9.6845      0.00000
     99       9.7774      0.00000
    100      10.0019      0.00000
    101      10.1097      0.00000
    102      10.1765      0.00000
    103      10.5624      0.00000
    104      10.7694      0.00000
    105      10.9287      0.00000
    106      11.1526      0.00000
    107      11.6332      0.00000
    108      11.6663      0.00000
    109      11.9016      0.00000
    110      12.2442      0.00000
    111      12.4928      0.00000
    112      12.6154      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9836      1.00000
      2     -16.2496      1.00000
      3      -8.2012      1.00000
      4      -7.1575      1.00000
      5      -7.1166      1.00000
      6      -6.1629      1.00000
      7      -5.9013      1.00000
      8      -5.8416      1.00000
      9      -5.5585      1.00000
     10      -5.4543      1.00000
     11      -5.3817      1.00000
     12      -5.2945      1.00000
     13      -5.2841      1.00000
     14      -5.1265      1.00000
     15      -5.0776      1.00000
     16      -4.7680      1.00000
     17      -4.7299      1.00000
     18      -4.5463      1.00000
     19      -4.4989      1.00000
     20      -4.4162      1.00000
     21      -4.3884      1.00000
     22      -4.1070      1.00000
     23      -3.9897      1.00000
     24      -3.9511      1.00000
     25      -3.9207      1.00000
     26      -3.8822      1.00000
     27      -3.7842      1.00000
     28      -3.6171      1.00000
     29      -3.4893      1.00000
     30      -3.4021      1.00000
     31      -3.2646      1.00000
     32      -3.1894      1.00000
     33      -3.1534      1.00000
     34      -3.0953      1.00000
     35      -3.0053      1.00000
     36      -2.8463      1.00000
     37      -2.8163      1.00000
     38      -2.7703      1.00000
     39      -2.7462      1.00000
     40      -2.7232      1.00000
     41      -2.6958      1.00000
     42      -2.5614      1.00000
     43      -2.4666      1.00000
     44      -2.3617      1.00000
     45      -2.2689      1.00000
     46      -1.9266      1.00000
     47      -1.8846      1.00000
     48      -1.8575      1.00000
     49      -1.8001      1.00000
     50      -1.7393      1.00000
     51      -1.6071      1.00000
     52      -1.5511      1.00000
     53      -1.4953      1.00000
     54      -1.4312      1.00000
     55      -1.4143      1.00000
     56      -1.3456      1.00000
     57      -1.2419      1.00000
     58      -1.1020      1.00000
     59      -1.0566      1.00000
     60      -0.6658      1.00000
     61      -0.6252      1.00000
     62      -0.6096      1.00000
     63      -0.5593      1.00000
     64      -0.4115      1.00000
     65      -0.2331      1.00000
     66      -0.0145      1.00000
     67       0.0622      1.00000
     68       0.1719      0.96540
     69       0.3075      0.02189
     70       0.3912      0.00001
     71       0.7035      0.00000
     72       1.7050      0.00000
     73       2.2701      0.00000
     74       2.3332      0.00000
     75       2.3484      0.00000
     76       3.1307      0.00000
     77       3.1706      0.00000
     78       4.2830      0.00000
     79       4.7864      0.00000
     80       4.9471      0.00000
     81       5.1146      0.00000
     82       5.8224      0.00000
     83       6.4128      0.00000
     84       6.8627      0.00000
     85       7.4304      0.00000
     86       7.5944      0.00000
     87       7.6807      0.00000
     88       7.7040      0.00000
     89       7.7238      0.00000
     90       7.9788      0.00000
     91       8.1480      0.00000
     92       8.2197      0.00000
     93       8.5012      0.00000
     94       8.8307      0.00000
     95       9.1757      0.00000
     96       9.5432      0.00000
     97       9.6348      0.00000
     98       9.6818      0.00000
     99       9.7646      0.00000
    100       9.9892      0.00000
    101      10.0907      0.00000
    102      10.3315      0.00000
    103      10.5480      0.00000
    104      10.7854      0.00000
    105      10.9922      0.00000
    106      11.2715      0.00000
    107      11.4990      0.00000
    108      11.7880      0.00000
    109      11.9442      0.00000
    110      12.2855      0.00000
    111      12.5636      0.00000
    112      12.6573      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9839      1.00000
      2     -16.2460      1.00000
      3      -8.2167      1.00000
      4      -7.1536      1.00000
      5      -7.1238      1.00000
      6      -6.1730      1.00000
      7      -5.8879      1.00000
      8      -5.8442      1.00000
      9      -5.6229      1.00000
     10      -5.4624      1.00000
     11      -5.3776      1.00000
     12      -5.2849      1.00000
     13      -5.2611      1.00000
     14      -5.1018      1.00000
     15      -5.0662      1.00000
     16      -4.7720      1.00000
     17      -4.7341      1.00000
     18      -4.5584      1.00000
     19      -4.5064      1.00000
     20      -4.4228      1.00000
     21      -4.3771      1.00000
     22      -4.0731      1.00000
     23      -4.0114      1.00000
     24      -3.9449      1.00000
     25      -3.9319      1.00000
     26      -3.8621      1.00000
     27      -3.7905      1.00000
     28      -3.5820      1.00000
     29      -3.4869      1.00000
     30      -3.3856      1.00000
     31      -3.2591      1.00000
     32      -3.1754      1.00000
     33      -3.1450      1.00000
     34      -3.0808      1.00000
     35      -2.9961      1.00000
     36      -2.8415      1.00000
     37      -2.8345      1.00000
     38      -2.8125      1.00000
     39      -2.7495      1.00000
     40      -2.7275      1.00000
     41      -2.7048      1.00000
     42      -2.5599      1.00000
     43      -2.4476      1.00000
     44      -2.3766      1.00000
     45      -2.2750      1.00000
     46      -2.0166      1.00000
     47      -1.8959      1.00000
     48      -1.8629      1.00000
     49      -1.8156      1.00000
     50      -1.6525      1.00000
     51      -1.5973      1.00000
     52      -1.5342      1.00000
     53      -1.5288      1.00000
     54      -1.4265      1.00000
     55      -1.3747      1.00000
     56      -1.3652      1.00000
     57      -1.2349      1.00000
     58      -1.1028      1.00000
     59      -1.0368      1.00000
     60      -0.7009      1.00000
     61      -0.6442      1.00000
     62      -0.5931      1.00000
     63      -0.5390      1.00000
     64      -0.3800      1.00000
     65      -0.2793      1.00000
     66       0.0093      1.00000
     67       0.0689      1.00000
     68       0.1902      0.90342
     69       0.3243      0.00637
     70       0.3827      0.00002
     71       0.6638      0.00000
     72       1.7419      0.00000
     73       2.2110      0.00000
     74       2.3127      0.00000
     75       2.3487      0.00000
     76       3.1106      0.00000
     77       3.1837      0.00000
     78       4.4185      0.00000
     79       4.6932      0.00000
     80       4.9494      0.00000
     81       5.1421      0.00000
     82       5.6904      0.00000
     83       6.3734      0.00000
     84       6.9660      0.00000
     85       7.4958      0.00000
     86       7.5369      0.00000
     87       7.6196      0.00000
     88       7.6648      0.00000
     89       7.7287      0.00000
     90       8.0547      0.00000
     91       8.1826      0.00000
     92       8.2199      0.00000
     93       8.5618      0.00000
     94       8.9417      0.00000
     95       9.1356      0.00000
     96       9.5330      0.00000
     97       9.6691      0.00000
     98       9.7860      0.00000
     99       9.8453      0.00000
    100      10.0191      0.00000
    101      10.0673      0.00000
    102      10.3655      0.00000
    103      10.5360      0.00000
    104      10.8161      0.00000
    105      11.0818      0.00000
    106      11.3034      0.00000
    107      11.5440      0.00000
    108      11.6475      0.00000
    109      11.7471      0.00000
    110      12.2515      0.00000
    111      12.5223      0.00000
    112      12.6139      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
 -6.624   0.004  -0.002  -0.007  -0.001  -6.723   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.535
 -0.007  -0.003   0.005  -6.448   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.723   0.003  -0.002  -0.007  -0.001  -6.806   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.535   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.605   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.535   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.431   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.606   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.788   0.004   0.003
  0.004  -6.535   0.003  -0.001  -0.011   0.004  -6.623   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.626   0.075  -0.070  -0.198  -0.003  -2.688  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.492   0.111  -0.032   0.029  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.558   0.006   0.027   0.047  -0.071  -2.642  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.198  -0.032   0.006   2.549   0.002   0.018   0.021  -0.004  -1.712  -0.003   0.001  -0.059  -0.002   0.001   0.003
 -1.705  -0.003   0.029   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.688  -0.049   0.047   0.018   0.002   2.637   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.939  -0.071   0.021  -0.019   0.032   3.167   0.047  -0.014  -0.839   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.642  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.468   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.839  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.002  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.088  -0.016  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.060   0.009   0.027   0.012  -0.013  -0.033  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.188   0.009   0.082  -0.096  -0.005  -0.110  -0.006  -0.055   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.005  -0.052  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.012   0.082   0.006   0.119  -0.038  -0.007  -0.050  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.010   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.033  -0.005  -0.017  -0.007   0.008   0.013   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.110  -0.005  -0.050   0.057   0.003   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.017  -0.006  -0.052  -0.004   0.010   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.055  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.118        -0.054
    CHARGE:  cpu time      0.4292: real time      0.4292
    FORLOC:  cpu time      0.0142: real time      0.0142
    FORNL :  cpu time      1.9059: real time      1.9062
    STRESS:  cpu time      3.1478: real time      3.1483
    FORCOR:  cpu time      0.0457: real time      0.0457
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0841: real time      0.0841
    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   289.56963   289.56963   289.56963
  Ewald   35321.14355 35311.89051-42102.00746   129.91725   105.76682    98.85350
  Hartree 37509.75954 37527.49413-36590.66478    77.48872    54.01703    47.31700
  E(xc)    -592.06407  -592.22176  -598.17279     0.18146     0.22475     0.20889
  Local  -75148.89639-75165.27938 76248.37858  -193.63930  -147.52428  -133.75648
  n-local    -3.42770    -2.02824    -3.82946     3.94687     1.37944     1.36031
  augment   629.28738   629.17947   672.97909    -2.49560    -1.32878    -1.48922
  Kinetic  1975.21254  1981.70857  2093.72330   -15.73056   -12.45576   -12.52840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.41550   -19.68707     9.97612    -0.33115     0.07922    -0.03441
  in kB     -56.93943   -57.73586    29.25675    -0.97117     0.23233    -0.10091
  external pressure =      -28.47 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.386E-01 0.192E+04   -.140E+00 -.436E-01 -.192E+04   0.924E-02 0.167E-02 -.120E+01   0.162E-03 0.192E-03 -.461E-02
   -.707E-01 0.856E-01 0.192E+04   0.139E+00 -.842E-01 -.192E+04   -.558E-01 0.476E-03 -.109E+01   -.161E-03 0.221E-03 -.468E-02
   0.753E-01 -.902E-01 0.192E+04   -.364E-01 0.144E+00 -.192E+04   -.181E-01 -.393E-01 -.128E+01   0.291E-04 -.300E-03 -.470E-02
   -.828E-02 0.218E-01 0.192E+04   0.338E-01 -.180E-01 -.192E+04   -.381E-01 -.510E-02 -.207E+01   -.245E-04 -.116E-03 -.495E-02
   0.469E+00 0.255E+01 0.216E+03   -.477E+00 -.283E+01 -.216E+03   0.222E-01 0.238E+00 0.101E+01   -.162E-04 -.576E-04 -.445E-02
   0.484E+00 -.835E+00 0.216E+03   -.437E+00 0.817E+00 -.216E+03   -.606E-01 0.380E-01 0.106E+01   0.103E-04 -.472E-04 -.446E-02
   -.261E+01 -.385E+00 0.214E+03   0.292E+01 0.603E+00 -.214E+03   -.265E+00 -.255E+00 0.999E+00   0.242E-04 0.525E-04 -.445E-02
   0.345E+01 -.425E+00 0.216E+03   -.367E+01 0.568E+00 -.216E+03   0.158E+00 -.126E+00 0.996E+00   -.107E-04 0.331E-04 -.445E-02
   0.154E+02 0.129E+02 -.133E+04   -.154E+02 -.129E+02 0.134E+04   -.180E-01 -.417E-01 -.109E+01   0.548E-03 -.240E-03 0.531E-03
   -.131E+02 0.441E+01 -.145E+04   0.130E+02 -.451E+01 0.145E+04   0.740E-01 0.109E+00 0.353E+00   0.227E-03 -.537E-03 0.439E-03
   -.795E+01 -.180E+02 -.145E+04   0.790E+01 0.181E+02 0.145E+04   0.509E-01 -.147E+00 0.116E+01   0.232E-03 -.784E-03 0.107E-02
   0.592E+01 -.112E+01 -.146E+04   -.588E+01 0.111E+01 0.146E+04   -.425E-01 0.220E-01 0.773E+00   -.287E-03 -.753E-03 0.419E-03
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.674E+01   0.235E-03 -.993E-04 0.828E-03
   -.704E+02 -.163E+03 -.135E+04   0.528E+02 0.204E+03 0.136E+04   0.176E+02 -.412E+02 -.158E+02   0.112E-03 0.438E-03 -.746E-03
   -.875E+02 0.257E+02 -.217E+03   0.949E+02 -.289E+02 0.218E+03   -.743E+01 0.320E+01 -.204E+00   -.598E-04 0.680E-04 0.665E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.966E+01 0.232E+02   -.284E-13 -.178E-13 -.117E-11   0.336E+02 -.966E+01 -.232E+02   0.102E-02 -.193E-02 -.341E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004535     -0.003215     -1.024728
      4.15779      0.80017      8.00000         0.012032      0.002005     -0.940072
      2.77186      3.20067      8.00000         0.020947      0.013982     -1.058285
      5.54372      3.20067      8.00000        -0.012540     -0.001435     -1.478699
      5.54372      1.60033     10.26321         0.015052     -0.046085      1.185346
      2.77186      1.60033     10.26321        -0.013410      0.019079      1.010026
      6.92965      4.00083     10.26321         0.044777     -0.036931      1.181327
      4.15779      4.00083     10.26321        -0.058932      0.016583      1.122996
      8.26998      4.78174     12.75399         0.000028      0.007192     -0.002433
      5.50158      4.77700     12.66060        -0.001501      0.004718     -0.000260
      6.88347      2.37783     12.67756        -0.002330      0.007593      0.000701
      4.11654      2.38064     12.66588        -0.003208      0.007830     -0.000517
      8.24792      4.69281     14.77641         0.004749      0.004972     -0.005674
      0.71511      0.90664     15.38891         0.000654      0.004518      0.001868
      1.61599      0.50211     15.40398        -0.001782     -0.000807      0.008403
 -----------------------------------------------------------------------------------
    total drift:                               -0.000765      0.000701     -0.000348


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73750933 eV

  energy  without entropy=      -84.71341015  energy(sigma->0) =      -84.72545974
 d Force =-0.2399191E-05[-0.271E-05,-0.209E-05]  d Energy =-0.2555324E-05 0.156E-06
 d Force = 0.4947838E+00[ 0.495E+00, 0.495E+00]  d Ewald  = 0.4947838E+00 0.385E-09
 


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


    POTLOK:  cpu time      2.3083: real time      2.3109


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.382E-05   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  54.0459
 eigenvalue spectrum of G is116.8786116.8786  3.2483 10.4394 22.7846


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


      MLFF:  cpu time      0.0008: real time      0.0017
    WAVPRE:  cpu time      0.2962: real time      0.2963
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.3038: real time      0.3039
     LOOP+:  cpu time     29.8438: real time     29.8615


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1975: real time      2.2001
     EDDAV:  cpu time      1.2924: real time      1.2928
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2770: real time      0.2771
    MIXING:  cpu time      0.0663: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time      3.9229: real time      3.9261

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1069120E-04  (-0.2331525E-02)
 number of electron     133.0000009 magnetization       1.1171487
 augmentation part       38.4825632 magnetization       0.5766351

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007942 electrons x Angstroem
 Tr[quadrupol]      -642.488262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.182789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25866E-02    rms(broyden)= 0.25755E-02
  rms(prec ) = 0.26400E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75241248
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.45709226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70929596
  PAW double counting   =     11454.27025404   -11149.74500012
  entropy T*S    EENTRO =        -0.02410162
  eigenvalues    EBANDS =      -484.77627669
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73752010 eV

  energy without entropy =      -84.71341848  energy(sigma->0) =      -84.72546929


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




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


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.2055: real time      2.2065
     EDDAV:  cpu time      1.3304: real time      1.3308
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2952: real time      0.2953
    MIXING:  cpu time      0.0666: real time      0.0666
    --------------------------------------------
      LOOP:  cpu time      3.9980: real time      3.9997

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3164260E-04  (-0.3480845E-04)
 number of electron     133.0000009 magnetization       1.1171614
 augmentation part       38.4827258 magnetization       0.5768363

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008033 electrons x Angstroem
 Tr[quadrupol]      -642.488751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.184871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15980E-02    rms(broyden)= 0.15966E-02
  rms(prec ) = 0.16845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  0.8091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75449434
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.47341596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70969200
  PAW double counting   =     11454.42527686   -11149.90081287
  entropy T*S    EENTRO =        -0.02410626
  eigenvalues    EBANDS =      -484.76166796
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73755174 eV

  energy without entropy =      -84.71344548  energy(sigma->0) =      -84.72549861


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




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


    POTLOK:  cpu time      0.0984: real time      0.0985
    SETDIJ:  cpu time      2.1815: real time      2.1821
     EDDAV:  cpu time      1.3499: real time      1.3502
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2724: real time      0.2726
    MIXING:  cpu time      0.0677: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time      3.9705: real time      3.9717

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.8011120E-06  (-0.1544217E-05)
 number of electron     133.0000009 magnetization       1.1171927
 augmentation part       38.4825290 magnetization       0.5766997

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007840 electrons x Angstroem
 Tr[quadrupol]      -642.489114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.180448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12138E-02    rms(broyden)= 0.12138E-02
  rms(prec ) = 0.14419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  1.0281  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75007177
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.48558053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70959355
  PAW double counting   =     11454.47422862   -11149.94979376
  entropy T*S    EENTRO =        -0.02409436
  eigenvalues    EBANDS =      -484.74496435
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73755094 eV

  energy without entropy =      -84.71345658  energy(sigma->0) =      -84.72550376


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




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


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.1769: real time      2.1808
     EDDAV:  cpu time      1.3320: real time      1.3324
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2714: real time      0.2716
    MIXING:  cpu time      0.0685: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time      3.9491: real time      3.9536

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2545072E-05  (-0.2833721E-05)
 number of electron     133.0000009 magnetization       1.1172417
 augmentation part       38.4825813 magnetization       0.5767592

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008411 electrons x Angstroem
 Tr[quadrupol]      -642.489512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.193574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15766E-02    rms(broyden)= 0.15764E-02
  rms(prec ) = 0.22141E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  1.4250  0.6841  0.2216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76319534
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.48294975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70954629
  PAW double counting   =     11454.49101353   -11149.96684317
  entropy T*S    EENTRO =        -0.02412998
  eigenvalues    EBANDS =      -484.76037387
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73755349 eV

  energy without entropy =      -84.71342351  energy(sigma->0) =      -84.72548850


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1021
    SETDIJ:  cpu time      2.1704: real time      2.1728
     EDDAV:  cpu time      1.3191: real time      1.3205
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2950: real time      0.2950
    MIXING:  cpu time      0.0695: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time      3.9567: real time      3.9604

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3491696E-05  (-0.2053619E-05)
 number of electron     133.0000009 magnetization       1.1172641
 augmentation part       38.4825885 magnetization       0.5769669

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007928 electrons x Angstroem
 Tr[quadrupol]      -642.489621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.182462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86297E-03    rms(broyden)= 0.86282E-03
  rms(prec ) = 0.10174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9123
  2.1870  0.8688  0.4146  0.1789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75208555
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.49718795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70974269
  PAW double counting   =     11454.51273261   -11149.98893348
  entropy T*S    EENTRO =        -0.02408819
  eigenvalues    EBANDS =      -484.73488934
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73755000 eV

  energy without entropy =      -84.71346180  energy(sigma->0) =      -84.72550590


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




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


    POTLOK:  cpu time      0.1009: real time      0.1010
    SETDIJ:  cpu time      2.1519: real time      2.1526
     EDDAV:  cpu time      1.3649: real time      1.3655
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3165: real time      0.3166
    MIXING:  cpu time      0.0693: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time      4.0041: real time      4.0055

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.2709130E-06  (-0.3437182E-06)
 number of electron     133.0000009 magnetization       1.1172917
 augmentation part       38.4826211 magnetization       0.5767658

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008059 electrons x Angstroem
 Tr[quadrupol]      -642.489862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.185484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34053E-03    rms(broyden)= 0.34052E-03
  rms(prec ) = 0.36928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8709
  2.3633  0.8472  0.6012  0.3599  0.1829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75510666
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.49884709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70974680
  PAW double counting   =     11454.52289369   -11149.99930241
  entropy T*S    EENTRO =        -0.02410806
  eigenvalues    EBANDS =      -484.73602744
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73754973 eV

  energy without entropy =      -84.71344167  energy(sigma->0) =      -84.72549570


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




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


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.1376: real time      2.1381
     EDDAV:  cpu time      1.1366: real time      1.1369
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2685: real time      0.2685
    MIXING:  cpu time      0.0706: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time      3.7257: real time      3.7266

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1450753E-06  (-0.3531647E-07)
 number of electron     133.0000009 magnetization       1.1172957
 augmentation part       38.4825671 magnetization       0.5769060

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008116 electrons x Angstroem
 Tr[quadrupol]      -642.490246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.186794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17473E-03    rms(broyden)= 0.17464E-03
  rms(prec ) = 0.20090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.3608  0.7593  0.7593  0.4712  0.1842  0.3159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75641636
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.50578326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70964637
  PAW double counting   =     11454.52878277   -11150.00513559
  entropy T*S    EENTRO =        -0.02410175
  eigenvalues    EBANDS =      -484.73036259
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73754958 eV

  energy without entropy =      -84.71344783  energy(sigma->0) =      -84.72549870


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0976: real time      0.0977
    SETDIJ:  cpu time      2.1510: real time      2.1514
     EDDAV:  cpu time      1.0648: real time      1.0651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2700: real time      0.2701
    MIXING:  cpu time      0.0724: real time      0.0724
    --------------------------------------------
      LOOP:  cpu time      3.6565: real time      3.6574

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2039378E-06  (-0.1213153E-07)
 number of electron     133.0000009 magnetization       1.1173130
 augmentation part       38.4825826 magnetization       0.5768369

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008114 electrons x Angstroem
 Tr[quadrupol]      -642.490286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.186754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11902E-03    rms(broyden)= 0.11901E-03
  rms(prec ) = 0.13444E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.3560  0.8945  0.8945  0.5873  0.1838  0.4058  0.3110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75637674
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.50656522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70966014
  PAW double counting   =     11454.52578378   -11150.00214427
  entropy T*S    EENTRO =        -0.02410522
  eigenvalues    EBANDS =      -484.72954384
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73754979 eV

  energy without entropy =      -84.71344457  energy(sigma->0) =      -84.72549718


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




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


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.1566: real time      2.1571
     EDDAV:  cpu time      1.0422: real time      1.0424
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2992: real time      3.3000

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.9964424E-07  (-0.2289146E-08)
 number of electron     133.0000009 magnetization       1.1173130
 augmentation part       38.4825826 magnetization       0.5768369

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008123 electrons x Angstroem
 Tr[quadrupol]      -642.490386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.186946 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75656810
  Ewald energy   TEWEN  =     28532.95702876
  -Hartree energ DENC   =    -38448.50879202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70969869
  PAW double counting   =     11454.52585461   -11150.00223298
  entropy T*S    EENTRO =        -0.02410346
  eigenvalues    EBANDS =      -484.72753094
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73754988 eV

  energy without entropy =      -84.71344642  energy(sigma->0) =      -84.72549815


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




 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 -73.5519       2 -73.5704       3 -73.5739       4 -73.5839       5 -73.9449
       6 -73.7831       7 -73.9337       8 -73.9475       9 -74.4392      10 -73.4782
      11 -73.5041      12 -73.4454      13 -76.5480      14 -76.9637      15 -39.8233
 
 
 
 E-fermi :   0.2366     XC(G=0):  -5.8464     alpha+bet : -5.8268

 val. band max:        0.2364997929   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2468927995   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0103930066
 Fermi energy:         0.2366225290

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9907      1.00000
      2     -16.2523      1.00000
      3      -9.0171      1.00000
      4      -8.2035      1.00000
      5      -7.3812      1.00000
      6      -6.8991      1.00000
      7      -6.4443      1.00000
      8      -6.4046      1.00000
      9      -6.3979      1.00000
     10      -6.2376      1.00000
     11      -6.1766      1.00000
     12      -6.1719      1.00000
     13      -6.0257      1.00000
     14      -5.7706      1.00000
     15      -5.7412      1.00000
     16      -5.7218      1.00000
     17      -5.6739      1.00000
     18      -5.5573      1.00000
     19      -5.5216      1.00000
     20      -5.3687      1.00000
     21      -4.2190      1.00000
     22      -4.0014      1.00000
     23      -3.9659      1.00000
     24      -3.8008      1.00000
     25      -3.7817      1.00000
     26      -3.7439      1.00000
     27      -3.5929      1.00000
     28      -3.4622      1.00000
     29      -3.4597      1.00000
     30      -3.1510      1.00000
     31      -3.1387      1.00000
     32      -3.0323      1.00000
     33      -3.0275      1.00000
     34      -2.9493      1.00000
     35      -2.7300      1.00000
     36      -2.7056      1.00000
     37      -2.6647      1.00000
     38      -2.5182      1.00000
     39      -2.2210      1.00000
     40      -2.0929      1.00000
     41      -1.9856      1.00000
     42      -1.4982      1.00000
     43      -1.3427      1.00000
     44      -1.2571      1.00000
     45      -1.2476      1.00000
     46      -1.2092      1.00000
     47      -1.1969      1.00000
     48      -1.1724      1.00000
     49      -1.0106      1.00000
     50      -0.8520      1.00000
     51      -0.6139      1.00000
     52      -0.5407      1.00000
     53      -0.3909      1.00000
     54      -0.2049      1.00000
     55      -0.1768      1.00000
     56      -0.0937      1.00000
     57      -0.0324      1.00000
     58      -0.0206      1.00000
     59       0.0387      1.00000
     60       0.0756      1.00000
     61       0.2149      0.73022
     62       0.2365      0.50138
     63       0.2469      0.38572
     64       0.4129      0.00000
     65       0.4216      0.00000
     66       0.5049      0.00000
     67       0.5617      0.00000
     68       0.5639      0.00000
     69       0.5670      0.00000
     70       0.6283      0.00000
     71       1.1561      0.00000
     72       1.2356      0.00000
     73       1.3598      0.00000
     74       1.6528      0.00000
     75       2.7382      0.00000
     76       2.8896      0.00000
     77       2.9312      0.00000
     78       2.9651      0.00000
     79       2.9748      0.00000
     80       3.0111      0.00000
     81       4.5506      0.00000
     82       5.4523      0.00000
     83       5.8440      0.00000
     84       5.9755      0.00000
     85       6.0571      0.00000
     86       6.1376      0.00000
     87       6.2282      0.00000
     88       6.3001      0.00000
     89       6.4794      0.00000
     90       6.5910      0.00000
     91       6.9833      0.00000
     92       7.0680      0.00000
     93       7.8310      0.00000
     94       7.9772      0.00000
     95       8.6823      0.00000
     96       9.3493      0.00000
     97       9.6814      0.00000
     98       9.9675      0.00000
     99      10.0948      0.00000
    100      10.5227      0.00000
    101      10.7886      0.00000
    102      10.8938      0.00000
    103      11.0420      0.00000
    104      11.2424      0.00000
    105      11.3042      0.00000
    106      11.3144      0.00000
    107      11.3821      0.00000
    108      11.7004      0.00000
    109      11.8000      0.00000
    110      11.9702      0.00000
    111      12.1584      0.00000
    112      12.2181      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9898      1.00000
      2     -16.2551      1.00000
      3      -8.2280      1.00000
      4      -7.1898      1.00000
      5      -7.1390      1.00000
      6      -6.2248      1.00000
      7      -5.9170      1.00000
      8      -5.8099      1.00000
      9      -5.6674      1.00000
     10      -5.5324      1.00000
     11      -5.4483      1.00000
     12      -5.3338      1.00000
     13      -5.2977      1.00000
     14      -5.1580      1.00000
     15      -5.1020      1.00000
     16      -4.8566      1.00000
     17      -4.8327      1.00000
     18      -4.6155      1.00000
     19      -4.5428      1.00000
     20      -4.4441      1.00000
     21      -4.4173      1.00000
     22      -4.1071      1.00000
     23      -4.0735      1.00000
     24      -4.0108      1.00000
     25      -3.9743      1.00000
     26      -3.8958      1.00000
     27      -3.8502      1.00000
     28      -3.6191      1.00000
     29      -3.5381      1.00000
     30      -3.4161      1.00000
     31      -3.2762      1.00000
     32      -3.2080      1.00000
     33      -3.1747      1.00000
     34      -3.1155      1.00000
     35      -3.0230      1.00000
     36      -2.9412      1.00000
     37      -2.8825      1.00000
     38      -2.8498      1.00000
     39      -2.7802      1.00000
     40      -2.7482      1.00000
     41      -2.7215      1.00000
     42      -2.6174      1.00000
     43      -2.4876      1.00000
     44      -2.4357      1.00000
     45      -2.3591      1.00000
     46      -2.0669      1.00000
     47      -1.9909      1.00000
     48      -1.9788      1.00000
     49      -1.8992      1.00000
     50      -1.7046      1.00000
     51      -1.6735      1.00000
     52      -1.5736      1.00000
     53      -1.5624      1.00000
     54      -1.4609      1.00000
     55      -1.4159      1.00000
     56      -1.2960      1.00000
     57      -1.2774      1.00000
     58      -1.1508      1.00000
     59      -0.9791      1.00000
     60      -0.8413      1.00000
     61      -0.7386      1.00000
     62      -0.6607      1.00000
     63      -0.5995      1.00000
     64      -0.4266      1.00000
     65      -0.3068      1.00000
     66      -0.0470      1.00000
     67      -0.0157      1.00000
     68       0.1278      0.99895
     69       0.2141      0.73836
     70       0.2874      0.07530
     71       0.6751      0.00000
     72       1.6256      0.00000
     73       2.1782      0.00000
     74       2.2446      0.00000
     75       2.2820      0.00000
     76       3.0604      0.00000
     77       3.1449      0.00000
     78       4.4690      0.00000
     79       4.8152      0.00000
     80       4.9801      0.00000
     81       5.0249      0.00000
     82       5.7609      0.00000
     83       6.2780      0.00000
     84       7.0330      0.00000
     85       7.4090      0.00000
     86       7.5655      0.00000
     87       7.6235      0.00000
     88       7.6392      0.00000
     89       7.6988      0.00000
     90       8.0995      0.00000
     91       8.1553      0.00000
     92       8.1717      0.00000
     93       8.3415      0.00000
     94       8.8733      0.00000
     95       9.0812      0.00000
     96       9.5781      0.00000
     97       9.6329      0.00000
     98       9.6739      0.00000
     99       9.7598      0.00000
    100       9.9908      0.00000
    101      10.0972      0.00000
    102      10.1668      0.00000
    103      10.5522      0.00000
    104      10.7585      0.00000
    105      10.9175      0.00000
    106      11.1457      0.00000
    107      11.6231      0.00000
    108      11.6586      0.00000
    109      11.8908      0.00000
    110      12.2290      0.00000
    111      12.4743      0.00000
    112      12.6075      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9892      1.00000
      2     -16.2614      1.00000
      3      -8.2054      1.00000
      4      -7.1762      1.00000
      5      -7.1379      1.00000
      6      -6.1753      1.00000
      7      -5.9212      1.00000
      8      -5.8589      1.00000
      9      -5.5862      1.00000
     10      -5.4960      1.00000
     11      -5.4408      1.00000
     12      -5.3297      1.00000
     13      -5.3280      1.00000
     14      -5.1685      1.00000
     15      -5.1226      1.00000
     16      -4.8548      1.00000
     17      -4.8340      1.00000
     18      -4.5996      1.00000
     19      -4.5441      1.00000
     20      -4.4520      1.00000
     21      -4.4262      1.00000
     22      -4.1327      1.00000
     23      -4.0531      1.00000
     24      -4.0205      1.00000
     25      -3.9637      1.00000
     26      -3.9434      1.00000
     27      -3.8511      1.00000
     28      -3.6601      1.00000
     29      -3.5352      1.00000
     30      -3.4476      1.00000
     31      -3.2898      1.00000
     32      -3.2225      1.00000
     33      -3.2030      1.00000
     34      -3.1471      1.00000
     35      -3.0339      1.00000
     36      -2.8881      1.00000
     37      -2.8514      1.00000
     38      -2.8050      1.00000
     39      -2.7790      1.00000
     40      -2.7537      1.00000
     41      -2.7301      1.00000
     42      -2.6035      1.00000
     43      -2.5085      1.00000
     44      -2.4271      1.00000
     45      -2.3436      1.00000
     46      -2.0106      1.00000
     47      -1.9910      1.00000
     48      -1.9340      1.00000
     49      -1.8311      1.00000
     50      -1.7772      1.00000
     51      -1.6593      1.00000
     52      -1.5741      1.00000
     53      -1.5544      1.00000
     54      -1.4702      1.00000
     55      -1.4483      1.00000
     56      -1.3946      1.00000
     57      -1.2901      1.00000
     58      -1.1566      1.00000
     59      -1.1144      1.00000
     60      -0.7219      1.00000
     61      -0.7095      1.00000
     62      -0.6582      1.00000
     63      -0.6073      1.00000
     64      -0.4663      1.00000
     65      -0.2923      1.00000
     66      -0.0610      1.00000
     67       0.0005      1.00000
     68       0.1059      0.99989
     69       0.1874      0.91813
     70       0.3079      0.02192
     71       0.6449      0.00000
     72       1.6561      0.00000
     73       2.2156      0.00000
     74       2.2662      0.00000
     75       2.2917      0.00000
     76       3.1024      0.00000
     77       3.1434      0.00000
     78       4.2684      0.00000
     79       4.7609      0.00000
     80       4.9121      0.00000
     81       5.0842      0.00000
     82       5.7967      0.00000
     83       6.3995      0.00000
     84       6.8526      0.00000
     85       7.4249      0.00000
     86       7.5859      0.00000
     87       7.6475      0.00000
     88       7.6834      0.00000
     89       7.6943      0.00000
     90       7.9714      0.00000
     91       8.1268      0.00000
     92       8.2012      0.00000
     93       8.4803      0.00000
     94       8.8060      0.00000
     95       9.1649      0.00000
     96       9.5345      0.00000
     97       9.6202      0.00000
     98       9.6664      0.00000
     99       9.7491      0.00000
    100       9.9780      0.00000
    101      10.0765      0.00000
    102      10.3224      0.00000
    103      10.5366      0.00000
    104      10.7735      0.00000
    105      10.9837      0.00000
    106      11.2693      0.00000
    107      11.4913      0.00000
    108      11.7759      0.00000
    109      11.9302      0.00000
    110      12.2696      0.00000
    111      12.5518      0.00000
    112      12.6461      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9895      1.00000
      2     -16.2578      1.00000
      3      -8.2208      1.00000
      4      -7.1738      1.00000
      5      -7.1448      1.00000
      6      -6.1852      1.00000
      7      -5.9043      1.00000
      8      -5.8692      1.00000
      9      -5.6457      1.00000
     10      -5.5167      1.00000
     11      -5.4283      1.00000
     12      -5.3295      1.00000
     13      -5.2972      1.00000
     14      -5.1465      1.00000
     15      -5.1087      1.00000
     16      -4.8561      1.00000
     17      -4.8325      1.00000
     18      -4.6166      1.00000
     19      -4.5470      1.00000
     20      -4.4561      1.00000
     21      -4.4142      1.00000
     22      -4.1027      1.00000
     23      -4.0803      1.00000
     24      -4.0171      1.00000
     25      -3.9732      1.00000
     26      -3.9206      1.00000
     27      -3.8550      1.00000
     28      -3.6232      1.00000
     29      -3.5389      1.00000
     30      -3.4300      1.00000
     31      -3.2882      1.00000
     32      -3.2102      1.00000
     33      -3.1859      1.00000
     34      -3.1336      1.00000
     35      -3.0222      1.00000
     36      -2.8826      1.00000
     37      -2.8676      1.00000
     38      -2.8423      1.00000
     39      -2.7860      1.00000
     40      -2.7623      1.00000
     41      -2.7374      1.00000
     42      -2.6044      1.00000
     43      -2.4907      1.00000
     44      -2.4437      1.00000
     45      -2.3492      1.00000
     46      -2.0676      1.00000
     47      -1.9892      1.00000
     48      -1.9742      1.00000
     49      -1.8493      1.00000
     50      -1.6971      1.00000
     51      -1.6406      1.00000
     52      -1.5912      1.00000
     53      -1.5599      1.00000
     54      -1.4610      1.00000
     55      -1.4260      1.00000
     56      -1.3991      1.00000
     57      -1.2845      1.00000
     58      -1.1586      1.00000
     59      -1.0931      1.00000
     60      -0.7581      1.00000
     61      -0.7043      1.00000
     62      -0.6488      1.00000
     63      -0.5961      1.00000
     64      -0.4404      1.00000
     65      -0.3394      1.00000
     66      -0.0414      1.00000
     67       0.0110      1.00000
     68       0.1229      0.99935
     69       0.2057      0.80880
     70       0.2925      0.05686
     71       0.6128      0.00000
     72       1.6925      0.00000
     73       2.1699      0.00000
     74       2.2324      0.00000
     75       2.2878      0.00000
     76       3.0849      0.00000
     77       3.1533      0.00000
     78       4.3999      0.00000
     79       4.6679      0.00000
     80       4.9210      0.00000
     81       5.1151      0.00000
     82       5.6580      0.00000
     83       6.3585      0.00000
     84       6.9564      0.00000
     85       7.4856      0.00000
     86       7.5308      0.00000
     87       7.5851      0.00000
     88       7.6386      0.00000
     89       7.7115      0.00000
     90       8.0479      0.00000
     91       8.1636      0.00000
     92       8.1968      0.00000
     93       8.5387      0.00000
     94       8.9164      0.00000
     95       9.1308      0.00000
     96       9.5168      0.00000
     97       9.6487      0.00000
     98       9.7764      0.00000
     99       9.8311      0.00000
    100      10.0030      0.00000
    101      10.0564      0.00000
    102      10.3557      0.00000
    103      10.5259      0.00000
    104      10.8046      0.00000
    105      11.0740      0.00000
    106      11.2969      0.00000
    107      11.5380      0.00000
    108      11.6381      0.00000
    109      11.7356      0.00000
    110      12.2339      0.00000
    111      12.5069      0.00000
    112      12.6013      0.00000
 Fermi energy:         0.2366225290

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9839      1.00000
      2     -16.2410      1.00000
      3      -9.0020      1.00000
      4      -8.1976      1.00000
      5      -7.3740      1.00000
      6      -6.8538      1.00000
      7      -6.3762      1.00000
      8      -6.3233      1.00000
      9      -6.3114      1.00000
     10      -6.2071      1.00000
     11      -6.1448      1.00000
     12      -6.1392      1.00000
     13      -6.0043      1.00000
     14      -5.7492      1.00000
     15      -5.7227      1.00000
     16      -5.6902      1.00000
     17      -5.6550      1.00000
     18      -5.5006      1.00000
     19      -5.4665      1.00000
     20      -5.3332      1.00000
     21      -4.2016      1.00000
     22      -3.9785      1.00000
     23      -3.9437      1.00000
     24      -3.7381      1.00000
     25      -3.7211      1.00000
     26      -3.6786      1.00000
     27      -3.5071      1.00000
     28      -3.3452      1.00000
     29      -3.3405      1.00000
     30      -3.1046      1.00000
     31      -3.0872      1.00000
     32      -3.0026      1.00000
     33      -2.9989      1.00000
     34      -2.9080      1.00000
     35      -2.6672      1.00000
     36      -2.6366      1.00000
     37      -2.6127      1.00000
     38      -2.4874      1.00000
     39      -2.1923      1.00000
     40      -2.0682      1.00000
     41      -1.9569      1.00000
     42      -1.4636      1.00000
     43      -1.2664      1.00000
     44      -1.2114      1.00000
     45      -1.1824      1.00000
     46      -1.1567      1.00000
     47      -1.1406      1.00000
     48      -1.1267      1.00000
     49      -0.9371      1.00000
     50      -0.8129      1.00000
     51      -0.5809      1.00000
     52      -0.5153      1.00000
     53      -0.3527      1.00000
     54      -0.1366      1.00000
     55      -0.1126      1.00000
     56      -0.0420      1.00000
     57       0.0158      1.00000
     58       0.0277      1.00000
     59       0.0998      0.99995
     60       0.1403      0.99679
     61       0.3627      0.00018
     62       0.3692      0.00009
     63       0.3794      0.00003
     64       0.4530      0.00000
     65       0.4568      0.00000
     66       0.5562      0.00000
     67       0.6016      0.00000
     68       0.6403      0.00000
     69       0.6466      0.00000
     70       0.6549      0.00000
     71       1.1722      0.00000
     72       1.2421      0.00000
     73       1.3684      0.00000
     74       1.6682      0.00000
     75       2.7741      0.00000
     76       2.9415      0.00000
     77       2.9708      0.00000
     78       2.9960      0.00000
     79       3.0126      0.00000
     80       3.0621      0.00000
     81       4.5581      0.00000
     82       5.4742      0.00000
     83       5.8675      0.00000
     84       5.9970      0.00000
     85       6.0867      0.00000
     86       6.1960      0.00000
     87       6.2656      0.00000
     88       6.3265      0.00000
     89       6.5363      0.00000
     90       6.6407      0.00000
     91       7.0358      0.00000
     92       7.1177      0.00000
     93       7.8721      0.00000
     94       8.0152      0.00000
     95       8.7281      0.00000
     96       9.3660      0.00000
     97       9.6938      0.00000
     98       9.9831      0.00000
     99      10.1141      0.00000
    100      10.5342      0.00000
    101      10.8154      0.00000
    102      10.9154      0.00000
    103      11.0566      0.00000
    104      11.2637      0.00000
    105      11.3174      0.00000
    106      11.3248      0.00000
    107      11.4087      0.00000
    108      11.7201      0.00000
    109      11.8184      0.00000
    110      11.9934      0.00000
    111      12.1879      0.00000
    112      12.2562      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9830      1.00000
      2     -16.2437      1.00000
      3      -8.2225      1.00000
      4      -7.1702      1.00000
      5      -7.1174      1.00000
      6      -6.2143      1.00000
      7      -5.8983      1.00000
      8      -5.7887      1.00000
      9      -5.6432      1.00000
     10      -5.4805      1.00000
     11      -5.3942      1.00000
     12      -5.2894      1.00000
     13      -5.2607      1.00000
     14      -5.1122      1.00000
     15      -5.0589      1.00000
     16      -4.7710      1.00000
     17      -4.7341      1.00000
     18      -4.5575      1.00000
     19      -4.5006      1.00000
     20      -4.4110      1.00000
     21      -4.3800      1.00000
     22      -4.0768      1.00000
     23      -4.0024      1.00000
     24      -3.9482      1.00000
     25      -3.9217      1.00000
     26      -3.8397      1.00000
     27      -3.7866      1.00000
     28      -3.5745      1.00000
     29      -3.4844      1.00000
     30      -3.3869      1.00000
     31      -3.2384      1.00000
     32      -3.1595      1.00000
     33      -3.1482      1.00000
     34      -3.0721      1.00000
     35      -2.9967      1.00000
     36      -2.9016      1.00000
     37      -2.8420      1.00000
     38      -2.8185      1.00000
     39      -2.7432      1.00000
     40      -2.7121      1.00000
     41      -2.6935      1.00000
     42      -2.5697      1.00000
     43      -2.4420      1.00000
     44      -2.3678      1.00000
     45      -2.2822      1.00000
     46      -2.0165      1.00000
     47      -1.8983      1.00000
     48      -1.8749      1.00000
     49      -1.8507      1.00000
     50      -1.6578      1.00000
     51      -1.6395      1.00000
     52      -1.5458      1.00000
     53      -1.5011      1.00000
     54      -1.4257      1.00000
     55      -1.3619      1.00000
     56      -1.2527      1.00000
     57      -1.2378      1.00000
     58      -1.0926      1.00000
     59      -0.9167      1.00000
     60      -0.7933      1.00000
     61      -0.6785      1.00000
     62      -0.6143      1.00000
     63      -0.5174      1.00000
     64      -0.3740      1.00000
     65      -0.2505      1.00000
     66       0.0056      1.00000
     67       0.0429      1.00000
     68       0.1972      0.86743
     69       0.3348      0.00275
     70       0.3776      0.00003
     71       0.7224      0.00000
     72       1.6750      0.00000
     73       2.2309      0.00000
     74       2.3157      0.00000
     75       2.3433      0.00000
     76       3.0816      0.00000
     77       3.1810      0.00000
     78       4.4894      0.00000
     79       4.8373      0.00000
     80       5.0149      0.00000
     81       5.0533      0.00000
     82       5.7909      0.00000
     83       6.2893      0.00000
     84       7.0632      0.00000
     85       7.4352      0.00000
     86       7.6013      0.00000
     87       7.6570      0.00000
     88       7.6627      0.00000
     89       7.7350      0.00000
     90       8.1394      0.00000
     91       8.1841      0.00000
     92       8.2321      0.00000
     93       8.3739      0.00000
     94       8.9084      0.00000
     95       9.1087      0.00000
     96       9.5993      0.00000
     97       9.6723      0.00000
     98       9.7089      0.00000
     99       9.7897      0.00000
    100      10.0157      0.00000
    101      10.1333      0.00000
    102      10.1922      0.00000
    103      10.5693      0.00000
    104      10.7875      0.00000
    105      10.9812      0.00000
    106      11.2080      0.00000
    107      11.6444      0.00000
    108      11.6936      0.00000
    109      11.9274      0.00000
    110      12.2626      0.00000
    111      12.5065      0.00000
    112      12.6407      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9824      1.00000
      2     -16.2500      1.00000
      3      -8.1999      1.00000
      4      -7.1574      1.00000
      5      -7.1164      1.00000
      6      -6.1644      1.00000
      7      -5.9011      1.00000
      8      -5.8417      1.00000
      9      -5.5579      1.00000
     10      -5.4542      1.00000
     11      -5.3813      1.00000
     12      -5.2944      1.00000
     13      -5.2838      1.00000
     14      -5.1264      1.00000
     15      -5.0776      1.00000
     16      -4.7676      1.00000
     17      -4.7295      1.00000
     18      -4.5460      1.00000
     19      -4.4986      1.00000
     20      -4.4161      1.00000
     21      -4.3882      1.00000
     22      -4.1068      1.00000
     23      -3.9894      1.00000
     24      -3.9509      1.00000
     25      -3.9205      1.00000
     26      -3.8820      1.00000
     27      -3.7840      1.00000
     28      -3.6167      1.00000
     29      -3.4889      1.00000
     30      -3.4018      1.00000
     31      -3.2650      1.00000
     32      -3.1890      1.00000
     33      -3.1531      1.00000
     34      -3.0950      1.00000
     35      -3.0050      1.00000
     36      -2.8459      1.00000
     37      -2.8160      1.00000
     38      -2.7701      1.00000
     39      -2.7458      1.00000
     40      -2.7230      1.00000
     41      -2.6956      1.00000
     42      -2.5611      1.00000
     43      -2.4662      1.00000
     44      -2.3616      1.00000
     45      -2.2687      1.00000
     46      -1.9264      1.00000
     47      -1.8841      1.00000
     48      -1.8571      1.00000
     49      -1.7996      1.00000
     50      -1.7388      1.00000
     51      -1.6066      1.00000
     52      -1.5511      1.00000
     53      -1.4950      1.00000
     54      -1.4309      1.00000
     55      -1.4139      1.00000
     56      -1.3454      1.00000
     57      -1.2415      1.00000
     58      -1.1013      1.00000
     59      -1.0569      1.00000
     60      -0.6656      1.00000
     61      -0.6249      1.00000
     62      -0.6091      1.00000
     63      -0.5589      1.00000
     64      -0.4113      1.00000
     65      -0.2325      1.00000
     66      -0.0140      1.00000
     67       0.0627      1.00000
     68       0.1725      0.96518
     69       0.3079      0.02186
     70       0.3916      0.00001
     71       0.7040      0.00000
     72       1.7057      0.00000
     73       2.2705      0.00000
     74       2.3337      0.00000
     75       2.3488      0.00000
     76       3.1312      0.00000
     77       3.1710      0.00000
     78       4.2828      0.00000
     79       4.7866      0.00000
     80       4.9476      0.00000
     81       5.1149      0.00000
     82       5.8231      0.00000
     83       6.4136      0.00000
     84       6.8733      0.00000
     85       7.4501      0.00000
     86       7.6091      0.00000
     87       7.6883      0.00000
     88       7.7220      0.00000
     89       7.7359      0.00000
     90       8.0419      0.00000
     91       8.1515      0.00000
     92       8.2247      0.00000
     93       8.5108      0.00000
     94       8.8413      0.00000
     95       9.2032      0.00000
     96       9.5703      0.00000
     97       9.6612      0.00000
     98       9.6893      0.00000
     99       9.7784      0.00000
    100      10.0106      0.00000
    101      10.1030      0.00000
    102      10.3492      0.00000
    103      10.5537      0.00000
    104      10.8003      0.00000
    105      11.0374      0.00000
    106      11.3392      0.00000
    107      11.5362      0.00000
    108      11.7988      0.00000
    109      11.9551      0.00000
    110      12.3022      0.00000
    111      12.5934      0.00000
    112      12.6779      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9827      1.00000
      2     -16.2464      1.00000
      3      -8.2154      1.00000
      4      -7.1535      1.00000
      5      -7.1236      1.00000
      6      -6.1745      1.00000
      7      -5.8879      1.00000
      8      -5.8440      1.00000
      9      -5.6223      1.00000
     10      -5.4620      1.00000
     11      -5.3772      1.00000
     12      -5.2847      1.00000
     13      -5.2608      1.00000
     14      -5.1017      1.00000
     15      -5.0660      1.00000
     16      -4.7716      1.00000
     17      -4.7337      1.00000
     18      -4.5582      1.00000
     19      -4.5063      1.00000
     20      -4.4228      1.00000
     21      -4.3771      1.00000
     22      -4.0728      1.00000
     23      -4.0110      1.00000
     24      -3.9446      1.00000
     25      -3.9317      1.00000
     26      -3.8621      1.00000
     27      -3.7905      1.00000
     28      -3.5823      1.00000
     29      -3.4870      1.00000
     30      -3.3853      1.00000
     31      -3.2595      1.00000
     32      -3.1753      1.00000
     33      -3.1447      1.00000
     34      -3.0807      1.00000
     35      -2.9959      1.00000
     36      -2.8412      1.00000
     37      -2.8339      1.00000
     38      -2.8123      1.00000
     39      -2.7490      1.00000
     40      -2.7272      1.00000
     41      -2.7046      1.00000
     42      -2.5596      1.00000
     43      -2.4475      1.00000
     44      -2.3762      1.00000
     45      -2.2745      1.00000
     46      -2.0154      1.00000
     47      -1.8956      1.00000
     48      -1.8626      1.00000
     49      -1.8157      1.00000
     50      -1.6522      1.00000
     51      -1.5968      1.00000
     52      -1.5339      1.00000
     53      -1.5283      1.00000
     54      -1.4263      1.00000
     55      -1.3744      1.00000
     56      -1.3651      1.00000
     57      -1.2346      1.00000
     58      -1.1021      1.00000
     59      -1.0371      1.00000
     60      -0.7005      1.00000
     61      -0.6438      1.00000
     62      -0.5927      1.00000
     63      -0.5387      1.00000
     64      -0.3793      1.00000
     65      -0.2788      1.00000
     66       0.0095      1.00000
     67       0.0693      1.00000
     68       0.1904      0.90438
     69       0.3246      0.00641
     70       0.3834      0.00002
     71       0.6648      0.00000
     72       1.7426      0.00000
     73       2.2118      0.00000
     74       2.3132      0.00000
     75       2.3490      0.00000
     76       3.1109      0.00000
     77       3.1843      0.00000
     78       4.4181      0.00000
     79       4.6939      0.00000
     80       4.9499      0.00000
     81       5.1424      0.00000
     82       5.6907      0.00000
     83       6.3751      0.00000
     84       6.9795      0.00000
     85       7.5062      0.00000
     86       7.5564      0.00000
     87       7.6226      0.00000
     88       7.6751      0.00000
     89       7.7639      0.00000
     90       8.1162      0.00000
     91       8.1882      0.00000
     92       8.2211      0.00000
     93       8.5639      0.00000
     94       8.9551      0.00000
     95       9.1730      0.00000
     96       9.5381      0.00000
     97       9.6803      0.00000
     98       9.8237      0.00000
     99       9.8610      0.00000
    100      10.0311      0.00000
    101      10.0830      0.00000
    102      10.3828      0.00000
    103      10.5413      0.00000
    104      10.8324      0.00000
    105      11.1366      0.00000
    106      11.3510      0.00000
    107      11.5808      0.00000
    108      11.6677      0.00000
    109      11.7587      0.00000
    110      12.2671      0.00000
    111      12.5405      0.00000
    112      12.6439      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
 -6.624   0.004  -0.002  -0.007  -0.001  -6.723   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.535
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.723   0.003  -0.002  -0.007  -0.001  -6.806   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.535   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.605   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.535   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.431   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.606   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.535   0.003  -0.001  -0.011   0.004  -6.623   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.538   0.007  -0.041  -0.190  -0.002  -1.705  -0.005   0.027   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.625   0.075  -0.070  -0.198  -0.003  -2.688  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.032   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.558   0.006   0.027   0.047  -0.071  -2.642  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.002  -0.198  -0.032   0.006   2.549   0.002   0.018   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.705  -0.003   0.030   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.688  -0.049   0.047   0.018   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.027  -0.048  -2.939  -0.071   0.020  -0.019   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.642  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.088  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.061   0.009   0.027   0.012  -0.013  -0.033  -0.005  -0.017  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.188   0.009   0.083  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.027   0.009   0.089   0.006  -0.017  -0.017  -0.005  -0.052  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.012   0.083   0.006   0.119  -0.038  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.013  -0.096  -0.017  -0.038   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.033  -0.006  -0.017  -0.007   0.008   0.014   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.088  -0.005  -0.110  -0.005  -0.051   0.057   0.003   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.017  -0.005  -0.052  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.097        -0.016
    CHARGE:  cpu time      0.3800: real time      0.3800
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.9144: real time      1.9147
    STRESS:  cpu time      3.2104: real time      3.2110
    FORCOR:  cpu time      0.0457: real time      0.0457
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0874: real time      0.0874
    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   289.56963   289.56963   289.56963
  Ewald   35322.82074 35314.05362-42103.93277   129.81907   105.65689    99.02129
  Hartree 37511.62777 37529.55646-36592.63696    77.45385    54.00957    47.35080
  E(xc)    -592.06659  -592.22249  -598.17404     0.18131     0.22380     0.20992
  Local  -75152.49121-75169.47239 76252.28646  -193.52242  -147.43880  -133.91346
  n-local    -3.42525    -2.01955    -3.81491     3.94778     1.38130     1.35969
  augment   629.29494   629.17457   672.97461    -2.49661    -1.32123    -1.49502
  Kinetic  1975.26215  1981.67740  2093.71642   -15.71421   -12.43061   -12.57119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.40782   -19.68274     9.98844    -0.33123     0.08091    -0.03797
  in kB     -56.91691   -57.72316    29.29288    -0.97140     0.23728    -0.11135
  external pressure =      -28.45 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.383E-01 0.192E+04   -.140E+00 -.433E-01 -.192E+04   0.920E-02 0.172E-02 -.120E+01   -.914E-04 0.348E-04 -.245E-02
   -.701E-01 0.853E-01 0.192E+04   0.138E+00 -.840E-01 -.192E+04   -.558E-01 0.598E-03 -.109E+01   0.898E-04 -.883E-04 -.237E-02
   0.755E-01 -.906E-01 0.192E+04   -.364E-01 0.143E+00 -.192E+04   -.181E-01 -.390E-01 -.128E+01   -.106E-03 0.806E-04 -.240E-02
   -.816E-02 0.211E-01 0.192E+04   0.338E-01 -.179E-01 -.192E+04   -.382E-01 -.482E-02 -.207E+01   0.106E-03 -.273E-04 -.232E-02
   0.476E+00 0.253E+01 0.216E+03   -.484E+00 -.282E+01 -.216E+03   0.220E-01 0.240E+00 0.101E+01   -.457E-04 -.109E-03 -.436E-02
   0.483E+00 -.836E+00 0.216E+03   -.436E+00 0.817E+00 -.216E+03   -.607E-01 0.384E-01 0.105E+01   0.388E-04 -.111E-03 -.437E-02
   -.259E+01 -.395E+00 0.214E+03   0.290E+01 0.613E+00 -.214E+03   -.265E+00 -.255E+00 0.999E+00   -.127E-05 0.143E-03 -.430E-02
   0.344E+01 -.430E+00 0.216E+03   -.366E+01 0.573E+00 -.216E+03   0.157E+00 -.126E+00 0.996E+00   -.670E-05 0.936E-04 -.431E-02
   0.155E+02 0.129E+02 -.133E+04   -.155E+02 -.128E+02 0.134E+04   -.190E-01 -.416E-01 -.109E+01   0.214E-03 -.145E-02 -.756E-03
   -.132E+02 0.439E+01 -.145E+04   0.131E+02 -.450E+01 0.145E+04   0.736E-01 0.108E+00 0.354E+00   0.398E-03 -.108E-02 -.144E-02
   -.794E+01 -.180E+02 -.145E+04   0.788E+01 0.181E+02 0.145E+04   0.520E-01 -.148E+00 0.116E+01   0.237E-03 -.108E-02 -.124E-02
   0.588E+01 -.104E+01 -.146E+04   -.584E+01 0.103E+01 0.146E+04   -.414E-01 0.206E-01 0.773E+00   0.502E-03 -.120E-02 -.127E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.674E+01   0.627E-03 0.449E-03 0.428E-03
   -.704E+02 -.163E+03 -.135E+04   0.527E+02 0.204E+03 0.136E+04   0.176E+02 -.412E+02 -.158E+02   0.246E-03 0.776E-03 0.140E-02
   -.874E+02 0.257E+02 -.218E+03   0.949E+02 -.289E+02 0.218E+03   -.743E+01 0.321E+01 -.216E+00   0.397E-05 0.299E-04 0.244E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.967E+01 0.232E+02   -.142E-13 -.462E-13 0.114E-12   0.336E+02 -.967E+01 -.231E+02   0.221E-02 -.354E-02 -.295E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004520     -0.003203     -1.024610
      4.15779      0.80017      8.00000         0.012214      0.001904     -0.939823
      2.77186      3.20067      8.00000         0.020959      0.013783     -1.058194
      5.54372      3.20067      8.00000        -0.012381     -0.001680     -1.478834
      5.54372      1.60033     10.26321         0.014815     -0.045712      1.184989
      2.77186      1.60033     10.26321        -0.013458      0.019305      1.009200
      6.92965      4.00083     10.26321         0.044511     -0.036557      1.180576
      4.15779      4.00083     10.26321        -0.058883      0.016956      1.121465
      8.26984      4.78258     12.75366         0.000178      0.007447     -0.002453
      5.50139      4.77782     12.66050        -0.001309      0.004903      0.000021
      6.88321      2.37871     12.67738        -0.001857      0.006916      0.001246
      4.11625      2.38151     12.66574        -0.002295      0.006802      0.000000
      8.24848      4.69306     14.77585         0.002233      0.006137     -0.002962
      0.71526      0.90722     15.38860         0.001087      0.001726      0.001478
      1.61578      0.50200     15.40518        -0.001295      0.001272      0.007901
 -----------------------------------------------------------------------------------
    total drift:                               -0.000584     -0.000186     -0.000217


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73754988 eV

  energy  without entropy=      -84.71344642  energy(sigma->0) =      -84.72549815
 d Force = 0.4234241E-04[ 0.390E-04, 0.457E-04]  d Energy = 0.4055742E-04 0.178E-05
 d Force =-0.1914946E+01[-0.191E+01,-0.192E+01]  d Ewald  =-0.1914947E+01 0.120E-05
 


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


    POTLOK:  cpu time      2.2544: real time      2.2557


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.304E-05   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 125.2216
 eigenvalue spectrum of G is331.1069331.1069 60.9931  3.1825 10.3759 14.5642


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2764: real time      0.2765
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2890: real time      0.2891
     LOOP+:  cpu time     45.3278: real time     45.3512


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0881: real time      0.0881
    SETDIJ:  cpu time      2.1248: real time      2.1253
     EDDAV:  cpu time      1.2734: real time      1.2738
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2677: real time      0.2677
    MIXING:  cpu time      0.0649: real time      0.0649
    --------------------------------------------
      LOOP:  cpu time      3.8195: real time      3.8206

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1647473E-04  (-0.5687749E-02)
 number of electron     133.0000009 magnetization       1.1174639
 augmentation part       38.4826113 magnetization       0.5766284

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008143 electrons x Angstroem
 Tr[quadrupol]      -642.553979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.187377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38369E-02    rms(broyden)= 0.38200E-02
  rms(prec ) = 0.39158E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75699984
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.42892863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71166484
  PAW double counting   =     11454.52824215   -11150.00463047
  entropy T*S    EENTRO =        -0.02411550
  eigenvalues    EBANDS =      -484.75748837
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73753331 eV

  energy without entropy =      -84.71341781  energy(sigma->0) =      -84.72547556


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




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


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.1232: real time      2.1238
     EDDAV:  cpu time      1.2937: real time      1.2941
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2761: real time      0.2761
    MIXING:  cpu time      0.0664: real time      0.0664
    --------------------------------------------
      LOOP:  cpu time      3.8612: real time      3.8623

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.7411836E-04  (-0.8224733E-04)
 number of electron     133.0000009 magnetization       1.1174786
 augmentation part       38.4828599 magnetization       0.5770786

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008294 electrons x Angstroem
 Tr[quadrupol]      -642.555093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.190838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23832E-02    rms(broyden)= 0.23811E-02
  rms(prec ) = 0.25075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  0.7996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76046026
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.46734219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71257806
  PAW double counting   =     11454.77872427   -11150.25623030
  entropy T*S    EENTRO =        -0.02411016
  eigenvalues    EBANDS =      -484.72241020
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760743 eV

  energy without entropy =      -84.71349727  energy(sigma->0) =      -84.72555235


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




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


    POTLOK:  cpu time      0.0995: real time      0.0997
    SETDIJ:  cpu time      2.1716: real time      2.1721
     EDDAV:  cpu time      1.3558: real time      1.3562
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3003: real time      0.3003
    MIXING:  cpu time      0.0679: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time      3.9957: real time      3.9968

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.2610541E-05  (-0.2994984E-05)
 number of electron     133.0000009 magnetization       1.1175800
 augmentation part       38.4825609 magnetization       0.5766288

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008134 electrons x Angstroem
 Tr[quadrupol]      -642.555928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.187151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17494E-02    rms(broyden)= 0.17493E-02
  rms(prec ) = 0.19672E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  1.0594  0.5532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75677391
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.49051860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71249843
  PAW double counting   =     11454.87403319   -11150.35162252
  entropy T*S    EENTRO =        -0.02411794
  eigenvalues    EBANDS =      -484.69537412
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760482 eV

  energy without entropy =      -84.71348688  energy(sigma->0) =      -84.72554585


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1154: real time      0.1156
    SETDIJ:  cpu time      2.1779: real time      2.1785
     EDDAV:  cpu time      1.3182: real time      1.3187
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2735: real time      0.2736
    MIXING:  cpu time      0.0687: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time      3.9544: real time      3.9557

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.4379195E-05  (-0.4893332E-05)
 number of electron     133.0000009 magnetization       1.1176601
 augmentation part       38.4826154 magnetization       0.5771778

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008882 electrons x Angstroem
 Tr[quadrupol]      -642.556839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21570E-02    rms(broyden)= 0.21569E-02
  rms(prec ) = 0.30217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8359
  1.5139  0.7129  0.2810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77398287
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.49694123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71250379
  PAW double counting   =     11454.91763362   -11150.39571807
  entropy T*S    EENTRO =        -0.02413417
  eigenvalues    EBANDS =      -484.70565884
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760920 eV

  energy without entropy =      -84.71347503  energy(sigma->0) =      -84.72554211


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.1807: real time      2.1812
     EDDAV:  cpu time      1.3206: real time      1.3209
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2688: real time      0.2689
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      3.9403: real time      3.9414

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5368471E-05  (-0.5231758E-05)
 number of electron     133.0000009 magnetization       1.1176840
 augmentation part       38.4826258 magnetization       0.5773798

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008130 electrons x Angstroem
 Tr[quadrupol]      -642.557137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.187059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15949E-02    rms(broyden)= 0.15946E-02
  rms(prec ) = 0.19977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8943
  2.1487  0.8730  0.3764  0.1791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75668137
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.52170599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71283818
  PAW double counting   =     11454.95999673   -11150.43864952
  entropy T*S    EENTRO =        -0.02407334
  eigenvalues    EBANDS =      -484.66341410
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760383 eV

  energy without entropy =      -84.71353049  energy(sigma->0) =      -84.72556716


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




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


    POTLOK:  cpu time      0.1031: real time      0.1032
    SETDIJ:  cpu time      2.1793: real time      2.1800
     EDDAV:  cpu time      1.3307: real time      1.3310
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2727: real time      0.2728
    MIXING:  cpu time      0.0708: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time      3.9572: real time      3.9585

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1165470E-05  (-0.1109843E-05)
 number of electron     133.0000009 magnetization       1.1177440
 augmentation part       38.4826928 magnetization       0.5768209

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008475 electrons x Angstroem
 Tr[quadrupol]      -642.557668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.195004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61490E-03    rms(broyden)= 0.61489E-03
  rms(prec ) = 0.65761E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8647
  2.3603  0.8556  0.5942  0.3314  0.1820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76462600
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.52450663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71284848
  PAW double counting   =     11454.98198028   -11150.46093716
  entropy T*S    EENTRO =        -0.02412899
  eigenvalues    EBANDS =      -484.66820746
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760266 eV

  energy without entropy =      -84.71347367  energy(sigma->0) =      -84.72553817


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.0993
    SETDIJ:  cpu time      2.1826: real time      2.1830
     EDDAV:  cpu time      1.3579: real time      1.3581
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2739: real time      0.2740
    MIXING:  cpu time      0.0835: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      3.9977: real time      3.9986

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2675661E-06  (-0.1064502E-06)
 number of electron     133.0000009 magnetization       1.1177596
 augmentation part       38.4826054 magnetization       0.5771347

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008561 electrons x Angstroem
 Tr[quadrupol]      -642.558388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.196986 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27853E-03    rms(broyden)= 0.27838E-03
  rms(prec ) = 0.32946E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.3532  0.7718  0.7718  0.4589  0.1842  0.3038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76660767
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.53801918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71270512
  PAW double counting   =     11454.99643155   -11150.47530694
  entropy T*S    EENTRO =        -0.02411220
  eigenvalues    EBANDS =      -484.65663123
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760240 eV

  energy without entropy =      -84.71349019  energy(sigma->0) =      -84.72554629


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      2.1765: real time      2.1778
     EDDAV:  cpu time      1.2567: real time      1.2570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2729: real time      0.2729
    MIXING:  cpu time      0.0873: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time      3.9055: real time      3.9072

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4564063E-06  (-0.3055315E-07)
 number of electron     133.0000009 magnetization       1.1177938
 augmentation part       38.4826276 magnetization       0.5770601

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008569 electrons x Angstroem
 Tr[quadrupol]      -642.558528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.197163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17920E-03    rms(broyden)= 0.17919E-03
  rms(prec ) = 0.21280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.3559  0.9122  0.9122  0.5757  0.1837  0.4155  0.3017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76678449
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.54075049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71273360
  PAW double counting   =     11454.99138675   -11150.47027290
  entropy T*S    EENTRO =        -0.02411621
  eigenvalues    EBANDS =      -484.65409092
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760285 eV

  energy without entropy =      -84.71348665  energy(sigma->0) =      -84.72554475


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      2.1730: real time      2.1735
     EDDAV:  cpu time      1.0531: real time      1.0534
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2691: real time      0.2691
    MIXING:  cpu time      0.0889: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time      3.6942: real time      3.6950

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3767855E-06  (-0.5908027E-08)
 number of electron     133.0000009 magnetization       1.1178604
 augmentation part       38.4826375 magnetization       0.5771469

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008589 electrons x Angstroem
 Tr[quadrupol]      -642.558756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.197621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10991E-03    rms(broyden)= 0.10990E-03
  rms(prec ) = 0.13341E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8757
  2.4145  1.2407  1.2407  0.6896  0.5418  0.1837  0.3037  0.3911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76724264
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.54565583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71281267
  PAW double counting   =     11454.99185190   -11150.47077254
  entropy T*S    EENTRO =        -0.02411466
  eigenvalues    EBANDS =      -484.64969023
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760323 eV

  energy without entropy =      -84.71348857  energy(sigma->0) =      -84.72554590


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




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


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      2.1719: real time      2.1724
     EDDAV:  cpu time      1.0338: real time      1.0340
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2699: real time      0.2699
    MIXING:  cpu time      0.0904: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time      3.6759: real time      3.6769

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.8773568E-06  (-0.7918648E-08)
 number of electron     133.0000009 magnetization       1.1178968
 augmentation part       38.4826240 magnetization       0.5771697

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008652 electrons x Angstroem
 Tr[quadrupol]      -642.559328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.199076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82981E-04    rms(broyden)= 0.82979E-04
  rms(prec ) = 0.10181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8882
  2.5243  1.6569  1.1926  0.8143  0.5463  0.1837  0.4218  0.3065  0.3471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76869744
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.55643533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71287869
  PAW double counting   =     11454.99682077   -11150.47575982
  entropy T*S    EENTRO =        -0.02411580
  eigenvalues    EBANDS =      -484.64041289
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760411 eV

  energy without entropy =      -84.71348831  energy(sigma->0) =      -84.72554621


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1096
    SETDIJ:  cpu time      2.1821: real time      2.1827
     EDDAV:  cpu time      1.0842: real time      1.0845
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2730: real time      0.2732
    MIXING:  cpu time      0.0913: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time      3.7408: real time      3.7420

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4788817E-06  (-0.2600763E-08)
 number of electron     133.0000009 magnetization       1.1179236
 augmentation part       38.4826232 magnetization       0.5771908

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008684 electrons x Angstroem
 Tr[quadrupol]      -642.559615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.199823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39601E-04    rms(broyden)= 0.39599E-04
  rms(prec ) = 0.59786E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8746
  2.5378  1.9051  0.9529  0.9529  0.5897  0.5897  0.1837  0.3991  0.3026  0.3324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76944446
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.56113631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71289234
  PAW double counting   =     11454.99688396   -11150.47582402
  entropy T*S    EENTRO =        -0.02411478
  eigenvalues    EBANDS =      -484.63647308
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760459 eV

  energy without entropy =      -84.71348981  energy(sigma->0) =      -84.72554720


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.1855: real time      2.1861
     EDDAV:  cpu time      1.0426: real time      1.0429
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2864: real time      0.2864
    MIXING:  cpu time      0.0921: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time      3.7181: real time      3.7192

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.3676832E-06  (-0.5562666E-09)
 number of electron     133.0000009 magnetization       1.1179594
 augmentation part       38.4826266 magnetization       0.5772152

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008708 electrons x Angstroem
 Tr[quadrupol]      -642.559804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.200367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37942E-04    rms(broyden)= 0.37942E-04
  rms(prec ) = 0.56564E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8549
  2.5520  1.9507  0.9449  0.9449  0.6142  0.6142  0.5598  0.1837  0.4017  0.3012
  0.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76998796
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.56378443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71289531
  PAW double counting   =     11454.99524492   -11150.47418603
  entropy T*S    EENTRO =        -0.02411513
  eigenvalues    EBANDS =      -484.63437038
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760495 eV

  energy without entropy =      -84.71348983  energy(sigma->0) =      -84.72554739


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1244: real time      0.1245
    SETDIJ:  cpu time      2.1710: real time      2.1717
     EDDAV:  cpu time      1.0409: real time      1.0412
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2753: real time      0.2754
    MIXING:  cpu time      0.0918: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time      3.7040: real time      3.7053

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.4444300E-06  (-0.3088293E-09)
 number of electron     133.0000009 magnetization       1.1180189
 augmentation part       38.4826286 magnetization       0.5772698

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008741 electrons x Angstroem
 Tr[quadrupol]      -642.560060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.201130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38460E-04    rms(broyden)= 0.38460E-04
  rms(prec ) = 0.59179E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9335
  2.6495  2.1448  1.3188  1.3188  0.7845  0.7845  0.1837  0.5452  0.4494  0.3845
  0.3014  0.3373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77075059
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.56741491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71290175
  PAW double counting   =     11454.99394402   -11150.47288456
  entropy T*S    EENTRO =        -0.02411538
  eigenvalues    EBANDS =      -484.63150974
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760540 eV

  energy without entropy =      -84.71349002  energy(sigma->0) =      -84.72554771


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.1337: real time      2.1344
     EDDAV:  cpu time      1.0302: real time      1.0307
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2820: real time      0.2820
    MIXING:  cpu time      0.0935: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time      3.6520: real time      3.6533

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.6469418E-06  (-0.4836590E-09)
 number of electron     133.0000009 magnetization       1.1180638
 augmentation part       38.4826313 magnetization       0.5773078

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008793 electrons x Angstroem
 Tr[quadrupol]      -642.560480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.202320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32024E-04    rms(broyden)= 0.32024E-04
  rms(prec ) = 0.49071E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9786
  2.9463  2.3420  1.4417  1.4417  0.8521  0.8521  0.6727  0.5440  0.1837  0.4249
  0.3872  0.3015  0.3319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77194100
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.57345539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71292133
  PAW double counting   =     11454.99241950   -11150.47135882
  entropy T*S    EENTRO =        -0.02411514
  eigenvalues    EBANDS =      -484.62668135
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760604 eV

  energy without entropy =      -84.71349090  energy(sigma->0) =      -84.72554847


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.1726: real time      2.1746
     EDDAV:  cpu time      1.0753: real time      1.0769
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2980: real time      0.2982
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      3.7543: real time      3.7583

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.4178073E-06  (-0.3330706E-09)
 number of electron     133.0000009 magnetization       1.1181063
 augmentation part       38.4826293 magnetization       0.5773409

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008831 electrons x Angstroem
 Tr[quadrupol]      -642.560808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.203196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20665E-04    rms(broyden)= 0.20665E-04
  rms(prec ) = 0.32737E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0379
  3.8379  2.4861  1.5635  1.0567  1.0567  1.0871  0.7694  0.1837  0.5285  0.5285
  0.4169  0.3856  0.3015  0.3286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77281678
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.57820043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71293881
  PAW double counting   =     11454.99212982   -11150.47106421
  entropy T*S    EENTRO =        -0.02411507
  eigenvalues    EBANDS =      -484.62283499
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760646 eV

  energy without entropy =      -84.71349139  energy(sigma->0) =      -84.72554893


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1151: real time      0.1152
    SETDIJ:  cpu time      2.1616: real time      2.1629
     EDDAV:  cpu time      1.0920: real time      1.0925
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2793: real time      0.2793
    MIXING:  cpu time      0.0997: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      3.7483: real time      3.7504

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2972447E-06  (-0.3256080E-09)
 number of electron     133.0000009 magnetization       1.1181344
 augmentation part       38.4826293 magnetization       0.5773626

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008864 electrons x Angstroem
 Tr[quadrupol]      -642.561109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.203951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11616E-04    rms(broyden)= 0.11615E-04
  rms(prec ) = 0.14547E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1310
  5.2125  2.5450  1.7619  1.2421  1.2421  0.9000  0.8603  0.5969  0.5969  0.1837
  0.4375  0.3922  0.3014  0.3626  0.3292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77357176
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.58237630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71295629
  PAW double counting   =     11454.99176966   -11150.47070274
  entropy T*S    EENTRO =        -0.02411481
  eigenvalues    EBANDS =      -484.61943345
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760676 eV

  energy without entropy =      -84.71349195  energy(sigma->0) =      -84.72554935


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      2.1883: real time      2.1887
     EDDAV:  cpu time      1.0664: real time      1.0666
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2794: real time      0.2796
    MIXING:  cpu time      0.0857: real time      0.0857
    --------------------------------------------
      LOOP:  cpu time      3.7294: real time      3.7302

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1165099E-06  (-0.1155314E-09)
 number of electron     133.0000009 magnetization       1.1181485
 augmentation part       38.4826284 magnetization       0.5773740

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008885 electrons x Angstroem
 Tr[quadrupol]      -642.561309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66454E-05    rms(broyden)= 0.66449E-05
  rms(prec ) = 0.77979E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1809
  6.0776  2.5718  1.8437  1.3815  1.3815  0.8893  0.8893  0.7235  0.1837  0.5682
  0.5682  0.4330  0.3014  0.3927  0.3302  0.3579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77406360
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.58493900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71296700
  PAW double counting   =     11454.99203664   -11150.47097034
  entropy T*S    EENTRO =        -0.02411478
  eigenvalues    EBANDS =      -484.61737281
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760688 eV

  energy without entropy =      -84.71349210  energy(sigma->0) =      -84.72554949


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.1987: real time      2.1991
     EDDAV:  cpu time      1.0616: real time      1.0618
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3723: real time      3.3730

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.5705078E-07  (-0.3617641E-10)
 number of electron     133.0000009 magnetization       1.1181485
 augmentation part       38.4826284 magnetization       0.5773740

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008895 electrons x Angstroem
 Tr[quadrupol]      -642.561406

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204663 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77428328
  Ewald energy   TEWEN  =     28535.90476347
  -Hartree energ DENC   =    -38451.58589489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71297101
  PAW double counting   =     11454.99255506   -11150.47149007
  entropy T*S    EENTRO =        -0.02411483
  eigenvalues    EBANDS =      -484.61663932
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73760693 eV

  energy without entropy =      -84.71349210  energy(sigma->0) =      -84.72554952


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




 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 -73.5509       2 -73.5695       3 -73.5726       4 -73.5828       5 -73.9437
       6 -73.7819       7 -73.9326       8 -73.9463       9 -74.4386      10 -73.4770
      11 -73.5034      12 -73.4445      13 -76.5475      14 -76.9636      15 -39.8251
 
 
 
 E-fermi :   0.2378     XC(G=0):  -5.8552     alpha+bet : -5.8267

 val. band max:        0.2376093952   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2479471720   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0103377768
 Fermi energy:         0.2377968380

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9916      1.00000
      2     -16.2528      1.00000
      3      -9.0163      1.00000
      4      -8.2031      1.00000
      5      -7.3806      1.00000
      6      -6.8982      1.00000
      7      -6.4438      1.00000
      8      -6.4038      1.00000
      9      -6.3970      1.00000
     10      -6.2377      1.00000
     11      -6.1758      1.00000
     12      -6.1711      1.00000
     13      -6.0265      1.00000
     14      -5.7700      1.00000
     15      -5.7405      1.00000
     16      -5.7209      1.00000
     17      -5.6731      1.00000
     18      -5.5564      1.00000
     19      -5.5211      1.00000
     20      -5.3679      1.00000
     21      -4.2186      1.00000
     22      -4.0004      1.00000
     23      -3.9652      1.00000
     24      -3.7996      1.00000
     25      -3.7804      1.00000
     26      -3.7433      1.00000
     27      -3.5917      1.00000
     28      -3.4612      1.00000
     29      -3.4587      1.00000
     30      -3.1501      1.00000
     31      -3.1378      1.00000
     32      -3.0314      1.00000
     33      -3.0266      1.00000
     34      -2.9482      1.00000
     35      -2.7292      1.00000
     36      -2.7050      1.00000
     37      -2.6639      1.00000
     38      -2.5171      1.00000
     39      -2.2203      1.00000
     40      -2.0920      1.00000
     41      -1.9853      1.00000
     42      -1.4973      1.00000
     43      -1.3417      1.00000
     44      -1.2559      1.00000
     45      -1.2467      1.00000
     46      -1.2082      1.00000
     47      -1.1963      1.00000
     48      -1.1714      1.00000
     49      -1.0095      1.00000
     50      -0.8511      1.00000
     51      -0.6130      1.00000
     52      -0.5397      1.00000
     53      -0.3896      1.00000
     54      -0.2037      1.00000
     55      -0.1755      1.00000
     56      -0.0926      1.00000
     57      -0.0309      1.00000
     58      -0.0197      1.00000
     59       0.0400      1.00000
     60       0.0766      1.00000
     61       0.2161      0.73064
     62       0.2376      0.50212
     63       0.2479      0.38702
     64       0.4138      0.00000
     65       0.4225      0.00000
     66       0.5062      0.00000
     67       0.5627      0.00000
     68       0.5650      0.00000
     69       0.5681      0.00000
     70       0.6292      0.00000
     71       1.1575      0.00000
     72       1.2367      0.00000
     73       1.3609      0.00000
     74       1.6540      0.00000
     75       2.7396      0.00000
     76       2.8904      0.00000
     77       2.9329      0.00000
     78       2.9665      0.00000
     79       2.9756      0.00000
     80       3.0124      0.00000
     81       4.5506      0.00000
     82       5.4545      0.00000
     83       5.8456      0.00000
     84       5.9778      0.00000
     85       6.0579      0.00000
     86       6.1388      0.00000
     87       6.2302      0.00000
     88       6.3012      0.00000
     89       6.4829      0.00000
     90       6.5927      0.00000
     91       6.9850      0.00000
     92       7.0689      0.00000
     93       7.8319      0.00000
     94       7.9798      0.00000
     95       8.6863      0.00000
     96       9.3518      0.00000
     97       9.6820      0.00000
     98       9.9685      0.00000
     99      10.0954      0.00000
    100      10.5231      0.00000
    101      10.7907      0.00000
    102      10.8959      0.00000
    103      11.0410      0.00000
    104      11.2434      0.00000
    105      11.3057      0.00000
    106      11.3155      0.00000
    107      11.3830      0.00000
    108      11.7023      0.00000
    109      11.8031      0.00000
    110      11.9731      0.00000
    111      12.1619      0.00000
    112      12.2230      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9907      1.00000
      2     -16.2555      1.00000
      3      -8.2276      1.00000
      4      -7.1893      1.00000
      5      -7.1383      1.00000
      6      -6.2267      1.00000
      7      -5.9162      1.00000
      8      -5.8096      1.00000
      9      -5.6672      1.00000
     10      -5.5317      1.00000
     11      -5.4476      1.00000
     12      -5.3329      1.00000
     13      -5.2969      1.00000
     14      -5.1573      1.00000
     15      -5.1015      1.00000
     16      -4.8556      1.00000
     17      -4.8317      1.00000
     18      -4.6146      1.00000
     19      -4.5418      1.00000
     20      -4.4435      1.00000
     21      -4.4162      1.00000
     22      -4.1063      1.00000
     23      -4.0729      1.00000
     24      -4.0100      1.00000
     25      -3.9735      1.00000
     26      -3.8949      1.00000
     27      -3.8493      1.00000
     28      -3.6172      1.00000
     29      -3.5368      1.00000
     30      -3.4152      1.00000
     31      -3.2755      1.00000
     32      -3.2070      1.00000
     33      -3.1739      1.00000
     34      -3.1146      1.00000
     35      -3.0219      1.00000
     36      -2.9404      1.00000
     37      -2.8813      1.00000
     38      -2.8487      1.00000
     39      -2.7793      1.00000
     40      -2.7472      1.00000
     41      -2.7206      1.00000
     42      -2.6162      1.00000
     43      -2.4861      1.00000
     44      -2.4353      1.00000
     45      -2.3586      1.00000
     46      -2.0663      1.00000
     47      -1.9899      1.00000
     48      -1.9778      1.00000
     49      -1.8975      1.00000
     50      -1.7034      1.00000
     51      -1.6723      1.00000
     52      -1.5727      1.00000
     53      -1.5615      1.00000
     54      -1.4600      1.00000
     55      -1.4148      1.00000
     56      -1.2951      1.00000
     57      -1.2765      1.00000
     58      -1.1499      1.00000
     59      -0.9777      1.00000
     60      -0.8403      1.00000
     61      -0.7374      1.00000
     62      -0.6599      1.00000
     63      -0.5990      1.00000
     64      -0.4255      1.00000
     65      -0.3057      1.00000
     66      -0.0456      1.00000
     67      -0.0143      1.00000
     68       0.1292      0.99893
     69       0.2154      0.73669
     70       0.2883      0.07648
     71       0.6760      0.00000
     72       1.6269      0.00000
     73       2.1793      0.00000
     74       2.2458      0.00000
     75       2.2831      0.00000
     76       3.0614      0.00000
     77       3.1463      0.00000
     78       4.4702      0.00000
     79       4.8161      0.00000
     80       4.9812      0.00000
     81       5.0263      0.00000
     82       5.7624      0.00000
     83       6.2777      0.00000
     84       7.0355      0.00000
     85       7.4106      0.00000
     86       7.5659      0.00000
     87       7.6267      0.00000
     88       7.6418      0.00000
     89       7.7031      0.00000
     90       8.1014      0.00000
     91       8.1566      0.00000
     92       8.1732      0.00000
     93       8.3433      0.00000
     94       8.8744      0.00000
     95       9.0824      0.00000
     96       9.5786      0.00000
     97       9.6373      0.00000
     98       9.6752      0.00000
     99       9.7620      0.00000
    100       9.9936      0.00000
    101      10.1023      0.00000
    102      10.1681      0.00000
    103      10.5537      0.00000
    104      10.7599      0.00000
    105      10.9243      0.00000
    106      11.1504      0.00000
    107      11.6243      0.00000
    108      11.6596      0.00000
    109      11.8948      0.00000
    110      12.2312      0.00000
    111      12.4761      0.00000
    112      12.6084      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9901      1.00000
      2     -16.2618      1.00000
      3      -8.2051      1.00000
      4      -7.1757      1.00000
      5      -7.1370      1.00000
      6      -6.1776      1.00000
      7      -5.9204      1.00000
      8      -5.8586      1.00000
      9      -5.5855      1.00000
     10      -5.4953      1.00000
     11      -5.4399      1.00000
     12      -5.3288      1.00000
     13      -5.3272      1.00000
     14      -5.1679      1.00000
     15      -5.1221      1.00000
     16      -4.8538      1.00000
     17      -4.8330      1.00000
     18      -4.5987      1.00000
     19      -4.5431      1.00000
     20      -4.4514      1.00000
     21      -4.4254      1.00000
     22      -4.1318      1.00000
     23      -4.0521      1.00000
     24      -4.0196      1.00000
     25      -3.9630      1.00000
     26      -3.9427      1.00000
     27      -3.8503      1.00000
     28      -3.6589      1.00000
     29      -3.5341      1.00000
     30      -3.4466      1.00000
     31      -3.2898      1.00000
     32      -3.2214      1.00000
     33      -3.2019      1.00000
     34      -3.1461      1.00000
     35      -3.0328      1.00000
     36      -2.8870      1.00000
     37      -2.8503      1.00000
     38      -2.8042      1.00000
     39      -2.7780      1.00000
     40      -2.7529      1.00000
     41      -2.7293      1.00000
     42      -2.6025      1.00000
     43      -2.5074      1.00000
     44      -2.4264      1.00000
     45      -2.3427      1.00000
     46      -2.0097      1.00000
     47      -1.9899      1.00000
     48      -1.9328      1.00000
     49      -1.8297      1.00000
     50      -1.7759      1.00000
     51      -1.6581      1.00000
     52      -1.5734      1.00000
     53      -1.5533      1.00000
     54      -1.4691      1.00000
     55      -1.4472      1.00000
     56      -1.3939      1.00000
     57      -1.2891      1.00000
     58      -1.1550      1.00000
     59      -1.1142      1.00000
     60      -0.7209      1.00000
     61      -0.7084      1.00000
     62      -0.6571      1.00000
     63      -0.6062      1.00000
     64      -0.4656      1.00000
     65      -0.2910      1.00000
     66      -0.0597      1.00000
     67       0.0018      1.00000
     68       0.1072      0.99989
     69       0.1885      0.91821
     70       0.3090      0.02204
     71       0.6461      0.00000
     72       1.6577      0.00000
     73       2.2167      0.00000
     74       2.2676      0.00000
     75       2.2928      0.00000
     76       3.1037      0.00000
     77       3.1444      0.00000
     78       4.2696      0.00000
     79       4.7620      0.00000
     80       4.9134      0.00000
     81       5.0856      0.00000
     82       5.7981      0.00000
     83       6.3993      0.00000
     84       6.8547      0.00000
     85       7.4264      0.00000
     86       7.5888      0.00000
     87       7.6490      0.00000
     88       7.6869      0.00000
     89       7.6969      0.00000
     90       7.9745      0.00000
     91       8.1283      0.00000
     92       8.2021      0.00000
     93       8.4816      0.00000
     94       8.8077      0.00000
     95       9.1656      0.00000
     96       9.5349      0.00000
     97       9.6220      0.00000
     98       9.6685      0.00000
     99       9.7515      0.00000
    100       9.9823      0.00000
    101      10.0794      0.00000
    102      10.3251      0.00000
    103      10.5403      0.00000
    104      10.7756      0.00000
    105      10.9894      0.00000
    106      11.2719      0.00000
    107      11.4934      0.00000
    108      11.7784      0.00000
    109      11.9321      0.00000
    110      12.2712      0.00000
    111      12.5563      0.00000
    112      12.6479      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9905      1.00000
      2     -16.2582      1.00000
      3      -8.2204      1.00000
      4      -7.1731      1.00000
      5      -7.1440      1.00000
      6      -6.1877      1.00000
      7      -5.9037      1.00000
      8      -5.8684      1.00000
      9      -5.6449      1.00000
     10      -5.5155      1.00000
     11      -5.4272      1.00000
     12      -5.3287      1.00000
     13      -5.2963      1.00000
     14      -5.1458      1.00000
     15      -5.1079      1.00000
     16      -4.8551      1.00000
     17      -4.8315      1.00000
     18      -4.6159      1.00000
     19      -4.5464      1.00000
     20      -4.4555      1.00000
     21      -4.4136      1.00000
     22      -4.1018      1.00000
     23      -4.0792      1.00000
     24      -4.0161      1.00000
     25      -3.9721      1.00000
     26      -3.9200      1.00000
     27      -3.8547      1.00000
     28      -3.6229      1.00000
     29      -3.5386      1.00000
     30      -3.4290      1.00000
     31      -3.2880      1.00000
     32      -3.2094      1.00000
     33      -3.1851      1.00000
     34      -3.1328      1.00000
     35      -3.0213      1.00000
     36      -2.8816      1.00000
     37      -2.8663      1.00000
     38      -2.8416      1.00000
     39      -2.7847      1.00000
     40      -2.7613      1.00000
     41      -2.7365      1.00000
     42      -2.6036      1.00000
     43      -2.4901      1.00000
     44      -2.4426      1.00000
     45      -2.3480      1.00000
     46      -2.0655      1.00000
     47      -1.9883      1.00000
     48      -1.9733      1.00000
     49      -1.8488      1.00000
     50      -1.6962      1.00000
     51      -1.6393      1.00000
     52      -1.5898      1.00000
     53      -1.5593      1.00000
     54      -1.4600      1.00000
     55      -1.4251      1.00000
     56      -1.3984      1.00000
     57      -1.2835      1.00000
     58      -1.1571      1.00000
     59      -1.0929      1.00000
     60      -0.7570      1.00000
     61      -0.7031      1.00000
     62      -0.6476      1.00000
     63      -0.5954      1.00000
     64      -0.4388      1.00000
     65      -0.3380      1.00000
     66      -0.0405      1.00000
     67       0.0119      1.00000
     68       0.1237      0.99937
     69       0.2068      0.80958
     70       0.2942      0.05539
     71       0.6149      0.00000
     72       1.6941      0.00000
     73       2.1716      0.00000
     74       2.2338      0.00000
     75       2.2889      0.00000
     76       3.0860      0.00000
     77       3.1547      0.00000
     78       4.4012      0.00000
     79       4.6696      0.00000
     80       4.9225      0.00000
     81       5.1166      0.00000
     82       5.6592      0.00000
     83       6.3584      0.00000
     84       6.9588      0.00000
     85       7.4885      0.00000
     86       7.5326      0.00000
     87       7.5878      0.00000
     88       7.6411      0.00000
     89       7.7159      0.00000
     90       8.0504      0.00000
     91       8.1644      0.00000
     92       8.1975      0.00000
     93       8.5393      0.00000
     94       8.9179      0.00000
     95       9.1307      0.00000
     96       9.5173      0.00000
     97       9.6510      0.00000
     98       9.7765      0.00000
     99       9.8337      0.00000
    100      10.0041      0.00000
    101      10.0590      0.00000
    102      10.3601      0.00000
    103      10.5275      0.00000
    104      10.8074      0.00000
    105      11.0784      0.00000
    106      11.3003      0.00000
    107      11.5404      0.00000
    108      11.6395      0.00000
    109      11.7372      0.00000
    110      12.2359      0.00000
    111      12.5089      0.00000
    112      12.6052      0.00000
 Fermi energy:         0.2377968380

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9848      1.00000
      2     -16.2415      1.00000
      3      -9.0012      1.00000
      4      -8.1971      1.00000
      5      -7.3734      1.00000
      6      -6.8529      1.00000
      7      -6.3759      1.00000
      8      -6.3223      1.00000
      9      -6.3104      1.00000
     10      -6.2072      1.00000
     11      -6.1439      1.00000
     12      -6.1383      1.00000
     13      -6.0050      1.00000
     14      -5.7485      1.00000
     15      -5.7220      1.00000
     16      -5.6893      1.00000
     17      -5.6542      1.00000
     18      -5.4998      1.00000
     19      -5.4660      1.00000
     20      -5.3323      1.00000
     21      -4.2011      1.00000
     22      -3.9776      1.00000
     23      -3.9429      1.00000
     24      -3.7369      1.00000
     25      -3.7198      1.00000
     26      -3.6780      1.00000
     27      -3.5059      1.00000
     28      -3.3440      1.00000
     29      -3.3395      1.00000
     30      -3.1037      1.00000
     31      -3.0863      1.00000
     32      -3.0016      1.00000
     33      -2.9980      1.00000
     34      -2.9069      1.00000
     35      -2.6663      1.00000
     36      -2.6360      1.00000
     37      -2.6118      1.00000
     38      -2.4864      1.00000
     39      -2.1916      1.00000
     40      -2.0672      1.00000
     41      -1.9566      1.00000
     42      -1.4627      1.00000
     43      -1.2654      1.00000
     44      -1.2103      1.00000
     45      -1.1814      1.00000
     46      -1.1560      1.00000
     47      -1.1396      1.00000
     48      -1.1257      1.00000
     49      -0.9360      1.00000
     50      -0.8120      1.00000
     51      -0.5799      1.00000
     52      -0.5143      1.00000
     53      -0.3514      1.00000
     54      -0.1354      1.00000
     55      -0.1113      1.00000
     56      -0.0407      1.00000
     57       0.0173      1.00000
     58       0.0286      1.00000
     59       0.1011      0.99994
     60       0.1414      0.99680
     61       0.3639      0.00018
     62       0.3703      0.00009
     63       0.3805      0.00003
     64       0.4541      0.00000
     65       0.4578      0.00000
     66       0.5574      0.00000
     67       0.6027      0.00000
     68       0.6414      0.00000
     69       0.6478      0.00000
     70       0.6559      0.00000
     71       1.1735      0.00000
     72       1.2432      0.00000
     73       1.3695      0.00000
     74       1.6694      0.00000
     75       2.7755      0.00000
     76       2.9418      0.00000
     77       2.9733      0.00000
     78       2.9974      0.00000
     79       3.0133      0.00000
     80       3.0633      0.00000
     81       4.5568      0.00000
     82       5.4637      0.00000
     83       5.8534      0.00000
     84       5.9964      0.00000
     85       6.0872      0.00000
     86       6.1972      0.00000
     87       6.2625      0.00000
     88       6.3269      0.00000
     89       6.5065      0.00000
     90       6.6396      0.00000
     91       7.0285      0.00000
     92       7.1176      0.00000
     93       7.8560      0.00000
     94       7.9989      0.00000
     95       8.7111      0.00000
     96       9.3628      0.00000
     97       9.6944      0.00000
     98       9.9802      0.00000
     99      10.1136      0.00000
    100      10.5335      0.00000
    101      10.8086      0.00000
    102      10.9109      0.00000
    103      11.0530      0.00000
    104      11.2579      0.00000
    105      11.3146      0.00000
    106      11.3222      0.00000
    107      11.3936      0.00000
    108      11.7114      0.00000
    109      11.8103      0.00000
    110      11.9794      0.00000
    111      12.1728      0.00000
    112      12.2302      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9840      1.00000
      2     -16.2442      1.00000
      3      -8.2222      1.00000
      4      -7.1697      1.00000
      5      -7.1167      1.00000
      6      -6.2163      1.00000
      7      -5.8975      1.00000
      8      -5.7884      1.00000
      9      -5.6431      1.00000
     10      -5.4797      1.00000
     11      -5.3934      1.00000
     12      -5.2885      1.00000
     13      -5.2598      1.00000
     14      -5.1115      1.00000
     15      -5.0584      1.00000
     16      -4.7700      1.00000
     17      -4.7331      1.00000
     18      -4.5565      1.00000
     19      -4.4996      1.00000
     20      -4.4104      1.00000
     21      -4.3789      1.00000
     22      -4.0759      1.00000
     23      -4.0017      1.00000
     24      -3.9471      1.00000
     25      -3.9211      1.00000
     26      -3.8387      1.00000
     27      -3.7856      1.00000
     28      -3.5725      1.00000
     29      -3.4832      1.00000
     30      -3.3860      1.00000
     31      -3.2377      1.00000
     32      -3.1584      1.00000
     33      -3.1473      1.00000
     34      -3.0710      1.00000
     35      -2.9956      1.00000
     36      -2.9008      1.00000
     37      -2.8409      1.00000
     38      -2.8175      1.00000
     39      -2.7423      1.00000
     40      -2.7111      1.00000
     41      -2.6925      1.00000
     42      -2.5685      1.00000
     43      -2.4405      1.00000
     44      -2.3674      1.00000
     45      -2.2816      1.00000
     46      -2.0160      1.00000
     47      -1.8973      1.00000
     48      -1.8735      1.00000
     49      -1.8493      1.00000
     50      -1.6566      1.00000
     51      -1.6384      1.00000
     52      -1.5449      1.00000
     53      -1.5001      1.00000
     54      -1.4247      1.00000
     55      -1.3607      1.00000
     56      -1.2519      1.00000
     57      -1.2368      1.00000
     58      -1.0917      1.00000
     59      -0.9153      1.00000
     60      -0.7924      1.00000
     61      -0.6773      1.00000
     62      -0.6134      1.00000
     63      -0.5167      1.00000
     64      -0.3729      1.00000
     65      -0.2494      1.00000
     66       0.0071      1.00000
     67       0.0443      1.00000
     68       0.1988      0.86505
     69       0.3362      0.00270
     70       0.3786      0.00003
     71       0.7233      0.00000
     72       1.6763      0.00000
     73       2.2321      0.00000
     74       2.3169      0.00000
     75       2.3445      0.00000
     76       3.0828      0.00000
     77       3.1823      0.00000
     78       4.4906      0.00000
     79       4.8381      0.00000
     80       5.0160      0.00000
     81       5.0547      0.00000
     82       5.7921      0.00000
     83       6.2864      0.00000
     84       7.0451      0.00000
     85       7.4200      0.00000
     86       7.6008      0.00000
     87       7.6463      0.00000
     88       7.6598      0.00000
     89       7.7208      0.00000
     90       8.1176      0.00000
     91       8.1769      0.00000
     92       8.1921      0.00000
     93       8.3669      0.00000
     94       8.9026      0.00000
     95       9.0984      0.00000
     96       9.5900      0.00000
     97       9.6535      0.00000
     98       9.6901      0.00000
     99       9.7817      0.00000
    100      10.0052      0.00000
    101      10.1139      0.00000
    102      10.1802      0.00000
    103      10.5641      0.00000
    104      10.7746      0.00000
    105      10.9368      0.00000
    106      11.1628      0.00000
    107      11.6366      0.00000
    108      11.6725      0.00000
    109      11.9077      0.00000
    110      12.2491      0.00000
    111      12.4950      0.00000
    112      12.6216      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9833      1.00000
      2     -16.2505      1.00000
      3      -8.1996      1.00000
      4      -7.1568      1.00000
      5      -7.1155      1.00000
      6      -6.1667      1.00000
      7      -5.9002      1.00000
      8      -5.8414      1.00000
      9      -5.5573      1.00000
     10      -5.4534      1.00000
     11      -5.3803      1.00000
     12      -5.2937      1.00000
     13      -5.2829      1.00000
     14      -5.1257      1.00000
     15      -5.0770      1.00000
     16      -4.7666      1.00000
     17      -4.7285      1.00000
     18      -4.5450      1.00000
     19      -4.4976      1.00000
     20      -4.4155      1.00000
     21      -4.3874      1.00000
     22      -4.1059      1.00000
     23      -3.9883      1.00000
     24      -3.9499      1.00000
     25      -3.9196      1.00000
     26      -3.8813      1.00000
     27      -3.7832      1.00000
     28      -3.6156      1.00000
     29      -3.4878      1.00000
     30      -3.4007      1.00000
     31      -3.2649      1.00000
     32      -3.1879      1.00000
     33      -3.1519      1.00000
     34      -3.0940      1.00000
     35      -3.0039      1.00000
     36      -2.8448      1.00000
     37      -2.8149      1.00000
     38      -2.7693      1.00000
     39      -2.7448      1.00000
     40      -2.7221      1.00000
     41      -2.6947      1.00000
     42      -2.5601      1.00000
     43      -2.4651      1.00000
     44      -2.3609      1.00000
     45      -2.2677      1.00000
     46      -1.9254      1.00000
     47      -1.8829      1.00000
     48      -1.8559      1.00000
     49      -1.7983      1.00000
     50      -1.7374      1.00000
     51      -1.6053      1.00000
     52      -1.5504      1.00000
     53      -1.4938      1.00000
     54      -1.4299      1.00000
     55      -1.4127      1.00000
     56      -1.3446      1.00000
     57      -1.2405      1.00000
     58      -1.0997      1.00000
     59      -1.0567      1.00000
     60      -0.6646      1.00000
     61      -0.6238      1.00000
     62      -0.6078      1.00000
     63      -0.5578      1.00000
     64      -0.4104      1.00000
     65      -0.2312      1.00000
     66      -0.0127      1.00000
     67       0.0639      1.00000
     68       0.1738      0.96478
     69       0.3091      0.02179
     70       0.3927      0.00001
     71       0.7053      0.00000
     72       1.7073      0.00000
     73       2.2717      0.00000
     74       2.3350      0.00000
     75       2.3500      0.00000
     76       3.1325      0.00000
     77       3.1721      0.00000
     78       4.2840      0.00000
     79       4.7877      0.00000
     80       4.9489      0.00000
     81       5.1162      0.00000
     82       5.8242      0.00000
     83       6.4107      0.00000
     84       6.8633      0.00000
     85       7.4361      0.00000
     86       7.5980      0.00000
     87       7.6835      0.00000
     88       7.7068      0.00000
     89       7.7250      0.00000
     90       7.9910      0.00000
     91       8.1506      0.00000
     92       8.2216      0.00000
     93       8.5048      0.00000
     94       8.8343      0.00000
     95       9.1817      0.00000
     96       9.5477      0.00000
     97       9.6401      0.00000
     98       9.6841      0.00000
     99       9.7688      0.00000
    100       9.9926      0.00000
    101      10.0935      0.00000
    102      10.3343      0.00000
    103      10.5488      0.00000
    104      10.7901      0.00000
    105      11.0012      0.00000
    106      11.2851      0.00000
    107      11.5075      0.00000
    108      11.7914      0.00000
    109      11.9457      0.00000
    110      12.2892      0.00000
    111      12.5698      0.00000
    112      12.6615      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9837      1.00000
      2     -16.2469      1.00000
      3      -8.2150      1.00000
      4      -7.1528      1.00000
      5      -7.1228      1.00000
      6      -6.1770      1.00000
      7      -5.8874      1.00000
      8      -5.8432      1.00000
      9      -5.6215      1.00000
     10      -5.4608      1.00000
     11      -5.3761      1.00000
     12      -5.2838      1.00000
     13      -5.2599      1.00000
     14      -5.1010      1.00000
     15      -5.0653      1.00000
     16      -4.7705      1.00000
     17      -4.7325      1.00000
     18      -4.5574      1.00000
     19      -4.5056      1.00000
     20      -4.4221      1.00000
     21      -4.3765      1.00000
     22      -4.0719      1.00000
     23      -4.0098      1.00000
     24      -3.9436      1.00000
     25      -3.9307      1.00000
     26      -3.8616      1.00000
     27      -3.7900      1.00000
     28      -3.5821      1.00000
     29      -3.4865      1.00000
     30      -3.3843      1.00000
     31      -3.2593      1.00000
     32      -3.1745      1.00000
     33      -3.1437      1.00000
     34      -3.0799      1.00000
     35      -2.9949      1.00000
     36      -2.8402      1.00000
     37      -2.8325      1.00000
     38      -2.8116      1.00000
     39      -2.7477      1.00000
     40      -2.7262      1.00000
     41      -2.7036      1.00000
     42      -2.5587      1.00000
     43      -2.4470      1.00000
     44      -2.3750      1.00000
     45      -2.2733      1.00000
     46      -2.0132      1.00000
     47      -1.8945      1.00000
     48      -1.8615      1.00000
     49      -1.8153      1.00000
     50      -1.6511      1.00000
     51      -1.5955      1.00000
     52      -1.5330      1.00000
     53      -1.5270      1.00000
     54      -1.4254      1.00000
     55      -1.3734      1.00000
     56      -1.3643      1.00000
     57      -1.2335      1.00000
     58      -1.1005      1.00000
     59      -1.0369      1.00000
     60      -0.6993      1.00000
     61      -0.6425      1.00000
     62      -0.5916      1.00000
     63      -0.5377      1.00000
     64      -0.3777      1.00000
     65      -0.2774      1.00000
     66       0.0104      1.00000
     67       0.0703      1.00000
     68       0.1913      0.90579
     69       0.3257      0.00644
     70       0.3849      0.00002
     71       0.6670      0.00000
     72       1.7443      0.00000
     73       2.2136      0.00000
     74       2.3145      0.00000
     75       2.3501      0.00000
     76       3.1120      0.00000
     77       3.1857      0.00000
     78       4.4193      0.00000
     79       4.6956      0.00000
     80       4.9514      0.00000
     81       5.1438      0.00000
     82       5.6917      0.00000
     83       6.3716      0.00000
     84       6.9677      0.00000
     85       7.4984      0.00000
     86       7.5423      0.00000
     87       7.6227      0.00000
     88       7.6690      0.00000
     89       7.7338      0.00000
     90       8.0667      0.00000
     91       8.1842      0.00000
     92       8.2207      0.00000
     93       8.5629      0.00000
     94       8.9453      0.00000
     95       9.1425      0.00000
     96       9.5329      0.00000
     97       9.6700      0.00000
     98       9.7926      0.00000
     99       9.8480      0.00000
    100      10.0211      0.00000
    101      10.0689      0.00000
    102      10.3671      0.00000
    103      10.5372      0.00000
    104      10.8216      0.00000
    105      11.0918      0.00000
    106      11.3124      0.00000
    107      11.5522      0.00000
    108      11.6526      0.00000
    109      11.7497      0.00000
    110      12.2546      0.00000
    111      12.5268      0.00000
    112      12.6195      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.041  -0.190  -0.003  -1.705  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.625   0.075  -0.070  -0.199  -0.003  -2.687  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.559   0.006   0.027   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.006   2.549   0.002   0.018   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.705  -0.003   0.030   0.027   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.687  -0.049   0.047   0.018   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.019   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.061   0.009   0.028   0.013  -0.013  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.189   0.009   0.083  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.009   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.083   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.013  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.003   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.003   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.152        -0.080
    CHARGE:  cpu time      0.3939: real time      0.3940
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.8941: real time      1.8946
    STRESS:  cpu time      3.3241: real time      3.3268
    FORCOR:  cpu time      0.0472: real time      0.0472
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1033: real time      0.1033
    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   289.56963   289.56963   289.56963
  Ewald   35325.42981 35317.30931-42106.84980   129.71879   105.49099    99.31429
  Hartree 37514.52603 37532.70678-36595.64634    77.41091    53.99570    47.41064
  E(xc)    -592.07155  -592.22500  -598.17702     0.18131     0.22232     0.21163
  Local  -75158.06245-75175.83785 76258.22984  -193.39509  -147.31011  -134.19140
  n-local    -3.42439    -2.01164    -3.79572     3.94819     1.38306     1.35764
  augment   629.30629   629.16932   672.96761    -2.49857    -1.30903    -1.50400
  Kinetic  1975.33203  1981.64692  2093.70787   -15.69639   -12.38740   -12.64098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.39458   -19.67252    10.00608    -0.33085     0.08552    -0.04217
  in kB     -56.87808   -57.69318    29.34461    -0.97028     0.25080    -0.12367
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.375E-01 0.192E+04   -.139E+00 -.426E-01 -.192E+04   0.914E-02 0.182E-02 -.120E+01   0.180E-04 -.249E-05 -.599E-04
   -.687E-01 0.843E-01 0.192E+04   0.137E+00 -.834E-01 -.192E+04   -.559E-01 0.769E-03 -.109E+01   -.179E-04 -.531E-05 -.559E-04
   0.756E-01 -.904E-01 0.192E+04   -.366E-01 0.142E+00 -.192E+04   -.180E-01 -.385E-01 -.128E+01   -.245E-05 -.646E-05 -.431E-04
   -.774E-02 0.202E-01 0.192E+04   0.339E-01 -.179E-01 -.192E+04   -.384E-01 -.442E-02 -.207E+01   0.250E-05 0.141E-04 -.636E-04
   0.487E+00 0.251E+01 0.216E+03   -.495E+00 -.280E+01 -.216E+03   0.218E-01 0.242E+00 0.101E+01   -.154E-05 -.786E-05 -.197E-03
   0.481E+00 -.836E+00 0.216E+03   -.433E+00 0.816E+00 -.216E+03   -.608E-01 0.391E-01 0.105E+01   0.935E-06 -.126E-04 -.192E-03
   -.257E+01 -.413E+00 0.214E+03   0.288E+01 0.631E+00 -.214E+03   -.265E+00 -.254E+00 0.997E+00   -.427E-05 0.124E-04 -.189E-03
   0.342E+01 -.439E+00 0.216E+03   -.363E+01 0.581E+00 -.216E+03   0.157E+00 -.124E+00 0.995E+00   0.393E-05 0.109E-04 -.188E-03
   0.157E+02 0.127E+02 -.133E+04   -.156E+02 -.127E+02 0.134E+04   -.210E-01 -.407E-01 -.109E+01   0.477E-05 -.454E-04 -.175E-03
   -.132E+02 0.434E+01 -.145E+04   0.132E+02 -.444E+01 0.145E+04   0.735E-01 0.108E+00 0.356E+00   0.106E-04 -.130E-04 -.203E-03
   -.793E+01 -.179E+02 -.145E+04   0.787E+01 0.181E+02 0.145E+04   0.539E-01 -.152E+00 0.116E+01   0.231E-04 -.303E-04 -.189E-03
   0.585E+01 -.903E+00 -.146E+04   -.581E+01 0.890E+00 0.146E+04   -.404E-01 0.177E-01 0.774E+00   -.499E-05 -.346E-04 -.191E-03
   0.122E+03 0.148E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.673E+01   0.108E-04 0.125E-04 -.629E-04
   -.703E+02 -.163E+03 -.135E+04   0.526E+02 0.204E+03 0.136E+04   0.177E+02 -.412E+02 -.157E+02   -.458E-05 0.950E-05 -.414E-04
   -.874E+02 0.258E+02 -.218E+03   0.948E+02 -.290E+02 0.218E+03   -.743E+01 0.322E+01 -.237E+00   0.265E-06 0.455E-06 -.136E-05
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.968E+01 0.231E+02   0.000E+00 -.711E-14 -.108E-11   0.336E+02 -.968E+01 -.230E+02   0.391E-04 -.981E-04 -.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004470     -0.003286     -1.024439
      4.15779      0.80017      8.00000         0.012515      0.001644     -0.939464
      2.77186      3.20067      8.00000         0.021010      0.013330     -1.058084
      5.54372      3.20067      8.00000        -0.012125     -0.002192     -1.479023
      5.54372      1.60033     10.26321         0.014479     -0.045232      1.184508
      2.77186      1.60033     10.26321        -0.013487      0.019574      1.008037
      6.92965      4.00083     10.26321         0.044131     -0.036072      1.179365
      4.15779      4.00083     10.26321        -0.058793      0.017439      1.119059
      8.26963      4.78391     12.75317        -0.000094      0.008354     -0.002786
      5.50105      4.77910     12.66036        -0.000657      0.006106      0.000424
      6.88279      2.38014     12.67713        -0.000941      0.005623      0.001705
      4.11584      2.38293     12.66553        -0.001371      0.004786      0.000551
      8.24929      4.69355     14.77507        -0.002718      0.004438     -0.000717
      0.71549      0.90795     15.38804        -0.000192      0.004388      0.004561
      1.61548      0.50193     15.40713         0.002716      0.001101      0.006303
 -----------------------------------------------------------------------------------
    total drift:                               -0.000664      0.000050     -0.000295


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73760693 eV

  energy  without entropy=      -84.71349210  energy(sigma->0) =      -84.72554952
 d Force = 0.5524439E-04[ 0.483E-04, 0.622E-04]  d Energy = 0.5704824E-04-0.180E-05
 d Force =-0.2947735E+01[-0.295E+01,-0.295E+01]  d Ewald  =-0.2947735E+01 0.368E-07
 


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


    POTLOK:  cpu time      2.3412: real time      2.3417


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.282E-05   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 179.6797
 eigenvalue spectrum of G is764.0071 73.1809 10.8719 17.3032 33.0356


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2956: real time      0.2958
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2911: real time      0.2914
     LOOP+:  cpu time     79.3410: real time     79.3735


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.1865: real time      2.1871
     EDDAV:  cpu time      1.2983: real time      1.2987
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2857: real time      0.2858
    MIXING:  cpu time      0.0665: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time      3.9469: real time      3.9480

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1100703E-04  (-0.1482212E-02)
 number of electron     133.0000009 magnetization       1.1181639
 augmentation part       38.4825808 magnetization       0.5773492

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008898 electrons x Angstroem
 Tr[quadrupol]      -642.587984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20569E-02    rms(broyden)= 0.20485E-02
  rms(prec ) = 0.21072E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77436762
  Ewald energy   TEWEN  =     28535.95450687
  -Hartree energ DENC   =    -38451.63411894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71260750
  PAW double counting   =     11454.99282661   -11150.47176237
  entropy T*S    EENTRO =        -0.02411374
  eigenvalues    EBANDS =      -484.61789079
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73761788 eV

  energy without entropy =      -84.71350414  energy(sigma->0) =      -84.72556101


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




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1881: real time      2.1887
     EDDAV:  cpu time      1.3392: real time      1.3421
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2892: real time      0.2893
    MIXING:  cpu time      0.0670: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time      3.9731: real time      3.9768

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1811414E-04  (-0.2037158E-04)
 number of electron     133.0000009 magnetization       1.1181897
 augmentation part       38.4827601 magnetization       0.5772979

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008832 electrons x Angstroem
 Tr[quadrupol]      -642.587758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.203212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13508E-02    rms(broyden)= 0.13494E-02
  rms(prec ) = 0.14331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  0.7998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77283292
  Ewald energy   TEWEN  =     28535.95450687
  -Hartree energ DENC   =    -38451.63216496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71294513
  PAW double counting   =     11455.01338184   -11150.49256748
  entropy T*S    EENTRO =        -0.02411560
  eigenvalues    EBANDS =      -484.61841407
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763600 eV

  energy without entropy =      -84.71352040  energy(sigma->0) =      -84.72557820


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1023: real time      0.1023
    SETDIJ:  cpu time      2.1869: real time      2.1886
     EDDAV:  cpu time      1.3585: real time      1.3603
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2891: real time      0.2893
    MIXING:  cpu time      0.0672: real time      0.0673
    --------------------------------------------
      LOOP:  cpu time      4.0046: real time      4.0085

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3573296E-06  (-0.9419867E-06)
 number of electron     133.0000009 magnetization       1.1181764
 augmentation part       38.4825403 magnetization       0.5775048

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009107 electrons x Angstroem
 Tr[quadrupol]      -642.588537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.209546 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10918E-02    rms(broyden)= 0.10916E-02
  rms(prec ) = 0.13476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  1.0355  0.4775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77916559
  Ewald energy   TEWEN  =     28535.95450687
  -Hartree energ DENC   =    -38451.64459937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71269571
  PAW double counting   =     11455.02713792   -11150.50605605
  entropy T*S    EENTRO =        -0.02412118
  eigenvalues    EBANDS =      -484.61232450
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763564 eV

  energy without entropy =      -84.71351446  energy(sigma->0) =      -84.72557505


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0984: real time      0.0985
    SETDIJ:  cpu time      2.1678: real time      2.1693
     EDDAV:  cpu time      1.3009: real time      1.3014
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2713: real time      0.2714
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      3.9072: real time      3.9094

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1392917E-05  (-0.2076058E-05)
 number of electron     133.0000009 magnetization       1.1181710
 augmentation part       38.4825824 magnetization       0.5773054

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008601 electrons x Angstroem
 Tr[quadrupol]      -642.588083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.197893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12670E-02    rms(broyden)= 0.12669E-02
  rms(prec ) = 0.17864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  1.3605  0.6499  0.2284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76751426
  Ewald energy   TEWEN  =     28535.95450687
  -Hartree energ DENC   =    -38451.64524278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71288188
  PAW double counting   =     11455.01411143   -11150.49314738
  entropy T*S    EENTRO =        -0.02409611
  eigenvalues    EBANDS =      -484.60012456
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763703 eV

  energy without entropy =      -84.71354092  energy(sigma->0) =      -84.72558898


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0985
    SETDIJ:  cpu time      2.1588: real time      2.1594
     EDDAV:  cpu time      1.3210: real time      1.3213
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2993: real time      0.2993
    MIXING:  cpu time      0.0692: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time      3.9471: real time      3.9483

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2026231E-05  (-0.1450084E-05)
 number of electron     133.0000009 magnetization       1.1182146
 augmentation part       38.4826853 magnetization       0.5771083

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008986 electrons x Angstroem
 Tr[quadrupol]      -642.587995

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.206770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95249E-03    rms(broyden)= 0.95248E-03
  rms(prec ) = 0.10556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8746
  2.1733  0.8183  0.3236  0.1830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77638994
  Ewald energy   TEWEN  =     28535.95450687
  -Hartree energ DENC   =    -38451.63367069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71290363
  PAW double counting   =     11454.99296361   -11150.47210611
  entropy T*S    EENTRO =        -0.02413229
  eigenvalues    EBANDS =      -484.62044934
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763501 eV

  energy without entropy =      -84.71350272  energy(sigma->0) =      -84.72556886


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




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


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.1444: real time      2.1449
     EDDAV:  cpu time      1.3212: real time      1.3215
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2727: real time      0.2728
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      3.9198: real time      3.9208

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.8585630E-07  (-0.1937390E-06)
 number of electron     133.0000009 magnetization       1.1182100
 augmentation part       38.4826435 magnetization       0.5774792

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008925 electrons x Angstroem
 Tr[quadrupol]      -642.588423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27187E-03    rms(broyden)= 0.27186E-03
  rms(prec ) = 0.28645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8422
  2.3316  0.8164  0.5454  0.3344  0.1834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77497922
  Ewald energy   TEWEN  =     28535.95450687
  -Hartree energ DENC   =    -38451.64448741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71283922
  PAW double counting   =     11454.99131731   -11150.47043120
  entropy T*S    EENTRO =        -0.02410977
  eigenvalues    EBANDS =      -484.60820852
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763492 eV

  energy without entropy =      -84.71352515  energy(sigma->0) =      -84.72558004


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0982: real time      0.0983
    SETDIJ:  cpu time      2.1600: real time      2.1609
     EDDAV:  cpu time      1.0223: real time      1.0227
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2812: real time      3.2825

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4572939E-07  (-0.2262278E-07)
 number of electron     133.0000009 magnetization       1.1182100
 augmentation part       38.4826435 magnetization       0.5774792

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008934 electrons x Angstroem
 Tr[quadrupol]      -642.588558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205560 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77518067
  Ewald energy   TEWEN  =     28535.95450687
  -Hartree energ DENC   =    -38451.64682148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71278880
  PAW double counting   =     11454.99021324   -11150.46926238
  entropy T*S    EENTRO =        -0.02411858
  eigenvalues    EBANDS =      -484.60608148
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763497 eV

  energy without entropy =      -84.71351639  energy(sigma->0) =      -84.72557568


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




 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 -73.5508       2 -73.5694       3 -73.5725       4 -73.5828       5 -73.9437
       6 -73.7817       7 -73.9326       8 -73.9463       9 -74.4387      10 -73.4768
      11 -73.5032      12 -73.4445      13 -76.5471      14 -76.9633      15 -39.8254
 
 
 
 E-fermi :   0.2378     XC(G=0):  -5.8538     alpha+bet : -5.8267

 val. band max:        0.2376645552   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2479769975   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0103124423
 Fermi energy:         0.2378388136

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9904      1.00000
      2     -16.2529      1.00000
      3      -9.0163      1.00000
      4      -8.2025      1.00000
      5      -7.3806      1.00000
      6      -6.8982      1.00000
      7      -6.4439      1.00000
      8      -6.4038      1.00000
      9      -6.3970      1.00000
     10      -6.2377      1.00000
     11      -6.1758      1.00000
     12      -6.1712      1.00000
     13      -6.0264      1.00000
     14      -5.7698      1.00000
     15      -5.7406      1.00000
     16      -5.7207      1.00000
     17      -5.6730      1.00000
     18      -5.5564      1.00000
     19      -5.5211      1.00000
     20      -5.3674      1.00000
     21      -4.2187      1.00000
     22      -4.0003      1.00000
     23      -3.9651      1.00000
     24      -3.7994      1.00000
     25      -3.7802      1.00000
     26      -3.7435      1.00000
     27      -3.5916      1.00000
     28      -3.4611      1.00000
     29      -3.4587      1.00000
     30      -3.1501      1.00000
     31      -3.1378      1.00000
     32      -3.0314      1.00000
     33      -3.0266      1.00000
     34      -2.9481      1.00000
     35      -2.7291      1.00000
     36      -2.7051      1.00000
     37      -2.6638      1.00000
     38      -2.5168      1.00000
     39      -2.2202      1.00000
     40      -2.0919      1.00000
     41      -1.9852      1.00000
     42      -1.4972      1.00000
     43      -1.3416      1.00000
     44      -1.2557      1.00000
     45      -1.2468      1.00000
     46      -1.2081      1.00000
     47      -1.1965      1.00000
     48      -1.1713      1.00000
     49      -1.0094      1.00000
     50      -0.8510      1.00000
     51      -0.6129      1.00000
     52      -0.5396      1.00000
     53      -0.3895      1.00000
     54      -0.2036      1.00000
     55      -0.1755      1.00000
     56      -0.0926      1.00000
     57      -0.0307      1.00000
     58      -0.0197      1.00000
     59       0.0401      1.00000
     60       0.0767      1.00000
     61       0.2161      0.73084
     62       0.2377      0.50197
     63       0.2480      0.38715
     64       0.4138      0.00000
     65       0.4225      0.00000
     66       0.5063      0.00000
     67       0.5628      0.00000
     68       0.5650      0.00000
     69       0.5681      0.00000
     70       0.6293      0.00000
     71       1.1576      0.00000
     72       1.2367      0.00000
     73       1.3609      0.00000
     74       1.6537      0.00000
     75       2.7396      0.00000
     76       2.8902      0.00000
     77       2.9331      0.00000
     78       2.9667      0.00000
     79       2.9754      0.00000
     80       3.0124      0.00000
     81       4.5495      0.00000
     82       5.4549      0.00000
     83       5.8469      0.00000
     84       5.9778      0.00000
     85       6.0578      0.00000
     86       6.1389      0.00000
     87       6.2306      0.00000
     88       6.3013      0.00000
     89       6.4856      0.00000
     90       6.5929      0.00000
     91       6.9861      0.00000
     92       7.0688      0.00000
     93       7.8338      0.00000
     94       7.9809      0.00000
     95       8.6880      0.00000
     96       9.3523      0.00000
     97       9.6817      0.00000
     98       9.9688      0.00000
     99      10.0954      0.00000
    100      10.5228      0.00000
    101      10.7913      0.00000
    102      10.8968      0.00000
    103      11.0404      0.00000
    104      11.2440      0.00000
    105      11.3061      0.00000
    106      11.3157      0.00000
    107      11.3842      0.00000
    108      11.7020      0.00000
    109      11.8034      0.00000
    110      11.9733      0.00000
    111      12.1635      0.00000
    112      12.2245      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9896      1.00000
      2     -16.2556      1.00000
      3      -8.2271      1.00000
      4      -7.1894      1.00000
      5      -7.1383      1.00000
      6      -6.2266      1.00000
      7      -5.9161      1.00000
      8      -5.8095      1.00000
      9      -5.6669      1.00000
     10      -5.5317      1.00000
     11      -5.4475      1.00000
     12      -5.3329      1.00000
     13      -5.2969      1.00000
     14      -5.1574      1.00000
     15      -5.1015      1.00000
     16      -4.8555      1.00000
     17      -4.8317      1.00000
     18      -4.6145      1.00000
     19      -4.5418      1.00000
     20      -4.4436      1.00000
     21      -4.4161      1.00000
     22      -4.1064      1.00000
     23      -4.0729      1.00000
     24      -4.0100      1.00000
     25      -3.9735      1.00000
     26      -3.8948      1.00000
     27      -3.8491      1.00000
     28      -3.6168      1.00000
     29      -3.5368      1.00000
     30      -3.4151      1.00000
     31      -3.2753      1.00000
     32      -3.2069      1.00000
     33      -3.1739      1.00000
     34      -3.1145      1.00000
     35      -3.0218      1.00000
     36      -2.9404      1.00000
     37      -2.8813      1.00000
     38      -2.8486      1.00000
     39      -2.7793      1.00000
     40      -2.7471      1.00000
     41      -2.7205      1.00000
     42      -2.6160      1.00000
     43      -2.4858      1.00000
     44      -2.4354      1.00000
     45      -2.3587      1.00000
     46      -2.0662      1.00000
     47      -1.9899      1.00000
     48      -1.9777      1.00000
     49      -1.8971      1.00000
     50      -1.7033      1.00000
     51      -1.6721      1.00000
     52      -1.5728      1.00000
     53      -1.5616      1.00000
     54      -1.4599      1.00000
     55      -1.4147      1.00000
     56      -1.2951      1.00000
     57      -1.2765      1.00000
     58      -1.1498      1.00000
     59      -0.9775      1.00000
     60      -0.8404      1.00000
     61      -0.7374      1.00000
     62      -0.6600      1.00000
     63      -0.5991      1.00000
     64      -0.4253      1.00000
     65      -0.3057      1.00000
     66      -0.0455      1.00000
     67      -0.0142      1.00000
     68       0.1294      0.99892
     69       0.2155      0.73628
     70       0.2882      0.07716
     71       0.6759      0.00000
     72       1.6269      0.00000
     73       2.1793      0.00000
     74       2.2458      0.00000
     75       2.2831      0.00000
     76       3.0614      0.00000
     77       3.1465      0.00000
     78       4.4700      0.00000
     79       4.8158      0.00000
     80       4.9811      0.00000
     81       5.0261      0.00000
     82       5.7625      0.00000
     83       6.2772      0.00000
     84       7.0368      0.00000
     85       7.4119      0.00000
     86       7.5655      0.00000
     87       7.6269      0.00000
     88       7.6418      0.00000
     89       7.7039      0.00000
     90       8.1032      0.00000
     91       8.1584      0.00000
     92       8.1768      0.00000
     93       8.3443      0.00000
     94       8.8751      0.00000
     95       9.0833      0.00000
     96       9.5793      0.00000
     97       9.6389      0.00000
     98       9.6767      0.00000
     99       9.7632      0.00000
    100       9.9940      0.00000
    101      10.1037      0.00000
    102      10.1693      0.00000
    103      10.5539      0.00000
    104      10.7612      0.00000
    105      10.9275      0.00000
    106      11.1543      0.00000
    107      11.6247      0.00000
    108      11.6614      0.00000
    109      11.8966      0.00000
    110      12.2326      0.00000
    111      12.4766      0.00000
    112      12.6101      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9889      1.00000
      2     -16.2619      1.00000
      3      -8.2046      1.00000
      4      -7.1757      1.00000
      5      -7.1370      1.00000
      6      -6.1774      1.00000
      7      -5.9202      1.00000
      8      -5.8588      1.00000
      9      -5.5850      1.00000
     10      -5.4953      1.00000
     11      -5.4397      1.00000
     12      -5.3288      1.00000
     13      -5.3273      1.00000
     14      -5.1678      1.00000
     15      -5.1221      1.00000
     16      -4.8538      1.00000
     17      -4.8329      1.00000
     18      -4.5986      1.00000
     19      -4.5431      1.00000
     20      -4.4515      1.00000
     21      -4.4253      1.00000
     22      -4.1319      1.00000
     23      -4.0520      1.00000
     24      -4.0196      1.00000
     25      -3.9629      1.00000
     26      -3.9425      1.00000
     27      -3.8502      1.00000
     28      -3.6587      1.00000
     29      -3.5342      1.00000
     30      -3.4464      1.00000
     31      -3.2900      1.00000
     32      -3.2211      1.00000
     33      -3.2017      1.00000
     34      -3.1460      1.00000
     35      -3.0326      1.00000
     36      -2.8869      1.00000
     37      -2.8501      1.00000
     38      -2.8042      1.00000
     39      -2.7781      1.00000
     40      -2.7531      1.00000
     41      -2.7295      1.00000
     42      -2.6025      1.00000
     43      -2.5072      1.00000
     44      -2.4265      1.00000
     45      -2.3426      1.00000
     46      -2.0096      1.00000
     47      -1.9898      1.00000
     48      -1.9327      1.00000
     49      -1.8296      1.00000
     50      -1.7756      1.00000
     51      -1.6580      1.00000
     52      -1.5735      1.00000
     53      -1.5532      1.00000
     54      -1.4689      1.00000
     55      -1.4471      1.00000
     56      -1.3940      1.00000
     57      -1.2890      1.00000
     58      -1.1549      1.00000
     59      -1.1143      1.00000
     60      -0.7210      1.00000
     61      -0.7084      1.00000
     62      -0.6570      1.00000
     63      -0.6060      1.00000
     64      -0.4657      1.00000
     65      -0.2909      1.00000
     66      -0.0596      1.00000
     67       0.0019      1.00000
     68       0.1073      0.99989
     69       0.1886      0.91800
     70       0.3089      0.02218
     71       0.6460      0.00000
     72       1.6579      0.00000
     73       2.2167      0.00000
     74       2.2676      0.00000
     75       2.2929      0.00000
     76       3.1038      0.00000
     77       3.1445      0.00000
     78       4.2694      0.00000
     79       4.7621      0.00000
     80       4.9134      0.00000
     81       5.0853      0.00000
     82       5.7982      0.00000
     83       6.3988      0.00000
     84       6.8548      0.00000
     85       7.4277      0.00000
     86       7.5894      0.00000
     87       7.6492      0.00000
     88       7.6876      0.00000
     89       7.6978      0.00000
     90       7.9792      0.00000
     91       8.1287      0.00000
     92       8.2024      0.00000
     93       8.4822      0.00000
     94       8.8087      0.00000
     95       9.1673      0.00000
     96       9.5367      0.00000
     97       9.6239      0.00000
     98       9.6689      0.00000
     99       9.7526      0.00000
    100       9.9830      0.00000
    101      10.0801      0.00000
    102      10.3260      0.00000
    103      10.5400      0.00000
    104      10.7767      0.00000
    105      10.9927      0.00000
    106      11.2770      0.00000
    107      11.4958      0.00000
    108      11.7792      0.00000
    109      11.9326      0.00000
    110      12.2724      0.00000
    111      12.5583      0.00000
    112      12.6491      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9893      1.00000
      2     -16.2584      1.00000
      3      -8.2199      1.00000
      4      -7.1731      1.00000
      5      -7.1440      1.00000
      6      -6.1877      1.00000
      7      -5.9037      1.00000
      8      -5.8683      1.00000
      9      -5.6443      1.00000
     10      -5.5153      1.00000
     11      -5.4270      1.00000
     12      -5.3286      1.00000
     13      -5.2962      1.00000
     14      -5.1458      1.00000
     15      -5.1078      1.00000
     16      -4.8551      1.00000
     17      -4.8314      1.00000
     18      -4.6160      1.00000
     19      -4.5464      1.00000
     20      -4.4557      1.00000
     21      -4.4136      1.00000
     22      -4.1017      1.00000
     23      -4.0791      1.00000
     24      -4.0160      1.00000
     25      -3.9721      1.00000
     26      -3.9200      1.00000
     27      -3.8550      1.00000
     28      -3.6228      1.00000
     29      -3.5388      1.00000
     30      -3.4289      1.00000
     31      -3.2881      1.00000
     32      -3.2094      1.00000
     33      -3.1852      1.00000
     34      -3.1328      1.00000
     35      -3.0213      1.00000
     36      -2.8816      1.00000
     37      -2.8660      1.00000
     38      -2.8419      1.00000
     39      -2.7845      1.00000
     40      -2.7612      1.00000
     41      -2.7366      1.00000
     42      -2.6035      1.00000
     43      -2.4903      1.00000
     44      -2.4424      1.00000
     45      -2.3477      1.00000
     46      -2.0650      1.00000
     47      -1.9883      1.00000
     48      -1.9732      1.00000
     49      -1.8488      1.00000
     50      -1.6963      1.00000
     51      -1.6391      1.00000
     52      -1.5897      1.00000
     53      -1.5596      1.00000
     54      -1.4599      1.00000
     55      -1.4250      1.00000
     56      -1.3984      1.00000
     57      -1.2834      1.00000
     58      -1.1570      1.00000
     59      -1.0929      1.00000
     60      -0.7570      1.00000
     61      -0.7030      1.00000
     62      -0.6474      1.00000
     63      -0.5956      1.00000
     64      -0.4386      1.00000
     65      -0.3379      1.00000
     66      -0.0406      1.00000
     67       0.0118      1.00000
     68       0.1236      0.99938
     69       0.2068      0.81014
     70       0.2944      0.05477
     71       0.6153      0.00000
     72       1.6944      0.00000
     73       2.1717      0.00000
     74       2.2340      0.00000
     75       2.2890      0.00000
     76       3.0860      0.00000
     77       3.1549      0.00000
     78       4.4010      0.00000
     79       4.6700      0.00000
     80       4.9227      0.00000
     81       5.1164      0.00000
     82       5.6591      0.00000
     83       6.3580      0.00000
     84       6.9591      0.00000
     85       7.4887      0.00000
     86       7.5339      0.00000
     87       7.5883      0.00000
     88       7.6422      0.00000
     89       7.7183      0.00000
     90       8.0548      0.00000
     91       8.1644      0.00000
     92       8.1975      0.00000
     93       8.5392      0.00000
     94       8.9188      0.00000
     95       9.1332      0.00000
     96       9.5170      0.00000
     97       9.6513      0.00000
     98       9.7791      0.00000
     99       9.8341      0.00000
    100      10.0047      0.00000
    101      10.0592      0.00000
    102      10.3603      0.00000
    103      10.5276      0.00000
    104      10.8087      0.00000
    105      11.0822      0.00000
    106      11.3039      0.00000
    107      11.5428      0.00000
    108      11.6409      0.00000
    109      11.7380      0.00000
    110      12.2366      0.00000
    111      12.5101      0.00000
    112      12.6072      0.00000
 Fermi energy:         0.2378388136

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9836      1.00000
      2     -16.2416      1.00000
      3      -9.0011      1.00000
      4      -8.1966      1.00000
      5      -7.3734      1.00000
      6      -6.8529      1.00000
      7      -6.3759      1.00000
      8      -6.3223      1.00000
      9      -6.3103      1.00000
     10      -6.2071      1.00000
     11      -6.1440      1.00000
     12      -6.1384      1.00000
     13      -6.0048      1.00000
     14      -5.7484      1.00000
     15      -5.7220      1.00000
     16      -5.6890      1.00000
     17      -5.6541      1.00000
     18      -5.4998      1.00000
     19      -5.4660      1.00000
     20      -5.3319      1.00000
     21      -4.2012      1.00000
     22      -3.9775      1.00000
     23      -3.9429      1.00000
     24      -3.7367      1.00000
     25      -3.7196      1.00000
     26      -3.6781      1.00000
     27      -3.5058      1.00000
     28      -3.3440      1.00000
     29      -3.3395      1.00000
     30      -3.1037      1.00000
     31      -3.0863      1.00000
     32      -3.0015      1.00000
     33      -2.9980      1.00000
     34      -2.9068      1.00000
     35      -2.6662      1.00000
     36      -2.6360      1.00000
     37      -2.6117      1.00000
     38      -2.4861      1.00000
     39      -2.1914      1.00000
     40      -2.0671      1.00000
     41      -1.9566      1.00000
     42      -1.4625      1.00000
     43      -1.2653      1.00000
     44      -1.2102      1.00000
     45      -1.1813      1.00000
     46      -1.1560      1.00000
     47      -1.1396      1.00000
     48      -1.1257      1.00000
     49      -0.9359      1.00000
     50      -0.8119      1.00000
     51      -0.5798      1.00000
     52      -0.5142      1.00000
     53      -0.3512      1.00000
     54      -0.1353      1.00000
     55      -0.1113      1.00000
     56      -0.0407      1.00000
     57       0.0175      1.00000
     58       0.0286      1.00000
     59       0.1012      0.99994
     60       0.1414      0.99680
     61       0.3639      0.00018
     62       0.3704      0.00009
     63       0.3805      0.00003
     64       0.4542      0.00000
     65       0.4578      0.00000
     66       0.5576      0.00000
     67       0.6027      0.00000
     68       0.6415      0.00000
     69       0.6478      0.00000
     70       0.6559      0.00000
     71       1.1737      0.00000
     72       1.2433      0.00000
     73       1.3694      0.00000
     74       1.6691      0.00000
     75       2.7755      0.00000
     76       2.9413      0.00000
     77       2.9740      0.00000
     78       2.9976      0.00000
     79       3.0131      0.00000
     80       3.0633      0.00000
     81       4.5555      0.00000
     82       5.4638      0.00000
     83       5.8542      0.00000
     84       5.9964      0.00000
     85       6.0870      0.00000
     86       6.1973      0.00000
     87       6.2629      0.00000
     88       6.3269      0.00000
     89       6.5091      0.00000
     90       6.6398      0.00000
     91       7.0295      0.00000
     92       7.1175      0.00000
     93       7.8580      0.00000
     94       7.9993      0.00000
     95       8.7125      0.00000
     96       9.3631      0.00000
     97       9.6940      0.00000
     98       9.9804      0.00000
     99      10.1135      0.00000
    100      10.5332      0.00000
    101      10.8091      0.00000
    102      10.9117      0.00000
    103      11.0523      0.00000
    104      11.2583      0.00000
    105      11.3147      0.00000
    106      11.3223      0.00000
    107      11.3946      0.00000
    108      11.7108      0.00000
    109      11.8103      0.00000
    110      11.9791      0.00000
    111      12.1739      0.00000
    112      12.2310      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9828      1.00000
      2     -16.2443      1.00000
      3      -8.2216      1.00000
      4      -7.1697      1.00000
      5      -7.1167      1.00000
      6      -6.2161      1.00000
      7      -5.8974      1.00000
      8      -5.7883      1.00000
      9      -5.6427      1.00000
     10      -5.4797      1.00000
     11      -5.3933      1.00000
     12      -5.2885      1.00000
     13      -5.2597      1.00000
     14      -5.1115      1.00000
     15      -5.0583      1.00000
     16      -4.7700      1.00000
     17      -4.7331      1.00000
     18      -4.5564      1.00000
     19      -4.4995      1.00000
     20      -4.4105      1.00000
     21      -4.3788      1.00000
     22      -4.0759      1.00000
     23      -4.0018      1.00000
     24      -3.9471      1.00000
     25      -3.9212      1.00000
     26      -3.8386      1.00000
     27      -3.7854      1.00000
     28      -3.5721      1.00000
     29      -3.4831      1.00000
     30      -3.3859      1.00000
     31      -3.2376      1.00000
     32      -3.1584      1.00000
     33      -3.1473      1.00000
     34      -3.0708      1.00000
     35      -2.9955      1.00000
     36      -2.9008      1.00000
     37      -2.8408      1.00000
     38      -2.8173      1.00000
     39      -2.7423      1.00000
     40      -2.7109      1.00000
     41      -2.6924      1.00000
     42      -2.5683      1.00000
     43      -2.4402      1.00000
     44      -2.3676      1.00000
     45      -2.2817      1.00000
     46      -2.0160      1.00000
     47      -1.8972      1.00000
     48      -1.8733      1.00000
     49      -1.8490      1.00000
     50      -1.6564      1.00000
     51      -1.6383      1.00000
     52      -1.5451      1.00000
     53      -1.5001      1.00000
     54      -1.4247      1.00000
     55      -1.3607      1.00000
     56      -1.2520      1.00000
     57      -1.2367      1.00000
     58      -1.0917      1.00000
     59      -0.9151      1.00000
     60      -0.7924      1.00000
     61      -0.6773      1.00000
     62      -0.6134      1.00000
     63      -0.5168      1.00000
     64      -0.3727      1.00000
     65      -0.2494      1.00000
     66       0.0073      1.00000
     67       0.0444      1.00000
     68       0.1990      0.86401
     69       0.3363      0.00269
     70       0.3785      0.00003
     71       0.7231      0.00000
     72       1.6763      0.00000
     73       2.2320      0.00000
     74       2.3169      0.00000
     75       2.3445      0.00000
     76       3.0827      0.00000
     77       3.1825      0.00000
     78       4.4904      0.00000
     79       4.8377      0.00000
     80       5.0158      0.00000
     81       5.0546      0.00000
     82       5.7921      0.00000
     83       6.2857      0.00000
     84       7.0459      0.00000
     85       7.4207      0.00000
     86       7.6004      0.00000
     87       7.6464      0.00000
     88       7.6594      0.00000
     89       7.7211      0.00000
     90       8.1194      0.00000
     91       8.1796      0.00000
     92       8.1945      0.00000
     93       8.3679      0.00000
     94       8.9033      0.00000
     95       9.0989      0.00000
     96       9.5905      0.00000
     97       9.6546      0.00000
     98       9.6916      0.00000
     99       9.7829      0.00000
    100      10.0053      0.00000
    101      10.1142      0.00000
    102      10.1814      0.00000
    103      10.5639      0.00000
    104      10.7755      0.00000
    105      10.9391      0.00000
    106      11.1662      0.00000
    107      11.6368      0.00000
    108      11.6740      0.00000
    109      11.9090      0.00000
    110      12.2505      0.00000
    111      12.4952      0.00000
    112      12.6233      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9821      1.00000
      2     -16.2506      1.00000
      3      -8.1991      1.00000
      4      -7.1569      1.00000
      5      -7.1155      1.00000
      6      -6.1665      1.00000
      7      -5.9000      1.00000
      8      -5.8415      1.00000
      9      -5.5567      1.00000
     10      -5.4534      1.00000
     11      -5.3802      1.00000
     12      -5.2938      1.00000
     13      -5.2828      1.00000
     14      -5.1256      1.00000
     15      -5.0770      1.00000
     16      -4.7666      1.00000
     17      -4.7285      1.00000
     18      -4.5449      1.00000
     19      -4.4975      1.00000
     20      -4.4156      1.00000
     21      -4.3872      1.00000
     22      -4.1060      1.00000
     23      -3.9882      1.00000
     24      -3.9500      1.00000
     25      -3.9196      1.00000
     26      -3.8812      1.00000
     27      -3.7831      1.00000
     28      -3.6154      1.00000
     29      -3.4878      1.00000
     30      -3.4005      1.00000
     31      -3.2652      1.00000
     32      -3.1877      1.00000
     33      -3.1517      1.00000
     34      -3.0939      1.00000
     35      -3.0037      1.00000
     36      -2.8447      1.00000
     37      -2.8147      1.00000
     38      -2.7694      1.00000
     39      -2.7448      1.00000
     40      -2.7223      1.00000
     41      -2.6949      1.00000
     42      -2.5600      1.00000
     43      -2.4649      1.00000
     44      -2.3609      1.00000
     45      -2.2676      1.00000
     46      -1.9253      1.00000
     47      -1.8828      1.00000
     48      -1.8558      1.00000
     49      -1.7981      1.00000
     50      -1.7371      1.00000
     51      -1.6052      1.00000
     52      -1.5505      1.00000
     53      -1.4937      1.00000
     54      -1.4298      1.00000
     55      -1.4125      1.00000
     56      -1.3447      1.00000
     57      -1.2404      1.00000
     58      -1.0997      1.00000
     59      -1.0568      1.00000
     60      -0.6647      1.00000
     61      -0.6239      1.00000
     62      -0.6077      1.00000
     63      -0.5577      1.00000
     64      -0.4105      1.00000
     65      -0.2311      1.00000
     66      -0.0126      1.00000
     67       0.0640      1.00000
     68       0.1739      0.96468
     69       0.3092      0.02172
     70       0.3927      0.00001
     71       0.7052      0.00000
     72       1.7075      0.00000
     73       2.2716      0.00000
     74       2.3351      0.00000
     75       2.3501      0.00000
     76       3.1325      0.00000
     77       3.1722      0.00000
     78       4.2838      0.00000
     79       4.7878      0.00000
     80       4.9489      0.00000
     81       5.1160      0.00000
     82       5.8242      0.00000
     83       6.4102      0.00000
     84       6.8630      0.00000
     85       7.4368      0.00000
     86       7.5980      0.00000
     87       7.6839      0.00000
     88       7.7077      0.00000
     89       7.7249      0.00000
     90       7.9953      0.00000
     91       8.1510      0.00000
     92       8.2219      0.00000
     93       8.5054      0.00000
     94       8.8353      0.00000
     95       9.1831      0.00000
     96       9.5493      0.00000
     97       9.6421      0.00000
     98       9.6841      0.00000
     99       9.7699      0.00000
    100       9.9924      0.00000
    101      10.0940      0.00000
    102      10.3346      0.00000
    103      10.5480      0.00000
    104      10.7908      0.00000
    105      11.0038      0.00000
    106      11.2897      0.00000
    107      11.5096      0.00000
    108      11.7920      0.00000
    109      11.9458      0.00000
    110      12.2905      0.00000
    111      12.5714      0.00000
    112      12.6624      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9825      1.00000
      2     -16.2470      1.00000
      3      -8.2145      1.00000
      4      -7.1528      1.00000
      5      -7.1227      1.00000
      6      -6.1769      1.00000
      7      -5.8873      1.00000
      8      -5.8430      1.00000
      9      -5.6209      1.00000
     10      -5.4606      1.00000
     11      -5.3758      1.00000
     12      -5.2837      1.00000
     13      -5.2598      1.00000
     14      -5.1009      1.00000
     15      -5.0652      1.00000
     16      -4.7704      1.00000
     17      -4.7324      1.00000
     18      -4.5575      1.00000
     19      -4.5057      1.00000
     20      -4.4223      1.00000
     21      -4.3764      1.00000
     22      -4.0719      1.00000
     23      -4.0096      1.00000
     24      -3.9434      1.00000
     25      -3.9309      1.00000
     26      -3.8616      1.00000
     27      -3.7902      1.00000
     28      -3.5820      1.00000
     29      -3.4867      1.00000
     30      -3.3843      1.00000
     31      -3.2594      1.00000
     32      -3.1746      1.00000
     33      -3.1437      1.00000
     34      -3.0799      1.00000
     35      -2.9948      1.00000
     36      -2.8402      1.00000
     37      -2.8322      1.00000
     38      -2.8118      1.00000
     39      -2.7475      1.00000
     40      -2.7261      1.00000
     41      -2.7036      1.00000
     42      -2.5586      1.00000
     43      -2.4471      1.00000
     44      -2.3749      1.00000
     45      -2.2731      1.00000
     46      -2.0126      1.00000
     47      -1.8945      1.00000
     48      -1.8614      1.00000
     49      -1.8153      1.00000
     50      -1.6512      1.00000
     51      -1.5954      1.00000
     52      -1.5332      1.00000
     53      -1.5269      1.00000
     54      -1.4253      1.00000
     55      -1.3732      1.00000
     56      -1.3644      1.00000
     57      -1.2335      1.00000
     58      -1.1004      1.00000
     59      -1.0369      1.00000
     60      -0.6993      1.00000
     61      -0.6424      1.00000
     62      -0.5915      1.00000
     63      -0.5378      1.00000
     64      -0.3775      1.00000
     65      -0.2772      1.00000
     66       0.0103      1.00000
     67       0.0702      1.00000
     68       0.1912      0.90662
     69       0.3257      0.00650
     70       0.3851      0.00002
     71       0.6674      0.00000
     72       1.7446      0.00000
     73       2.2137      0.00000
     74       2.3147      0.00000
     75       2.3502      0.00000
     76       3.1120      0.00000
     77       3.1859      0.00000
     78       4.4192      0.00000
     79       4.6960      0.00000
     80       4.9516      0.00000
     81       5.1436      0.00000
     82       5.6916      0.00000
     83       6.3711      0.00000
     84       6.9676      0.00000
     85       7.4980      0.00000
     86       7.5430      0.00000
     87       7.6232      0.00000
     88       7.6702      0.00000
     89       7.7355      0.00000
     90       8.0707      0.00000
     91       8.1842      0.00000
     92       8.2206      0.00000
     93       8.5627      0.00000
     94       8.9464      0.00000
     95       9.1446      0.00000
     96       9.5324      0.00000
     97       9.6701      0.00000
     98       9.7955      0.00000
     99       9.8478      0.00000
    100      10.0214      0.00000
    101      10.0684      0.00000
    102      10.3666      0.00000
    103      10.5370      0.00000
    104      10.8223      0.00000
    105      11.0950      0.00000
    106      11.3156      0.00000
    107      11.5540      0.00000
    108      11.6537      0.00000
    109      11.7504      0.00000
    110      12.2552      0.00000
    111      12.5279      0.00000
    112      12.6212      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.041  -0.190  -0.003  -1.705  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.624   0.075  -0.070  -0.199  -0.003  -2.687  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.559   0.006   0.026   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.006   2.548   0.002   0.018   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.705  -0.003   0.030   0.026   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.687  -0.049   0.047   0.018   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.019   0.032   3.167   0.047  -0.014  -0.839   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.839  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.061   0.009   0.028   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.189   0.008   0.084  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.008   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.084   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.004   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.138        -0.059
    CHARGE:  cpu time      0.4034: real time      0.4035
    FORLOC:  cpu time      0.0142: real time      0.0142
    FORNL :  cpu time      1.9093: real time      1.9096
    STRESS:  cpu time      3.1134: real time      3.1138
    FORCOR:  cpu time      0.0453: real time      0.0453
    FORHAR:  cpu time      0.0090: real time      0.0090
    MIXING:  cpu time      0.0850: real time      0.0850
    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   289.56963   289.56963   289.56963
  Ewald   35325.41500 35317.39536-42106.87130   129.63864   105.40301    99.42078
  Hartree 37514.58753 37532.78465-36595.71147    77.37737    53.97235    47.44745
  E(xc)    -592.07186  -592.22457  -598.17678     0.18117     0.22179     0.21217
  Local  -75158.12365-75175.99519 76258.32359  -193.29276  -147.21582  -134.31177
  n-local    -3.42518    -2.01187    -3.79319     3.94809     1.38306     1.35788
  augment   629.30905   629.16618   672.96761    -2.49860    -1.30343    -1.50696
  Kinetic  1975.34561  1981.64249  2093.69697   -15.68645   -12.37567   -12.66489
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.39386   -19.67333    10.00507    -0.33254     0.08529    -0.04533
  in kB     -56.87595   -57.69556    29.34165    -0.97522     0.25013    -0.13294
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.362E-01 0.192E+04   -.138E+00 -.418E-01 -.192E+04   0.904E-02 0.190E-02 -.120E+01   0.545E-03 0.286E-03 0.102E-03
   -.673E-01 0.832E-01 0.192E+04   0.136E+00 -.831E-01 -.192E+04   -.558E-01 0.905E-03 -.109E+01   -.541E-03 0.544E-03 -.106E-03
   0.758E-01 -.892E-01 0.192E+04   -.371E-01 0.141E+00 -.192E+04   -.180E-01 -.382E-01 -.128E+01   0.228E-03 -.724E-03 0.512E-04
   -.784E-02 0.198E-01 0.192E+04   0.344E-01 -.180E-01 -.192E+04   -.384E-01 -.413E-02 -.207E+01   -.226E-03 -.990E-04 -.735E-03
   0.483E+00 0.248E+01 0.216E+03   -.491E+00 -.276E+01 -.216E+03   0.218E-01 0.243E+00 0.101E+01   0.456E-05 0.289E-03 -.228E-03
   0.490E+00 -.847E+00 0.216E+03   -.442E+00 0.827E+00 -.216E+03   -.609E-01 0.396E-01 0.105E+01   -.286E-04 -.673E-04 0.161E-03
   -.256E+01 -.400E+00 0.214E+03   0.287E+01 0.618E+00 -.214E+03   -.265E+00 -.254E+00 0.997E+00   -.247E-03 -.593E-04 0.198E-04
   0.340E+01 -.432E+00 0.216E+03   -.362E+01 0.573E+00 -.216E+03   0.156E+00 -.124E+00 0.995E+00   0.253E-03 -.588E-04 -.937E-04
   0.157E+02 0.128E+02 -.133E+04   -.157E+02 -.127E+02 0.134E+04   -.228E-01 -.436E-01 -.108E+01   0.132E-03 -.354E-02 0.204E-02
   -.133E+02 0.437E+01 -.145E+04   0.132E+02 -.447E+01 0.145E+04   0.732E-01 0.108E+00 0.356E+00   0.190E-03 -.104E-02 -.820E-05
   -.794E+01 -.180E+02 -.145E+04   0.789E+01 0.181E+02 0.145E+04   0.549E-01 -.151E+00 0.116E+01   0.113E-02 -.170E-02 -.738E-03
   0.584E+01 -.915E+00 -.146E+04   -.580E+01 0.904E+00 0.146E+04   -.391E-01 0.188E-01 0.774E+00   0.973E-04 -.153E-02 -.410E-04
   0.122E+03 0.148E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.672E+01   0.752E-03 0.410E-03 -.146E-02
   -.703E+02 -.163E+03 -.135E+04   0.526E+02 0.204E+03 0.136E+04   0.177E+02 -.412E+02 -.157E+02   0.788E-03 0.119E-02 0.148E-02
   -.874E+02 0.258E+02 -.218E+03   0.948E+02 -.290E+02 0.218E+03   -.743E+01 0.322E+01 -.241E+00   0.522E-04 0.303E-04 0.870E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.969E+01 0.230E+02   -.284E-13 -.533E-13 -.369E-12   0.336E+02 -.968E+01 -.230E+02   0.314E-02 -.607E-02 0.533E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004404     -0.003338     -1.024330
      4.15779      0.80017      8.00000         0.012634      0.001518     -0.939400
      2.77186      3.20067      8.00000         0.021030      0.013119     -1.058180
      5.54372      3.20067      8.00000        -0.012024     -0.002394     -1.479029
      5.54372      1.60033     10.26321         0.014520     -0.044695      1.184676
      2.77186      1.60033     10.26321        -0.013603      0.019831      1.008091
      6.92965      4.00083     10.26321         0.043879     -0.036124      1.179166
      4.15779      4.00083     10.26321        -0.058619      0.017490      1.118401
      8.26963      4.78479     12.75285        -0.000831      0.006530     -0.000171
      5.50095      4.77972     12.66037        -0.000776      0.006492      0.000338
      6.88262      2.38081     12.67727        -0.000234      0.006287      0.000681
      4.11558      2.38354     12.66553        -0.000295      0.005818      0.000428
      8.24944      4.69411     14.77479        -0.003007      0.004745      0.000515
      0.71560      0.90831     15.38832        -0.002041      0.003999      0.002951
      1.61541      0.50201     15.40792         0.003772      0.000722      0.005863
 -----------------------------------------------------------------------------------
    total drift:                               -0.000862      0.000166     -0.000270


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73763497 eV

  energy  without entropy=      -84.71351639  energy(sigma->0) =      -84.72557568
 d Force = 0.2794966E-04[ 0.264E-04, 0.295E-04]  d Energy = 0.2803335E-04-0.837E-07
 d Force =-0.4974340E-01[-0.497E-01,-0.498E-01]  d Ewald  =-0.4974340E-01-0.607E-08
 


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


    POTLOK:  cpu time      2.2726: real time      2.2731


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.261E-05   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  23.3653
 eigenvalue spectrum of G is 35.6874 35.6874  9.4577 15.3395 20.6544


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2768: real time      0.2770
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2897: real time      0.2898
     LOOP+:  cpu time     37.7844: real time     37.8024


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0894: real time      0.0894
    SETDIJ:  cpu time      2.1483: real time      2.1494
     EDDAV:  cpu time      1.3195: real time      1.3197
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2767: real time      0.2768
    MIXING:  cpu time      0.0653: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time      3.8998: real time      3.9013

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.7745832E-05  (-0.1137622E-03)
 number of electron     133.0000009 magnetization       1.1182142
 augmentation part       38.4825849 magnetization       0.5774291

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008938 electrons x Angstroem
 Tr[quadrupol]      -642.582707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58789E-03    rms(broyden)= 0.58457E-03
  rms(prec ) = 0.60120E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77527242
  Ewald energy   TEWEN  =     28535.65940460
  -Hartree energ DENC   =    -38451.36241556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71237501
  PAW double counting   =     11454.98839530   -11150.46743972
  entropy T*S    EENTRO =        -0.02411331
  eigenvalues    EBANDS =      -484.59506527
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73762717 eV

  energy without entropy =      -84.71351386  energy(sigma->0) =      -84.72557052


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




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


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      2.1695: real time      2.1701
     EDDAV:  cpu time      1.3343: real time      1.3346
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2659: real time      0.2660
    MIXING:  cpu time      0.0660: real time      0.0660
    --------------------------------------------
      LOOP:  cpu time      3.9365: real time      3.9377

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1368215E-05  (-0.1612187E-05)
 number of electron     133.0000009 magnetization       1.1182242
 augmentation part       38.4825211 magnetization       0.5773582

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008956 electrons x Angstroem
 Tr[quadrupol]      -642.582735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.206069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38611E-03    rms(broyden)= 0.38565E-03
  rms(prec ) = 0.41158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  0.7860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77568905
  Ewald energy   TEWEN  =     28535.65940460
  -Hartree energ DENC   =    -38451.35839621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71212450
  PAW double counting   =     11454.95493965   -11150.43386039
  entropy T*S    EENTRO =        -0.02411713
  eigenvalues    EBANDS =      -484.59937196
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73762854 eV

  energy without entropy =      -84.71351141  energy(sigma->0) =      -84.72556998


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.1483: real time      2.1489
     EDDAV:  cpu time      1.3098: real time      1.3101
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2643: real time      0.2645
    MIXING:  cpu time      0.0670: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time      3.8904: real time      3.8915

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1174631E-06  (-0.7813971E-07)
 number of electron     133.0000009 magnetization       1.1182204
 augmentation part       38.4825853 magnetization       0.5774501

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008871 electrons x Angstroem
 Tr[quadrupol]      -642.582550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34304E-03    rms(broyden)= 0.34298E-03
  rms(prec ) = 0.41655E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7306
  1.0525  0.4088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77374326
  Ewald energy   TEWEN  =     28535.65940460
  -Hartree energ DENC   =    -38451.35497620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71216070
  PAW double counting   =     11454.93246265   -11150.41140377
  entropy T*S    EENTRO =        -0.02410704
  eigenvalues    EBANDS =      -484.60087198
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73762843 eV

  energy without entropy =      -84.71352139  energy(sigma->0) =      -84.72557491


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0979: real time      0.0979
    SETDIJ:  cpu time      2.1392: real time      2.1397
     EDDAV:  cpu time      1.1098: real time      1.1100
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2959: real time      0.2960
    MIXING:  cpu time      0.0679: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time      3.7113: real time      3.7122

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1189546E-06  (-0.1519253E-06)
 number of electron     133.0000009 magnetization       1.1182225
 augmentation part       38.4825919 magnetization       0.5773692

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009007 electrons x Angstroem
 Tr[quadrupol]      -642.582593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35064E-03    rms(broyden)= 0.35062E-03
  rms(prec ) = 0.47858E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  1.5324  0.6897  0.2117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77687166
  Ewald energy   TEWEN  =     28535.65940460
  -Hartree energ DENC   =    -38451.35222894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71210771
  PAW double counting   =     11454.92418220   -11150.40306395
  entropy T*S    EENTRO =        -0.02412138
  eigenvalues    EBANDS =      -484.60673979
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73762854 eV

  energy without entropy =      -84.71350716  energy(sigma->0) =      -84.72556785


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.1525: real time      2.1531
     EDDAV:  cpu time      1.2239: real time      1.2242
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2787: real time      0.2788
    MIXING:  cpu time      0.0688: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time      3.8371: real time      3.8382

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.9305222E-07  (-0.1100273E-06)
 number of electron     133.0000009 magnetization       1.1182294
 augmentation part       38.4825673 magnetization       0.5773721

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008907 electrons x Angstroem
 Tr[quadrupol]      -642.582604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20087E-03    rms(broyden)= 0.20087E-03
  rms(prec ) = 0.23160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8945
  2.1846  0.8228  0.3835  0.1870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77456169
  Ewald energy   TEWEN  =     28535.65940460
  -Hartree energ DENC   =    -38451.35389527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71207600
  PAW double counting   =     11454.91393420   -11150.39270754
  entropy T*S    EENTRO =        -0.02411578
  eigenvalues    EBANDS =      -484.60284571
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73762845 eV

  energy without entropy =      -84.71351267  energy(sigma->0) =      -84.72557056


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




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


    POTLOK:  cpu time      0.1009: real time      0.1009
    SETDIJ:  cpu time      2.1625: real time      2.1628
     EDDAV:  cpu time      1.0236: real time      1.0239
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2876: real time      3.2882

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1425360E-07  (-0.2098203E-07)
 number of electron     133.0000009 magnetization       1.1182294
 augmentation part       38.4825673 magnetization       0.5773721

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008933 electrons x Angstroem
 Tr[quadrupol]      -642.582562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205543 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77516371
  Ewald energy   TEWEN  =     28535.65940460
  -Hartree energ DENC   =    -38451.35204050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71208448
  PAW double counting   =     11454.90675844   -11150.38550435
  entropy T*S    EENTRO =        -0.02411303
  eigenvalues    EBANDS =      -484.60534117
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73762847 eV

  energy without entropy =      -84.71351543  energy(sigma->0) =      -84.72557195


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




 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 -73.5509       2 -73.5695       3 -73.5725       4 -73.5829       5 -73.9438
       6 -73.7820       7 -73.9325       8 -73.9463       9 -74.4387      10 -73.4769
      11 -73.5033      12 -73.4445      13 -76.5470      14 -76.9630      15 -39.8243
 
 
 
 E-fermi :   0.2378     XC(G=0):  -5.8535     alpha+bet : -5.8267

 val. band max:        0.2375910148   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2479202632   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0103292484
 Fermi energy:         0.2377768778

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9893      1.00000
      2     -16.2528      1.00000
      3      -9.0163      1.00000
      4      -8.2021      1.00000
      5      -7.3806      1.00000
      6      -6.8982      1.00000
      7      -6.4438      1.00000
      8      -6.4038      1.00000
      9      -6.3970      1.00000
     10      -6.2375      1.00000
     11      -6.1758      1.00000
     12      -6.1712      1.00000
     13      -6.0261      1.00000
     14      -5.7698      1.00000
     15      -5.7406      1.00000
     16      -5.7207      1.00000
     17      -5.6731      1.00000
     18      -5.5564      1.00000
     19      -5.5211      1.00000
     20      -5.3674      1.00000
     21      -4.2187      1.00000
     22      -4.0004      1.00000
     23      -3.9651      1.00000
     24      -3.7995      1.00000
     25      -3.7803      1.00000
     26      -3.7434      1.00000
     27      -3.5917      1.00000
     28      -3.4612      1.00000
     29      -3.4587      1.00000
     30      -3.1501      1.00000
     31      -3.1378      1.00000
     32      -3.0314      1.00000
     33      -3.0266      1.00000
     34      -2.9482      1.00000
     35      -2.7292      1.00000
     36      -2.7051      1.00000
     37      -2.6638      1.00000
     38      -2.5169      1.00000
     39      -2.2202      1.00000
     40      -2.0919      1.00000
     41      -1.9852      1.00000
     42      -1.4972      1.00000
     43      -1.3417      1.00000
     44      -1.2558      1.00000
     45      -1.2468      1.00000
     46      -1.2081      1.00000
     47      -1.1965      1.00000
     48      -1.1714      1.00000
     49      -1.0095      1.00000
     50      -0.8511      1.00000
     51      -0.6129      1.00000
     52      -0.5397      1.00000
     53      -0.3895      1.00000
     54      -0.2037      1.00000
     55      -0.1755      1.00000
     56      -0.0926      1.00000
     57      -0.0308      1.00000
     58      -0.0197      1.00000
     59       0.0400      1.00000
     60       0.0766      1.00000
     61       0.2161      0.73050
     62       0.2376      0.50210
     63       0.2479      0.38710
     64       0.4138      0.00000
     65       0.4225      0.00000
     66       0.5062      0.00000
     67       0.5628      0.00000
     68       0.5650      0.00000
     69       0.5681      0.00000
     70       0.6292      0.00000
     71       1.1576      0.00000
     72       1.2367      0.00000
     73       1.3608      0.00000
     74       1.6537      0.00000
     75       2.7395      0.00000
     76       2.8902      0.00000
     77       2.9330      0.00000
     78       2.9666      0.00000
     79       2.9754      0.00000
     80       3.0123      0.00000
     81       4.5496      0.00000
     82       5.4562      0.00000
     83       5.8475      0.00000
     84       5.9784      0.00000
     85       6.0578      0.00000
     86       6.1388      0.00000
     87       6.2314      0.00000
     88       6.3013      0.00000
     89       6.4894      0.00000
     90       6.5932      0.00000
     91       6.9868      0.00000
     92       7.0689      0.00000
     93       7.8350      0.00000
     94       7.9825      0.00000
     95       8.6902      0.00000
     96       9.3526      0.00000
     97       9.6817      0.00000
     98       9.9691      0.00000
     99      10.0955      0.00000
    100      10.5232      0.00000
    101      10.7922      0.00000
    102      10.8974      0.00000
    103      11.0412      0.00000
    104      11.2447      0.00000
    105      11.3063      0.00000
    106      11.3160      0.00000
    107      11.3859      0.00000
    108      11.7040      0.00000
    109      11.8053      0.00000
    110      11.9764      0.00000
    111      12.1652      0.00000
    112      12.2290      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9884      1.00000
      2     -16.2555      1.00000
      3      -8.2265      1.00000
      4      -7.1893      1.00000
      5      -7.1383      1.00000
      6      -6.2262      1.00000
      7      -5.9161      1.00000
      8      -5.8094      1.00000
      9      -5.6667      1.00000
     10      -5.5317      1.00000
     11      -5.4475      1.00000
     12      -5.3329      1.00000
     13      -5.2969      1.00000
     14      -5.1574      1.00000
     15      -5.1014      1.00000
     16      -4.8556      1.00000
     17      -4.8318      1.00000
     18      -4.6145      1.00000
     19      -4.5418      1.00000
     20      -4.4435      1.00000
     21      -4.4162      1.00000
     22      -4.1064      1.00000
     23      -4.0729      1.00000
     24      -4.0101      1.00000
     25      -3.9735      1.00000
     26      -3.8948      1.00000
     27      -3.8492      1.00000
     28      -3.6170      1.00000
     29      -3.5368      1.00000
     30      -3.4152      1.00000
     31      -3.2754      1.00000
     32      -3.2070      1.00000
     33      -3.1739      1.00000
     34      -3.1145      1.00000
     35      -3.0218      1.00000
     36      -2.9404      1.00000
     37      -2.8813      1.00000
     38      -2.8486      1.00000
     39      -2.7794      1.00000
     40      -2.7471      1.00000
     41      -2.7205      1.00000
     42      -2.6161      1.00000
     43      -2.4859      1.00000
     44      -2.4354      1.00000
     45      -2.3587      1.00000
     46      -2.0662      1.00000
     47      -1.9899      1.00000
     48      -1.9778      1.00000
     49      -1.8973      1.00000
     50      -1.7033      1.00000
     51      -1.6722      1.00000
     52      -1.5728      1.00000
     53      -1.5616      1.00000
     54      -1.4600      1.00000
     55      -1.4147      1.00000
     56      -1.2951      1.00000
     57      -1.2766      1.00000
     58      -1.1498      1.00000
     59      -0.9776      1.00000
     60      -0.8404      1.00000
     61      -0.7374      1.00000
     62      -0.6600      1.00000
     63      -0.5991      1.00000
     64      -0.4254      1.00000
     65      -0.3057      1.00000
     66      -0.0456      1.00000
     67      -0.0142      1.00000
     68       0.1293      0.99892
     69       0.2154      0.73657
     70       0.2882      0.07686
     71       0.6758      0.00000
     72       1.6269      0.00000
     73       2.1792      0.00000
     74       2.2457      0.00000
     75       2.2830      0.00000
     76       3.0613      0.00000
     77       3.1464      0.00000
     78       4.4697      0.00000
     79       4.8155      0.00000
     80       4.9811      0.00000
     81       5.0258      0.00000
     82       5.7623      0.00000
     83       6.2778      0.00000
     84       7.0393      0.00000
     85       7.4128      0.00000
     86       7.5657      0.00000
     87       7.6283      0.00000
     88       7.6435      0.00000
     89       7.7068      0.00000
     90       8.1057      0.00000
     91       8.1592      0.00000
     92       8.1800      0.00000
     93       8.3449      0.00000
     94       8.8758      0.00000
     95       9.0841      0.00000
     96       9.5805      0.00000
     97       9.6420      0.00000
     98       9.6784      0.00000
     99       9.7641      0.00000
    100       9.9957      0.00000
    101      10.1058      0.00000
    102      10.1708      0.00000
    103      10.5544      0.00000
    104      10.7620      0.00000
    105      10.9342      0.00000
    106      11.1601      0.00000
    107      11.6252      0.00000
    108      11.6628      0.00000
    109      11.8984      0.00000
    110      12.2342      0.00000
    111      12.4783      0.00000
    112      12.6123      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9878      1.00000
      2     -16.2618      1.00000
      3      -8.2040      1.00000
      4      -7.1757      1.00000
      5      -7.1370      1.00000
      6      -6.1770      1.00000
      7      -5.9202      1.00000
      8      -5.8587      1.00000
      9      -5.5849      1.00000
     10      -5.4953      1.00000
     11      -5.4397      1.00000
     12      -5.3288      1.00000
     13      -5.3273      1.00000
     14      -5.1678      1.00000
     15      -5.1221      1.00000
     16      -4.8538      1.00000
     17      -4.8330      1.00000
     18      -4.5986      1.00000
     19      -4.5431      1.00000
     20      -4.4515      1.00000
     21      -4.4253      1.00000
     22      -4.1319      1.00000
     23      -4.0521      1.00000
     24      -4.0197      1.00000
     25      -3.9629      1.00000
     26      -3.9426      1.00000
     27      -3.8502      1.00000
     28      -3.6588      1.00000
     29      -3.5342      1.00000
     30      -3.4465      1.00000
     31      -3.2900      1.00000
     32      -3.2212      1.00000
     33      -3.2018      1.00000
     34      -3.1461      1.00000
     35      -3.0327      1.00000
     36      -2.8870      1.00000
     37      -2.8502      1.00000
     38      -2.8042      1.00000
     39      -2.7781      1.00000
     40      -2.7530      1.00000
     41      -2.7295      1.00000
     42      -2.6025      1.00000
     43      -2.5073      1.00000
     44      -2.4265      1.00000
     45      -2.3426      1.00000
     46      -2.0096      1.00000
     47      -1.9899      1.00000
     48      -1.9328      1.00000
     49      -1.8297      1.00000
     50      -1.7757      1.00000
     51      -1.6580      1.00000
     52      -1.5735      1.00000
     53      -1.5533      1.00000
     54      -1.4690      1.00000
     55      -1.4472      1.00000
     56      -1.3940      1.00000
     57      -1.2890      1.00000
     58      -1.1550      1.00000
     59      -1.1143      1.00000
     60      -0.7211      1.00000
     61      -0.7085      1.00000
     62      -0.6571      1.00000
     63      -0.6061      1.00000
     64      -0.4657      1.00000
     65      -0.2910      1.00000
     66      -0.0597      1.00000
     67       0.0018      1.00000
     68       0.1072      0.99989
     69       0.1886      0.91803
     70       0.3089      0.02213
     71       0.6459      0.00000
     72       1.6578      0.00000
     73       2.2166      0.00000
     74       2.2675      0.00000
     75       2.2929      0.00000
     76       3.1037      0.00000
     77       3.1445      0.00000
     78       4.2689      0.00000
     79       4.7619      0.00000
     80       4.9133      0.00000
     81       5.0851      0.00000
     82       5.7981      0.00000
     83       6.3992      0.00000
     84       6.8569      0.00000
     85       7.4284      0.00000
     86       7.5909      0.00000
     87       7.6497      0.00000
     88       7.6890      0.00000
     89       7.7014      0.00000
     90       7.9847      0.00000
     91       8.1288      0.00000
     92       8.2028      0.00000
     93       8.4827      0.00000
     94       8.8094      0.00000
     95       9.1688      0.00000
     96       9.5390      0.00000
     97       9.6267      0.00000
     98       9.6695      0.00000
     99       9.7538      0.00000
    100       9.9855      0.00000
    101      10.0817      0.00000
    102      10.3281      0.00000
    103      10.5419      0.00000
    104      10.7773      0.00000
    105      10.9973      0.00000
    106      11.2821      0.00000
    107      11.4982      0.00000
    108      11.7799      0.00000
    109      11.9337      0.00000
    110      12.2741      0.00000
    111      12.5619      0.00000
    112      12.6511      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9882      1.00000
      2     -16.2582      1.00000
      3      -8.2193      1.00000
      4      -7.1731      1.00000
      5      -7.1440      1.00000
      6      -6.1871      1.00000
      7      -5.9036      1.00000
      8      -5.8683      1.00000
      9      -5.6442      1.00000
     10      -5.5154      1.00000
     11      -5.4270      1.00000
     12      -5.3286      1.00000
     13      -5.2962      1.00000
     14      -5.1458      1.00000
     15      -5.1078      1.00000
     16      -4.8551      1.00000
     17      -4.8315      1.00000
     18      -4.6160      1.00000
     19      -4.5464      1.00000
     20      -4.4556      1.00000
     21      -4.4136      1.00000
     22      -4.1018      1.00000
     23      -4.0791      1.00000
     24      -4.0161      1.00000
     25      -3.9721      1.00000
     26      -3.9200      1.00000
     27      -3.8549      1.00000
     28      -3.6228      1.00000
     29      -3.5388      1.00000
     30      -3.4290      1.00000
     31      -3.2881      1.00000
     32      -3.2094      1.00000
     33      -3.1852      1.00000
     34      -3.1328      1.00000
     35      -3.0213      1.00000
     36      -2.8816      1.00000
     37      -2.8661      1.00000
     38      -2.8418      1.00000
     39      -2.7846      1.00000
     40      -2.7613      1.00000
     41      -2.7366      1.00000
     42      -2.6036      1.00000
     43      -2.4903      1.00000
     44      -2.4425      1.00000
     45      -2.3478      1.00000
     46      -2.0652      1.00000
     47      -1.9883      1.00000
     48      -1.9733      1.00000
     49      -1.8488      1.00000
     50      -1.6963      1.00000
     51      -1.6392      1.00000
     52      -1.5898      1.00000
     53      -1.5595      1.00000
     54      -1.4600      1.00000
     55      -1.4251      1.00000
     56      -1.3984      1.00000
     57      -1.2834      1.00000
     58      -1.1571      1.00000
     59      -1.0929      1.00000
     60      -0.7570      1.00000
     61      -0.7031      1.00000
     62      -0.6475      1.00000
     63      -0.5956      1.00000
     64      -0.4387      1.00000
     65      -0.3380      1.00000
     66      -0.0406      1.00000
     67       0.0118      1.00000
     68       0.1236      0.99938
     69       0.2067      0.81005
     70       0.2943      0.05487
     71       0.6151      0.00000
     72       1.6943      0.00000
     73       2.1716      0.00000
     74       2.2339      0.00000
     75       2.2889      0.00000
     76       3.0859      0.00000
     77       3.1548      0.00000
     78       4.4005      0.00000
     79       4.6698      0.00000
     80       4.9225      0.00000
     81       5.1162      0.00000
     82       5.6590      0.00000
     83       6.3586      0.00000
     84       6.9612      0.00000
     85       7.4900      0.00000
     86       7.5348      0.00000
     87       7.5886      0.00000
     88       7.6428      0.00000
     89       7.7227      0.00000
     90       8.0603      0.00000
     91       8.1647      0.00000
     92       8.1976      0.00000
     93       8.5393      0.00000
     94       8.9200      0.00000
     95       9.1353      0.00000
     96       9.5179      0.00000
     97       9.6529      0.00000
     98       9.7824      0.00000
     99       9.8357      0.00000
    100      10.0058      0.00000
    101      10.0613      0.00000
    102      10.3639      0.00000
    103      10.5282      0.00000
    104      10.8095      0.00000
    105      11.0877      0.00000
    106      11.3085      0.00000
    107      11.5449      0.00000
    108      11.6419      0.00000
    109      11.7388      0.00000
    110      12.2381      0.00000
    111      12.5120      0.00000
    112      12.6108      0.00000
 Fermi energy:         0.2377768778

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9825      1.00000
      2     -16.2415      1.00000
      3      -9.0011      1.00000
      4      -8.1961      1.00000
      5      -7.3733      1.00000
      6      -6.8529      1.00000
      7      -6.3758      1.00000
      8      -6.3223      1.00000
      9      -6.3104      1.00000
     10      -6.2070      1.00000
     11      -6.1440      1.00000
     12      -6.1384      1.00000
     13      -6.0046      1.00000
     14      -5.7484      1.00000
     15      -5.7220      1.00000
     16      -5.6890      1.00000
     17      -5.6541      1.00000
     18      -5.4998      1.00000
     19      -5.4660      1.00000
     20      -5.3319      1.00000
     21      -4.2012      1.00000
     22      -3.9775      1.00000
     23      -3.9429      1.00000
     24      -3.7368      1.00000
     25      -3.7197      1.00000
     26      -3.6781      1.00000
     27      -3.5058      1.00000
     28      -3.3440      1.00000
     29      -3.3395      1.00000
     30      -3.1037      1.00000
     31      -3.0863      1.00000
     32      -3.0016      1.00000
     33      -2.9980      1.00000
     34      -2.9069      1.00000
     35      -2.6663      1.00000
     36      -2.6360      1.00000
     37      -2.6118      1.00000
     38      -2.4861      1.00000
     39      -2.1915      1.00000
     40      -2.0672      1.00000
     41      -1.9566      1.00000
     42      -1.4625      1.00000
     43      -1.2654      1.00000
     44      -1.2102      1.00000
     45      -1.1814      1.00000
     46      -1.1560      1.00000
     47      -1.1396      1.00000
     48      -1.1257      1.00000
     49      -0.9360      1.00000
     50      -0.8119      1.00000
     51      -0.5799      1.00000
     52      -0.5143      1.00000
     53      -0.3513      1.00000
     54      -0.1353      1.00000
     55      -0.1113      1.00000
     56      -0.0408      1.00000
     57       0.0174      1.00000
     58       0.0286      1.00000
     59       0.1012      0.99994
     60       0.1414      0.99680
     61       0.3639      0.00018
     62       0.3703      0.00009
     63       0.3805      0.00003
     64       0.4542      0.00000
     65       0.4577      0.00000
     66       0.5575      0.00000
     67       0.6027      0.00000
     68       0.6414      0.00000
     69       0.6478      0.00000
     70       0.6559      0.00000
     71       1.1736      0.00000
     72       1.2432      0.00000
     73       1.3694      0.00000
     74       1.6691      0.00000
     75       2.7754      0.00000
     76       2.9414      0.00000
     77       2.9738      0.00000
     78       2.9975      0.00000
     79       3.0131      0.00000
     80       3.0632      0.00000
     81       4.5554      0.00000
     82       5.4627      0.00000
     83       5.8519      0.00000
     84       5.9966      0.00000
     85       6.0870      0.00000
     86       6.1972      0.00000
     87       6.2626      0.00000
     88       6.3269      0.00000
     89       6.5065      0.00000
     90       6.6396      0.00000
     91       7.0284      0.00000
     92       7.1174      0.00000
     93       7.8554      0.00000
     94       7.9978      0.00000
     95       8.7114      0.00000
     96       9.3626      0.00000
     97       9.6940      0.00000
     98       9.9801      0.00000
     99      10.1135      0.00000
    100      10.5334      0.00000
    101      10.8085      0.00000
    102      10.9112      0.00000
    103      11.0527      0.00000
    104      11.2574      0.00000
    105      11.3143      0.00000
    106      11.3220      0.00000
    107      11.3930      0.00000
    108      11.7110      0.00000
    109      11.8103      0.00000
    110      11.9794      0.00000
    111      12.1722      0.00000
    112      12.2300      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9816      1.00000
      2     -16.2442      1.00000
      3      -8.2211      1.00000
      4      -7.1697      1.00000
      5      -7.1167      1.00000
      6      -6.2157      1.00000
      7      -5.8974      1.00000
      8      -5.7882      1.00000
      9      -5.6426      1.00000
     10      -5.4797      1.00000
     11      -5.3933      1.00000
     12      -5.2885      1.00000
     13      -5.2598      1.00000
     14      -5.1115      1.00000
     15      -5.0583      1.00000
     16      -4.7700      1.00000
     17      -4.7331      1.00000
     18      -4.5565      1.00000
     19      -4.4996      1.00000
     20      -4.4105      1.00000
     21      -4.3788      1.00000
     22      -4.0759      1.00000
     23      -4.0018      1.00000
     24      -3.9472      1.00000
     25      -3.9212      1.00000
     26      -3.8386      1.00000
     27      -3.7855      1.00000
     28      -3.5722      1.00000
     29      -3.4831      1.00000
     30      -3.3860      1.00000
     31      -3.2376      1.00000
     32      -3.1584      1.00000
     33      -3.1474      1.00000
     34      -3.0709      1.00000
     35      -2.9956      1.00000
     36      -2.9008      1.00000
     37      -2.8408      1.00000
     38      -2.8174      1.00000
     39      -2.7423      1.00000
     40      -2.7109      1.00000
     41      -2.6924      1.00000
     42      -2.5684      1.00000
     43      -2.4403      1.00000
     44      -2.3675      1.00000
     45      -2.2817      1.00000
     46      -2.0160      1.00000
     47      -1.8973      1.00000
     48      -1.8734      1.00000
     49      -1.8492      1.00000
     50      -1.6565      1.00000
     51      -1.6383      1.00000
     52      -1.5451      1.00000
     53      -1.5001      1.00000
     54      -1.4247      1.00000
     55      -1.3607      1.00000
     56      -1.2520      1.00000
     57      -1.2368      1.00000
     58      -1.0917      1.00000
     59      -0.9152      1.00000
     60      -0.7925      1.00000
     61      -0.6773      1.00000
     62      -0.6134      1.00000
     63      -0.5169      1.00000
     64      -0.3728      1.00000
     65      -0.2495      1.00000
     66       0.0072      1.00000
     67       0.0444      1.00000
     68       0.1989      0.86437
     69       0.3362      0.00269
     70       0.3785      0.00003
     71       0.7231      0.00000
     72       1.6763      0.00000
     73       2.2320      0.00000
     74       2.3169      0.00000
     75       2.3444      0.00000
     76       3.0827      0.00000
     77       3.1824      0.00000
     78       4.4901      0.00000
     79       4.8374      0.00000
     80       5.0158      0.00000
     81       5.0543      0.00000
     82       5.7920      0.00000
     83       6.2860      0.00000
     84       7.0447      0.00000
     85       7.4185      0.00000
     86       7.6006      0.00000
     87       7.6463      0.00000
     88       7.6594      0.00000
     89       7.7207      0.00000
     90       8.1172      0.00000
     91       8.1761      0.00000
     92       8.1918      0.00000
     93       8.3670      0.00000
     94       8.9026      0.00000
     95       9.0976      0.00000
     96       9.5897      0.00000
     97       9.6538      0.00000
     98       9.6895      0.00000
     99       9.7818      0.00000
    100      10.0047      0.00000
    101      10.1130      0.00000
    102      10.1802      0.00000
    103      10.5635      0.00000
    104      10.7735      0.00000
    105      10.9365      0.00000
    106      11.1624      0.00000
    107      11.6357      0.00000
    108      11.6712      0.00000
    109      11.9072      0.00000
    110      12.2490      0.00000
    111      12.4945      0.00000
    112      12.6210      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9810      1.00000
      2     -16.2505      1.00000
      3      -8.1985      1.00000
      4      -7.1569      1.00000
      5      -7.1155      1.00000
      6      -6.1660      1.00000
      7      -5.9000      1.00000
      8      -5.8414      1.00000
      9      -5.5565      1.00000
     10      -5.4534      1.00000
     11      -5.3802      1.00000
     12      -5.2938      1.00000
     13      -5.2828      1.00000
     14      -5.1257      1.00000
     15      -5.0770      1.00000
     16      -4.7666      1.00000
     17      -4.7285      1.00000
     18      -4.5449      1.00000
     19      -4.4975      1.00000
     20      -4.4156      1.00000
     21      -4.3873      1.00000
     22      -4.1060      1.00000
     23      -3.9882      1.00000
     24      -3.9500      1.00000
     25      -3.9196      1.00000
     26      -3.8812      1.00000
     27      -3.7831      1.00000
     28      -3.6154      1.00000
     29      -3.4878      1.00000
     30      -3.4006      1.00000
     31      -3.2651      1.00000
     32      -3.1878      1.00000
     33      -3.1518      1.00000
     34      -3.0939      1.00000
     35      -3.0038      1.00000
     36      -2.8447      1.00000
     37      -2.8148      1.00000
     38      -2.7694      1.00000
     39      -2.7448      1.00000
     40      -2.7223      1.00000
     41      -2.6949      1.00000
     42      -2.5601      1.00000
     43      -2.4650      1.00000
     44      -2.3609      1.00000
     45      -2.2677      1.00000
     46      -1.9254      1.00000
     47      -1.8829      1.00000
     48      -1.8559      1.00000
     49      -1.7982      1.00000
     50      -1.7372      1.00000
     51      -1.6052      1.00000
     52      -1.5505      1.00000
     53      -1.4938      1.00000
     54      -1.4298      1.00000
     55      -1.4126      1.00000
     56      -1.3447      1.00000
     57      -1.2404      1.00000
     58      -1.0998      1.00000
     59      -1.0567      1.00000
     60      -0.6647      1.00000
     61      -0.6239      1.00000
     62      -0.6078      1.00000
     63      -0.5577      1.00000
     64      -0.4105      1.00000
     65      -0.2312      1.00000
     66      -0.0127      1.00000
     67       0.0640      1.00000
     68       0.1739      0.96470
     69       0.3092      0.02173
     70       0.3927      0.00001
     71       0.7051      0.00000
     72       1.7073      0.00000
     73       2.2716      0.00000
     74       2.3350      0.00000
     75       2.3500      0.00000
     76       3.1324      0.00000
     77       3.1722      0.00000
     78       4.2833      0.00000
     79       4.7876      0.00000
     80       4.9488      0.00000
     81       5.1158      0.00000
     82       5.8241      0.00000
     83       6.4101      0.00000
     84       6.8630      0.00000
     85       7.4346      0.00000
     86       7.5970      0.00000
     87       7.6835      0.00000
     88       7.7069      0.00000
     89       7.7249      0.00000
     90       7.9902      0.00000
     91       8.1507      0.00000
     92       8.2215      0.00000
     93       8.5044      0.00000
     94       8.8344      0.00000
     95       9.1802      0.00000
     96       9.5470      0.00000
     97       9.6403      0.00000
     98       9.6838      0.00000
     99       9.7689      0.00000
    100       9.9918      0.00000
    101      10.0935      0.00000
    102      10.3337      0.00000
    103      10.5488      0.00000
    104      10.7893      0.00000
    105      11.0009      0.00000
    106      11.2836      0.00000
    107      11.5063      0.00000
    108      11.7912      0.00000
    109      11.9452      0.00000
    110      12.2892      0.00000
    111      12.5700      0.00000
    112      12.6608      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9814      1.00000
      2     -16.2469      1.00000
      3      -8.2139      1.00000
      4      -7.1528      1.00000
      5      -7.1227      1.00000
      6      -6.1764      1.00000
      7      -5.8873      1.00000
      8      -5.8431      1.00000
      9      -5.6208      1.00000
     10      -5.4607      1.00000
     11      -5.3759      1.00000
     12      -5.2838      1.00000
     13      -5.2598      1.00000
     14      -5.1009      1.00000
     15      -5.0651      1.00000
     16      -4.7705      1.00000
     17      -4.7325      1.00000
     18      -4.5575      1.00000
     19      -4.5057      1.00000
     20      -4.4222      1.00000
     21      -4.3764      1.00000
     22      -4.0719      1.00000
     23      -4.0097      1.00000
     24      -3.9435      1.00000
     25      -3.9309      1.00000
     26      -3.8616      1.00000
     27      -3.7902      1.00000
     28      -3.5820      1.00000
     29      -3.4867      1.00000
     30      -3.3843      1.00000
     31      -3.2594      1.00000
     32      -3.1746      1.00000
     33      -3.1437      1.00000
     34      -3.0799      1.00000
     35      -2.9949      1.00000
     36      -2.8402      1.00000
     37      -2.8323      1.00000
     38      -2.8118      1.00000
     39      -2.7476      1.00000
     40      -2.7261      1.00000
     41      -2.7037      1.00000
     42      -2.5587      1.00000
     43      -2.4471      1.00000
     44      -2.3749      1.00000
     45      -2.2732      1.00000
     46      -2.0128      1.00000
     47      -1.8945      1.00000
     48      -1.8615      1.00000
     49      -1.8153      1.00000
     50      -1.6512      1.00000
     51      -1.5954      1.00000
     52      -1.5332      1.00000
     53      -1.5270      1.00000
     54      -1.4253      1.00000
     55      -1.3733      1.00000
     56      -1.3644      1.00000
     57      -1.2335      1.00000
     58      -1.1005      1.00000
     59      -1.0369      1.00000
     60      -0.6993      1.00000
     61      -0.6425      1.00000
     62      -0.5916      1.00000
     63      -0.5378      1.00000
     64      -0.3776      1.00000
     65      -0.2773      1.00000
     66       0.0103      1.00000
     67       0.0702      1.00000
     68       0.1911      0.90652
     69       0.3256      0.00649
     70       0.3851      0.00002
     71       0.6672      0.00000
     72       1.7445      0.00000
     73       2.2136      0.00000
     74       2.3146      0.00000
     75       2.3501      0.00000
     76       3.1119      0.00000
     77       3.1858      0.00000
     78       4.4186      0.00000
     79       4.6958      0.00000
     80       4.9514      0.00000
     81       5.1434      0.00000
     82       5.6915      0.00000
     83       6.3712      0.00000
     84       6.9672      0.00000
     85       7.4977      0.00000
     86       7.5409      0.00000
     87       7.6231      0.00000
     88       7.6692      0.00000
     89       7.7337      0.00000
     90       8.0657      0.00000
     91       8.1839      0.00000
     92       8.2206      0.00000
     93       8.5626      0.00000
     94       8.9452      0.00000
     95       9.1407      0.00000
     96       9.5324      0.00000
     97       9.6698      0.00000
     98       9.7923      0.00000
     99       9.8470      0.00000
    100      10.0206      0.00000
    101      10.0681      0.00000
    102      10.3668      0.00000
    103      10.5368      0.00000
    104      10.8209      0.00000
    105      11.0910      0.00000
    106      11.3119      0.00000
    107      11.5507      0.00000
    108      11.6518      0.00000
    109      11.7494      0.00000
    110      12.2542      0.00000
    111      12.5265      0.00000
    112      12.6196      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.041  -0.190  -0.003  -1.705  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.624   0.075  -0.070  -0.199  -0.003  -2.687  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.492   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.559   0.006   0.026   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.006   2.549   0.002   0.018   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.705  -0.003   0.030   0.026   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.687  -0.049   0.047   0.018   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.019   0.032   3.167   0.047  -0.014  -0.839   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.839  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.061   0.009   0.028   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.189   0.008   0.083  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.008   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.083   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.004   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.136        -0.064
    CHARGE:  cpu time      0.3911: real time      0.3911
    FORLOC:  cpu time      0.0142: real time      0.0142
    FORNL :  cpu time      1.8981: real time      1.8984
    STRESS:  cpu time      3.0922: real time      3.0927
    FORCOR:  cpu time      0.0455: real time      0.0455
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0834: real time      0.0834
    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   289.56963   289.56963   289.56963
  Ewald   35325.16922 35317.09022-42106.61548   129.65491   105.41476    99.37161
  Hartree 37514.29376 37532.46949-36595.42238    77.38654    53.97390    47.43497
  E(xc)    -592.07097  -592.22396  -598.17608     0.18117     0.22189     0.21191
  Local  -75157.57890-75175.37762 76257.77464  -193.31513  -147.22520  -134.26100
  n-local    -3.42347    -2.01106    -3.79506     3.94824     1.38347     1.35825
  augment   629.30744   629.16654   672.96805    -2.49849    -1.30499    -1.50565
  Kinetic  1975.33505  1981.64178  2093.69831   -15.68947   -12.38001   -12.65523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.39824   -19.67498    10.00163    -0.33225     0.08384    -0.04514
  in kB     -56.88879   -57.70039    29.33155    -0.97437     0.24587    -0.13238
  external pressure =      -28.42 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.370E-01 0.192E+04   -.138E+00 -.420E-01 -.192E+04   0.908E-02 0.189E-02 -.120E+01   -.111E-03 -.188E-03 -.852E-03
   -.682E-01 0.843E-01 0.192E+04   0.136E+00 -.832E-01 -.192E+04   -.559E-01 0.888E-03 -.109E+01   0.110E-03 -.377E-03 -.688E-03
   0.761E-01 -.903E-01 0.192E+04   -.369E-01 0.141E+00 -.192E+04   -.180E-01 -.383E-01 -.128E+01   -.165E-03 0.344E-03 -.584E-03
   -.817E-02 0.196E-01 0.192E+04   0.343E-01 -.180E-01 -.192E+04   -.384E-01 -.421E-02 -.207E+01   0.164E-03 0.215E-03 -.471E-03
   0.483E+00 0.248E+01 0.216E+03   -.491E+00 -.277E+01 -.216E+03   0.218E-01 0.243E+00 0.101E+01   -.195E-04 -.838E-04 -.196E-02
   0.488E+00 -.845E+00 0.216E+03   -.441E+00 0.826E+00 -.216E+03   -.609E-01 0.394E-01 0.105E+01   0.356E-04 0.309E-04 -.209E-02
   -.256E+01 -.402E+00 0.214E+03   0.287E+01 0.620E+00 -.214E+03   -.265E+00 -.254E+00 0.997E+00   0.609E-04 0.954E-05 -.207E-02
   0.341E+01 -.433E+00 0.216E+03   -.362E+01 0.575E+00 -.216E+03   0.156E+00 -.124E+00 0.995E+00   -.694E-04 -.131E-04 -.200E-02
   0.157E+02 0.128E+02 -.133E+04   -.156E+02 -.127E+02 0.134E+04   -.221E-01 -.438E-01 -.108E+01   -.981E-04 0.796E-03 -.327E-02
   -.133E+02 0.436E+01 -.145E+04   0.132E+02 -.447E+01 0.145E+04   0.734E-01 0.108E+00 0.356E+00   0.364E-05 0.620E-04 -.239E-02
   -.794E+01 -.179E+02 -.145E+04   0.788E+01 0.181E+02 0.145E+04   0.548E-01 -.152E+00 0.116E+01   -.329E-03 0.543E-03 -.212E-02
   0.585E+01 -.924E+00 -.146E+04   -.581E+01 0.911E+00 0.146E+04   -.393E-01 0.182E-01 0.774E+00   -.406E-04 0.455E-03 -.218E-02
   0.122E+03 0.148E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.673E+01   -.399E-03 -.336E-03 0.125E-03
   -.703E+02 -.163E+03 -.135E+04   0.526E+02 0.204E+03 0.136E+04   0.177E+02 -.412E+02 -.157E+02   0.133E-03 0.172E-03 0.120E-03
   -.874E+02 0.258E+02 -.218E+03   0.948E+02 -.290E+02 0.218E+03   -.743E+01 0.322E+01 -.239E+00   0.997E-04 -.200E-04 0.275E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.968E+01 0.231E+02   -.426E-13 -.178E-13 -.824E-12   0.336E+02 -.968E+01 -.230E+02   -.624E-03 0.161E-02 -.204E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004448     -0.003316     -1.024399
      4.15779      0.80017      8.00000         0.012592      0.001562     -0.939427
      2.77186      3.20067      8.00000         0.021011      0.013202     -1.058118
      5.54372      3.20067      8.00000        -0.012068     -0.002321     -1.479029
      5.54372      1.60033     10.26321         0.014529     -0.044806      1.184712
      2.77186      1.60033     10.26321        -0.013583      0.019797      1.008180
      6.92965      4.00083     10.26321         0.043936     -0.036129      1.179262
      4.15779      4.00083     10.26321        -0.058668      0.017482      1.118689
      8.26964      4.78457     12.75295        -0.000638      0.006740     -0.000437
      5.50099      4.77956     12.66038        -0.000764      0.006251      0.000304
      6.88268      2.38063     12.67726        -0.000457      0.006185      0.000819
      4.11567      2.38337     12.66555        -0.000669      0.005752      0.000415
      8.24930      4.69397     14.77491        -0.001360      0.006157      0.000578
      0.71556      0.90824     15.38833        -0.000108      0.001685      0.002542
      1.61549      0.50201     15.40768         0.000695      0.001759      0.005908
 -----------------------------------------------------------------------------------
    total drift:                               -0.000660     -0.000115     -0.000372


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73762847 eV

  energy  without entropy=      -84.71351543  energy(sigma->0) =      -84.72557195
 d Force =-0.6474232E-05[-0.680E-05,-0.615E-05]  d Energy =-0.6500653E-05 0.264E-07
 d Force = 0.2951023E+00[ 0.295E+00, 0.295E+00]  d Ewald  = 0.2951023E+00-0.704E-09
 


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


    POTLOK:  cpu time      2.2513: real time      2.2525


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.238E-05   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 109.2674
 eigenvalue spectrum of G is544.7087 42.4180 42.4180 15.9221  9.7151  0.4225


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2755: real time      0.2756
    FEWALD:  cpu time      0.0086: real time      0.0086
    ORTHCH:  cpu time      0.2974: real time      0.2974
     LOOP+:  cpu time     33.2844: real time     33.2951


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0888: real time      0.0889
    SETDIJ:  cpu time      2.1173: real time      2.1177
     EDDAV:  cpu time      1.2622: real time      1.2626
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2802: real time      0.2802
    MIXING:  cpu time      0.0654: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time      3.8145: real time      3.8155

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1091314E-04  (-0.1152263E-02)
 number of electron     133.0000009 magnetization       1.1182531
 augmentation part       38.4825821 magnetization       0.5773376

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008922 electrons x Angstroem
 Tr[quadrupol]      -642.615401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15388E-02    rms(broyden)= 0.15336E-02
  rms(prec ) = 0.15745E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77491242
  Ewald energy   TEWEN  =     28536.07322574
  -Hartree energ DENC   =    -38451.76217566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71204457
  PAW double counting   =     11454.90521078   -11150.38397030
  entropy T*S    EENTRO =        -0.02411585
  eigenvalues    EBANDS =      -484.60873041
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763936 eV

  energy without entropy =      -84.71352351  energy(sigma->0) =      -84.72558144


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




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


    POTLOK:  cpu time      0.0986: real time      0.0986
    SETDIJ:  cpu time      2.1737: real time      2.1741
     EDDAV:  cpu time      1.3171: real time      1.3175
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2712: real time      0.2712
    MIXING:  cpu time      0.0673: real time      0.0673
    --------------------------------------------
      LOOP:  cpu time      3.9286: real time      3.9294

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1401705E-04  (-0.1503406E-04)
 number of electron     133.0000009 magnetization       1.1182584
 augmentation part       38.4826490 magnetization       0.5774299

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008945 electrons x Angstroem
 Tr[quadrupol]      -642.615629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10030E-02    rms(broyden)= 0.10021E-02
  rms(prec ) = 0.10522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8375
  0.8375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77543177
  Ewald energy   TEWEN  =     28536.07322574
  -Hartree energ DENC   =    -38451.76979344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71225398
  PAW double counting   =     11454.95087830   -11150.42986199
  entropy T*S    EENTRO =        -0.02411443
  eigenvalues    EBANDS =      -484.60163265
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73765338 eV

  energy without entropy =      -84.71353895  energy(sigma->0) =      -84.72559616


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1034: real time      0.1035
    SETDIJ:  cpu time      2.1826: real time      2.1831
     EDDAV:  cpu time      1.3314: real time      1.3317
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2689: real time      0.2690
    MIXING:  cpu time      0.0685: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time      3.9555: real time      3.9564

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.8202769E-06  (-0.4118082E-06)
 number of electron     133.0000009 magnetization       1.1182902
 augmentation part       38.4825331 magnetization       0.5773664

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008953 electrons x Angstroem
 Tr[quadrupol]      -642.615948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.206009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66096E-03    rms(broyden)= 0.66090E-03
  rms(prec ) = 0.69149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9976
  1.2216  0.7737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77562936
  Ewald energy   TEWEN  =     28536.07322574
  -Hartree energ DENC   =    -38451.77685449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71216827
  PAW double counting   =     11454.96138507   -11150.44028082
  entropy T*S    EENTRO =        -0.02411808
  eigenvalues    EBANDS =      -484.59476696
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73765256 eV

  energy without entropy =      -84.71353448  energy(sigma->0) =      -84.72559352


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.1938: real time      2.1942
     EDDAV:  cpu time      1.3268: real time      1.3271
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3020: real time      0.3020
    MIXING:  cpu time      0.0698: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      3.9937: real time      3.9946

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5777110E-08  (-0.3024200E-06)
 number of electron     133.0000009 magnetization       1.1183026
 augmentation part       38.4826188 magnetization       0.5775029

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009026 electrons x Angstroem
 Tr[quadrupol]      -642.615977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64480E-03    rms(broyden)= 0.64479E-03
  rms(prec ) = 0.72955E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1053
  2.0933  0.8519  0.3708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77730350
  Ewald energy   TEWEN  =     28536.07322574
  -Hartree energ DENC   =    -38451.77611529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71226908
  PAW double counting   =     11454.95429325   -11150.43341148
  entropy T*S    EENTRO =        -0.02411154
  eigenvalues    EBANDS =      -484.59706518
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73765256 eV

  energy without entropy =      -84.71354102  energy(sigma->0) =      -84.72559679


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.2037: real time      2.2041
     EDDAV:  cpu time      1.3261: real time      1.3264
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2695: real time      0.2695
    MIXING:  cpu time      0.0701: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time      3.9812: real time      3.9820

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1286971E-06  (-0.3995024E-06)
 number of electron     133.0000009 magnetization       1.1183082
 augmentation part       38.4826042 magnetization       0.5774137

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008856 electrons x Angstroem
 Tr[quadrupol]      -642.616148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.203759 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47440E-03    rms(broyden)= 0.47436E-03
  rms(prec ) = 0.69317E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9669
  2.2694  0.8576  0.4607  0.2800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77337987
  Ewald energy   TEWEN  =     28536.07322574
  -Hartree energ DENC   =    -38451.78361464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71231580
  PAW double counting   =     11454.95526808   -11150.43444606
  entropy T*S    EENTRO =        -0.02410926
  eigenvalues    EBANDS =      -484.58563156
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73765268 eV

  energy without entropy =      -84.71354342  energy(sigma->0) =      -84.72559805


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




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


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.1993: real time      2.1999
     EDDAV:  cpu time      1.1900: real time      1.1903
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2686: real time      0.2687
    MIXING:  cpu time      0.0710: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time      3.8309: real time      3.8320

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.2711822E-06  (-0.2684811E-06)
 number of electron     133.0000009 magnetization       1.1183186
 augmentation part       38.4825934 magnetization       0.5773983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009048 electrons x Angstroem
 Tr[quadrupol]      -642.616356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.208190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27048E-03    rms(broyden)= 0.27040E-03
  rms(prec ) = 0.35895E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8766
  2.3696  0.7390  0.7390  0.3563  0.1788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77780973
  Ewald energy   TEWEN  =     28536.07322574
  -Hartree energ DENC   =    -38451.78379140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71224671
  PAW double counting   =     11454.95603853   -11150.43517597
  entropy T*S    EENTRO =        -0.02412251
  eigenvalues    EBANDS =      -484.58984260
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73765241 eV

  energy without entropy =      -84.71352990  energy(sigma->0) =      -84.72559116


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1031: real time      0.1032
    SETDIJ:  cpu time      2.1966: real time      2.1972
     EDDAV:  cpu time      1.0045: real time      1.0049
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3049: real time      3.3059

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.7974450E-07  (-0.3403393E-07)
 number of electron     133.0000009 magnetization       1.1183186
 augmentation part       38.4825934 magnetization       0.5773983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009010 electrons x Angstroem
 Tr[quadrupol]      -642.616476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207306 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77692610
  Ewald energy   TEWEN  =     28536.07322574
  -Hartree energ DENC   =    -38451.78725988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71223097
  PAW double counting   =     11454.95714946   -11150.43625929
  entropy T*S    EENTRO =        -0.02411460
  eigenvalues    EBANDS =      -484.58551019
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73765233 eV

  energy without entropy =      -84.71353773  energy(sigma->0) =      -84.72559503


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




 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 -73.5507       2 -73.5693       3 -73.5723       4 -73.5827       5 -73.9436
       6 -73.7817       7 -73.9324       8 -73.9462       9 -74.4387      10 -73.4767
      11 -73.5032      12 -73.4444      13 -76.5468      14 -76.9627      15 -39.8242
 
 
 
 E-fermi :   0.2380     XC(G=0):  -5.8493     alpha+bet : -5.8267

 val. band max:        0.2377672949   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2480718978   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0103046029
 Fermi energy:         0.2379537000

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9886      1.00000
      2     -16.2529      1.00000
      3      -9.0162      1.00000
      4      -8.2018      1.00000
      5      -7.3805      1.00000
      6      -6.8981      1.00000
      7      -6.4437      1.00000
      8      -6.4037      1.00000
      9      -6.3968      1.00000
     10      -6.2375      1.00000
     11      -6.1757      1.00000
     12      -6.1711      1.00000
     13      -6.0259      1.00000
     14      -5.7696      1.00000
     15      -5.7406      1.00000
     16      -5.7204      1.00000
     17      -5.6729      1.00000
     18      -5.5563      1.00000
     19      -5.5210      1.00000
     20      -5.3670      1.00000
     21      -4.2186      1.00000
     22      -4.0002      1.00000
     23      -3.9651      1.00000
     24      -3.7992      1.00000
     25      -3.7800      1.00000
     26      -3.7435      1.00000
     27      -3.5915      1.00000
     28      -3.4610      1.00000
     29      -3.4586      1.00000
     30      -3.1500      1.00000
     31      -3.1377      1.00000
     32      -3.0313      1.00000
     33      -3.0265      1.00000
     34      -2.9480      1.00000
     35      -2.7290      1.00000
     36      -2.7051      1.00000
     37      -2.6637      1.00000
     38      -2.5166      1.00000
     39      -2.2201      1.00000
     40      -2.0918      1.00000
     41      -1.9851      1.00000
     42      -1.4970      1.00000
     43      -1.3415      1.00000
     44      -1.2555      1.00000
     45      -1.2467      1.00000
     46      -1.2080      1.00000
     47      -1.1965      1.00000
     48      -1.1712      1.00000
     49      -1.0093      1.00000
     50      -0.8510      1.00000
     51      -0.6128      1.00000
     52      -0.5395      1.00000
     53      -0.3893      1.00000
     54      -0.2035      1.00000
     55      -0.1753      1.00000
     56      -0.0924      1.00000
     57      -0.0305      1.00000
     58      -0.0196      1.00000
     59       0.0402      1.00000
     60       0.0767      1.00000
     61       0.2162      0.73057
     62       0.2378      0.50210
     63       0.2481      0.38737
     64       0.4139      0.00000
     65       0.4226      0.00000
     66       0.5064      0.00000
     67       0.5629      0.00000
     68       0.5651      0.00000
     69       0.5682      0.00000
     70       0.6294      0.00000
     71       1.1578      0.00000
     72       1.2369      0.00000
     73       1.3609      0.00000
     74       1.6537      0.00000
     75       2.7397      0.00000
     76       2.8902      0.00000
     77       2.9334      0.00000
     78       2.9669      0.00000
     79       2.9754      0.00000
     80       3.0125      0.00000
     81       4.5481      0.00000
     82       5.4533      0.00000
     83       5.8460      0.00000
     84       5.9776      0.00000
     85       6.0578      0.00000
     86       6.1390      0.00000
     87       6.2303      0.00000
     88       6.3013      0.00000
     89       6.4839      0.00000
     90       6.5927      0.00000
     91       6.9861      0.00000
     92       7.0687      0.00000
     93       7.8335      0.00000
     94       7.9793      0.00000
     95       8.6866      0.00000
     96       9.3519      0.00000
     97       9.6815      0.00000
     98       9.9682      0.00000
     99      10.0952      0.00000
    100      10.5225      0.00000
    101      10.7907      0.00000
    102      10.8966      0.00000
    103      11.0396      0.00000
    104      11.2438      0.00000
    105      11.3059      0.00000
    106      11.3154      0.00000
    107      11.3833      0.00000
    108      11.7006      0.00000
    109      11.8022      0.00000
    110      11.9713      0.00000
    111      12.1623      0.00000
    112      12.2212      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9878      1.00000
      2     -16.2556      1.00000
      3      -8.2263      1.00000
      4      -7.1893      1.00000
      5      -7.1383      1.00000
      6      -6.2262      1.00000
      7      -5.9160      1.00000
      8      -5.8092      1.00000
      9      -5.6665      1.00000
     10      -5.5317      1.00000
     11      -5.4474      1.00000
     12      -5.3328      1.00000
     13      -5.2968      1.00000
     14      -5.1573      1.00000
     15      -5.1013      1.00000
     16      -4.8554      1.00000
     17      -4.8316      1.00000
     18      -4.6143      1.00000
     19      -4.5416      1.00000
     20      -4.4435      1.00000
     21      -4.4160      1.00000
     22      -4.1063      1.00000
     23      -4.0728      1.00000
     24      -4.0100      1.00000
     25      -3.9734      1.00000
     26      -3.8947      1.00000
     27      -3.8490      1.00000
     28      -3.6165      1.00000
     29      -3.5366      1.00000
     30      -3.4150      1.00000
     31      -3.2751      1.00000
     32      -3.2068      1.00000
     33      -3.1738      1.00000
     34      -3.1144      1.00000
     35      -3.0216      1.00000
     36      -2.9403      1.00000
     37      -2.8811      1.00000
     38      -2.8484      1.00000
     39      -2.7793      1.00000
     40      -2.7469      1.00000
     41      -2.7204      1.00000
     42      -2.6158      1.00000
     43      -2.4855      1.00000
     44      -2.4354      1.00000
     45      -2.3588      1.00000
     46      -2.0661      1.00000
     47      -1.9898      1.00000
     48      -1.9776      1.00000
     49      -1.8968      1.00000
     50      -1.7032      1.00000
     51      -1.6719      1.00000
     52      -1.5727      1.00000
     53      -1.5615      1.00000
     54      -1.4598      1.00000
     55      -1.4146      1.00000
     56      -1.2950      1.00000
     57      -1.2764      1.00000
     58      -1.1497      1.00000
     59      -0.9774      1.00000
     60      -0.8403      1.00000
     61      -0.7373      1.00000
     62      -0.6599      1.00000
     63      -0.5991      1.00000
     64      -0.4252      1.00000
     65      -0.3056      1.00000
     66      -0.0453      1.00000
     67      -0.0140      1.00000
     68       0.1296      0.99891
     69       0.2156      0.73620
     70       0.2882      0.07743
     71       0.6758      0.00000
     72       1.6271      0.00000
     73       2.1793      0.00000
     74       2.2458      0.00000
     75       2.2832      0.00000
     76       3.0614      0.00000
     77       3.1466      0.00000
     78       4.4696      0.00000
     79       4.8154      0.00000
     80       4.9811      0.00000
     81       5.0259      0.00000
     82       5.7623      0.00000
     83       6.2762      0.00000
     84       7.0349      0.00000
     85       7.4109      0.00000
     86       7.5653      0.00000
     87       7.6261      0.00000
     88       7.6405      0.00000
     89       7.7022      0.00000
     90       8.1022      0.00000
     91       8.1580      0.00000
     92       8.1753      0.00000
     93       8.3444      0.00000
     94       8.8749      0.00000
     95       9.0825      0.00000
     96       9.5787      0.00000
     97       9.6371      0.00000
     98       9.6762      0.00000
     99       9.7630      0.00000
    100       9.9930      0.00000
    101      10.1011      0.00000
    102      10.1688      0.00000
    103      10.5531      0.00000
    104      10.7604      0.00000
    105      10.9235      0.00000
    106      11.1513      0.00000
    107      11.6241      0.00000
    108      11.6604      0.00000
    109      11.8949      0.00000
    110      12.2321      0.00000
    111      12.4755      0.00000
    112      12.6097      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9871      1.00000
      2     -16.2619      1.00000
      3      -8.2038      1.00000
      4      -7.1757      1.00000
      5      -7.1369      1.00000
      6      -6.1770      1.00000
      7      -5.9200      1.00000
      8      -5.8586      1.00000
      9      -5.5845      1.00000
     10      -5.4952      1.00000
     11      -5.4396      1.00000
     12      -5.3287      1.00000
     13      -5.3272      1.00000
     14      -5.1677      1.00000
     15      -5.1220      1.00000
     16      -4.8537      1.00000
     17      -4.8328      1.00000
     18      -4.5985      1.00000
     19      -4.5429      1.00000
     20      -4.4515      1.00000
     21      -4.4252      1.00000
     22      -4.1318      1.00000
     23      -4.0519      1.00000
     24      -4.0195      1.00000
     25      -3.9629      1.00000
     26      -3.9424      1.00000
     27      -3.8501      1.00000
     28      -3.6585      1.00000
     29      -3.5340      1.00000
     30      -3.4463      1.00000
     31      -3.2900      1.00000
     32      -3.2210      1.00000
     33      -3.2015      1.00000
     34      -3.1459      1.00000
     35      -3.0325      1.00000
     36      -2.8868      1.00000
     37      -2.8500      1.00000
     38      -2.8041      1.00000
     39      -2.7780      1.00000
     40      -2.7530      1.00000
     41      -2.7294      1.00000
     42      -2.6024      1.00000
     43      -2.5070      1.00000
     44      -2.4265      1.00000
     45      -2.3425      1.00000
     46      -2.0095      1.00000
     47      -1.9897      1.00000
     48      -1.9326      1.00000
     49      -1.8294      1.00000
     50      -1.7754      1.00000
     51      -1.6578      1.00000
     52      -1.5735      1.00000
     53      -1.5531      1.00000
     54      -1.4688      1.00000
     55      -1.4470      1.00000
     56      -1.3939      1.00000
     57      -1.2888      1.00000
     58      -1.1548      1.00000
     59      -1.1143      1.00000
     60      -0.7210      1.00000
     61      -0.7083      1.00000
     62      -0.6569      1.00000
     63      -0.6059      1.00000
     64      -0.4658      1.00000
     65      -0.2908      1.00000
     66      -0.0595      1.00000
     67       0.0020      1.00000
     68       0.1074      0.99989
     69       0.1888      0.91796
     70       0.3090      0.02224
     71       0.6460      0.00000
     72       1.6580      0.00000
     73       2.2168      0.00000
     74       2.2677      0.00000
     75       2.2930      0.00000
     76       3.1039      0.00000
     77       3.1447      0.00000
     78       4.2688      0.00000
     79       4.7621      0.00000
     80       4.9135      0.00000
     81       5.0852      0.00000
     82       5.7980      0.00000
     83       6.3979      0.00000
     84       6.8533      0.00000
     85       7.4267      0.00000
     86       7.5880      0.00000
     87       7.6489      0.00000
     88       7.6864      0.00000
     89       7.6962      0.00000
     90       7.9765      0.00000
     91       8.1289      0.00000
     92       8.2023      0.00000
     93       8.4820      0.00000
     94       8.8084      0.00000
     95       9.1661      0.00000
     96       9.5356      0.00000
     97       9.6229      0.00000
     98       9.6683      0.00000
     99       9.7523      0.00000
    100       9.9807      0.00000
    101      10.0790      0.00000
    102      10.3244      0.00000
    103      10.5387      0.00000
    104      10.7758      0.00000
    105      10.9897      0.00000
    106      11.2744      0.00000
    107      11.4945      0.00000
    108      11.7785      0.00000
    109      11.9314      0.00000
    110      12.2718      0.00000
    111      12.5567      0.00000
    112      12.6480      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9875      1.00000
      2     -16.2584      1.00000
      3      -8.2191      1.00000
      4      -7.1730      1.00000
      5      -7.1438      1.00000
      6      -6.1873      1.00000
      7      -5.9035      1.00000
      8      -5.8681      1.00000
      9      -5.6438      1.00000
     10      -5.5151      1.00000
     11      -5.4267      1.00000
     12      -5.3285      1.00000
     13      -5.2960      1.00000
     14      -5.1456      1.00000
     15      -5.1076      1.00000
     16      -4.8549      1.00000
     17      -4.8313      1.00000
     18      -4.6159      1.00000
     19      -4.5464      1.00000
     20      -4.4556      1.00000
     21      -4.4136      1.00000
     22      -4.1016      1.00000
     23      -4.0789      1.00000
     24      -4.0159      1.00000
     25      -3.9720      1.00000
     26      -3.9199      1.00000
     27      -3.8551      1.00000
     28      -3.6228      1.00000
     29      -3.5389      1.00000
     30      -3.4288      1.00000
     31      -3.2881      1.00000
     32      -3.2093      1.00000
     33      -3.1851      1.00000
     34      -3.1328      1.00000
     35      -3.0212      1.00000
     36      -2.8815      1.00000
     37      -2.8658      1.00000
     38      -2.8419      1.00000
     39      -2.7843      1.00000
     40      -2.7611      1.00000
     41      -2.7365      1.00000
     42      -2.6035      1.00000
     43      -2.4903      1.00000
     44      -2.4422      1.00000
     45      -2.3475      1.00000
     46      -2.0647      1.00000
     47      -1.9882      1.00000
     48      -1.9732      1.00000
     49      -1.8488      1.00000
     50      -1.6962      1.00000
     51      -1.6389      1.00000
     52      -1.5896      1.00000
     53      -1.5596      1.00000
     54      -1.4598      1.00000
     55      -1.4249      1.00000
     56      -1.3983      1.00000
     57      -1.2832      1.00000
     58      -1.1568      1.00000
     59      -1.0929      1.00000
     60      -0.7569      1.00000
     61      -0.7029      1.00000
     62      -0.6472      1.00000
     63      -0.5956      1.00000
     64      -0.4383      1.00000
     65      -0.3377      1.00000
     66      -0.0405      1.00000
     67       0.0119      1.00000
     68       0.1236      0.99939
     69       0.2069      0.81045
     70       0.2947      0.05420
     71       0.6156      0.00000
     72       1.6947      0.00000
     73       2.1718      0.00000
     74       2.2342      0.00000
     75       2.2891      0.00000
     76       3.0861      0.00000
     77       3.1550      0.00000
     78       4.4005      0.00000
     79       4.6702      0.00000
     80       4.9228      0.00000
     81       5.1163      0.00000
     82       5.6589      0.00000
     83       6.3571      0.00000
     84       6.9576      0.00000
     85       7.4876      0.00000
     86       7.5327      0.00000
     87       7.5885      0.00000
     88       7.6420      0.00000
     89       7.7157      0.00000
     90       8.0523      0.00000
     91       8.1643      0.00000
     92       8.1974      0.00000
     93       8.5391      0.00000
     94       8.9182      0.00000
     95       9.1317      0.00000
     96       9.5162      0.00000
     97       9.6498      0.00000
     98       9.7780      0.00000
     99       9.8325      0.00000
    100      10.0038      0.00000
    101      10.0574      0.00000
    102      10.3580      0.00000
    103      10.5269      0.00000
    104      10.8078      0.00000
    105      11.0791      0.00000
    106      11.3014      0.00000
    107      11.5412      0.00000
    108      11.6402      0.00000
    109      11.7373      0.00000
    110      12.2356      0.00000
    111      12.5094      0.00000
    112      12.6055      0.00000
 Fermi energy:         0.2379537000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9818      1.00000
      2     -16.2416      1.00000
      3      -9.0010      1.00000
      4      -8.1959      1.00000
      5      -7.3733      1.00000
      6      -6.8528      1.00000
      7      -6.3758      1.00000
      8      -6.3222      1.00000
      9      -6.3102      1.00000
     10      -6.2069      1.00000
     11      -6.1439      1.00000
     12      -6.1383      1.00000
     13      -6.0044      1.00000
     14      -5.7483      1.00000
     15      -5.7220      1.00000
     16      -5.6887      1.00000
     17      -5.6540      1.00000
     18      -5.4997      1.00000
     19      -5.4659      1.00000
     20      -5.3316      1.00000
     21      -4.2012      1.00000
     22      -3.9773      1.00000
     23      -3.9428      1.00000
     24      -3.7365      1.00000
     25      -3.7194      1.00000
     26      -3.6781      1.00000
     27      -3.5056      1.00000
     28      -3.3439      1.00000
     29      -3.3394      1.00000
     30      -3.1036      1.00000
     31      -3.0862      1.00000
     32      -3.0014      1.00000
     33      -2.9979      1.00000
     34      -2.9067      1.00000
     35      -2.6661      1.00000
     36      -2.6359      1.00000
     37      -2.6116      1.00000
     38      -2.4859      1.00000
     39      -2.1913      1.00000
     40      -2.0670      1.00000
     41      -1.9565      1.00000
     42      -1.4623      1.00000
     43      -1.2652      1.00000
     44      -1.2100      1.00000
     45      -1.1812      1.00000
     46      -1.1560      1.00000
     47      -1.1395      1.00000
     48      -1.1256      1.00000
     49      -0.9358      1.00000
     50      -0.8118      1.00000
     51      -0.5797      1.00000
     52      -0.5141      1.00000
     53      -0.3511      1.00000
     54      -0.1351      1.00000
     55      -0.1111      1.00000
     56      -0.0406      1.00000
     57       0.0177      1.00000
     58       0.0287      1.00000
     59       0.1014      0.99994
     60       0.1415      0.99681
     61       0.3641      0.00018
     62       0.3705      0.00009
     63       0.3806      0.00003
     64       0.4544      0.00000
     65       0.4578      0.00000
     66       0.5577      0.00000
     67       0.6028      0.00000
     68       0.6416      0.00000
     69       0.6479      0.00000
     70       0.6560      0.00000
     71       1.1739      0.00000
     72       1.2434      0.00000
     73       1.3695      0.00000
     74       1.6691      0.00000
     75       2.7756      0.00000
     76       2.9411      0.00000
     77       2.9745      0.00000
     78       2.9978      0.00000
     79       3.0130      0.00000
     80       3.0634      0.00000
     81       4.5548      0.00000
     82       5.4688      0.00000
     83       5.8610      0.00000
     84       5.9975      0.00000
     85       6.0872      0.00000
     86       6.1975      0.00000
     87       6.2653      0.00000
     88       6.3274      0.00000
     89       6.5257      0.00000
     90       6.6410      0.00000
     91       7.0347      0.00000
     92       7.1179      0.00000
     93       7.8679      0.00000
     94       8.0066      0.00000
     95       8.7218      0.00000
     96       9.3652      0.00000
     97       9.6939      0.00000
     98       9.9814      0.00000
     99      10.1140      0.00000
    100      10.5335      0.00000
    101      10.8131      0.00000
    102      10.9148      0.00000
    103      11.0528      0.00000
    104      11.2621      0.00000
    105      11.3166      0.00000
    106      11.3237      0.00000
    107      11.4029      0.00000
    108      11.7148      0.00000
    109      11.8147      0.00000
    110      11.9856      0.00000
    111      12.1825      0.00000
    112      12.2435      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9810      1.00000
      2     -16.2443      1.00000
      3      -8.2209      1.00000
      4      -7.1696      1.00000
      5      -7.1166      1.00000
      6      -6.2157      1.00000
      7      -5.8972      1.00000
      8      -5.7880      1.00000
      9      -5.6424      1.00000
     10      -5.4796      1.00000
     11      -5.3932      1.00000
     12      -5.2884      1.00000
     13      -5.2596      1.00000
     14      -5.1114      1.00000
     15      -5.0582      1.00000
     16      -4.7698      1.00000
     17      -4.7330      1.00000
     18      -4.5563      1.00000
     19      -4.4994      1.00000
     20      -4.4105      1.00000
     21      -4.3786      1.00000
     22      -4.0758      1.00000
     23      -4.0017      1.00000
     24      -3.9470      1.00000
     25      -3.9212      1.00000
     26      -3.8384      1.00000
     27      -3.7853      1.00000
     28      -3.5717      1.00000
     29      -3.4829      1.00000
     30      -3.3858      1.00000
     31      -3.2374      1.00000
     32      -3.1582      1.00000
     33      -3.1472      1.00000
     34      -3.0706      1.00000
     35      -2.9954      1.00000
     36      -2.9008      1.00000
     37      -2.8407      1.00000
     38      -2.8172      1.00000
     39      -2.7422      1.00000
     40      -2.7107      1.00000
     41      -2.6923      1.00000
     42      -2.5681      1.00000
     43      -2.4399      1.00000
     44      -2.3676      1.00000
     45      -2.2817      1.00000
     46      -2.0159      1.00000
     47      -1.8971      1.00000
     48      -1.8731      1.00000
     49      -1.8488      1.00000
     50      -1.6563      1.00000
     51      -1.6381      1.00000
     52      -1.5450      1.00000
     53      -1.5000      1.00000
     54      -1.4246      1.00000
     55      -1.3605      1.00000
     56      -1.2519      1.00000
     57      -1.2366      1.00000
     58      -1.0916      1.00000
     59      -0.9150      1.00000
     60      -0.7924      1.00000
     61      -0.6772      1.00000
     62      -0.6134      1.00000
     63      -0.5169      1.00000
     64      -0.3726      1.00000
     65      -0.2493      1.00000
     66       0.0075      1.00000
     67       0.0446      1.00000
     68       0.1992      0.86345
     69       0.3364      0.00268
     70       0.3786      0.00003
     71       0.7231      0.00000
     72       1.6764      0.00000
     73       2.2321      0.00000
     74       2.3171      0.00000
     75       2.3446      0.00000
     76       3.0828      0.00000
     77       3.1827      0.00000
     78       4.4900      0.00000
     79       4.8374      0.00000
     80       5.0159      0.00000
     81       5.0544      0.00000
     82       5.7921      0.00000
     83       6.2860      0.00000
     84       7.0547      0.00000
     85       7.4281      0.00000
     86       7.6006      0.00000
     87       7.6528      0.00000
     88       7.6605      0.00000
     89       7.7290      0.00000
     90       8.1314      0.00000
     91       8.1851      0.00000
     92       8.2149      0.00000
     93       8.3725      0.00000
     94       8.9069      0.00000
     95       9.1044      0.00000
     96       9.5955      0.00000
     97       9.6645      0.00000
     98       9.7026      0.00000
     99       9.7883      0.00000
    100      10.0107      0.00000
    101      10.1222      0.00000
    102      10.1884      0.00000
    103      10.5662      0.00000
    104      10.7821      0.00000
    105      10.9624      0.00000
    106      11.1903      0.00000
    107      11.6408      0.00000
    108      11.6845      0.00000
    109      11.9185      0.00000
    110      12.2588      0.00000
    111      12.5010      0.00000
    112      12.6350      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9803      1.00000
      2     -16.2506      1.00000
      3      -8.1983      1.00000
      4      -7.1568      1.00000
      5      -7.1154      1.00000
      6      -6.1661      1.00000
      7      -5.8998      1.00000
      8      -5.8414      1.00000
      9      -5.5561      1.00000
     10      -5.4534      1.00000
     11      -5.3801      1.00000
     12      -5.2938      1.00000
     13      -5.2827      1.00000
     14      -5.1256      1.00000
     15      -5.0770      1.00000
     16      -4.7665      1.00000
     17      -4.7283      1.00000
     18      -4.5447      1.00000
     19      -4.4973      1.00000
     20      -4.4156      1.00000
     21      -4.3871      1.00000
     22      -4.1059      1.00000
     23      -3.9880      1.00000
     24      -3.9499      1.00000
     25      -3.9195      1.00000
     26      -3.8811      1.00000
     27      -3.7830      1.00000
     28      -3.6152      1.00000
     29      -3.4876      1.00000
     30      -3.4004      1.00000
     31      -3.2652      1.00000
     32      -3.1876      1.00000
     33      -3.1515      1.00000
     34      -3.0938      1.00000
     35      -3.0035      1.00000
     36      -2.8445      1.00000
     37      -2.8146      1.00000
     38      -2.7693      1.00000
     39      -2.7447      1.00000
     40      -2.7222      1.00000
     41      -2.6948      1.00000
     42      -2.5599      1.00000
     43      -2.4648      1.00000
     44      -2.3609      1.00000
     45      -2.2675      1.00000
     46      -1.9253      1.00000
     47      -1.8827      1.00000
     48      -1.8557      1.00000
     49      -1.7979      1.00000
     50      -1.7369      1.00000
     51      -1.6050      1.00000
     52      -1.5505      1.00000
     53      -1.4936      1.00000
     54      -1.4297      1.00000
     55      -1.4124      1.00000
     56      -1.3447      1.00000
     57      -1.2403      1.00000
     58      -1.0995      1.00000
     59      -1.0568      1.00000
     60      -0.6646      1.00000
     61      -0.6238      1.00000
     62      -0.6075      1.00000
     63      -0.5575      1.00000
     64      -0.4105      1.00000
     65      -0.2310      1.00000
     66      -0.0124      1.00000
     67       0.0642      1.00000
     68       0.1741      0.96456
     69       0.3094      0.02169
     70       0.3928      0.00001
     71       0.7052      0.00000
     72       1.7076      0.00000
     73       2.2717      0.00000
     74       2.3352      0.00000
     75       2.3502      0.00000
     76       3.1327      0.00000
     77       3.1723      0.00000
     78       4.2832      0.00000
     79       4.7878      0.00000
     80       4.9490      0.00000
     81       5.1159      0.00000
     82       5.8242      0.00000
     83       6.4105      0.00000
     84       6.8678      0.00000
     85       7.4435      0.00000
     86       7.6034      0.00000
     87       7.6875      0.00000
     88       7.7190      0.00000
     89       7.7268      0.00000
     90       8.0224      0.00000
     91       8.1524      0.00000
     92       8.2240      0.00000
     93       8.5092      0.00000
     94       8.8398      0.00000
     95       9.1940      0.00000
     96       9.5610      0.00000
     97       9.6544      0.00000
     98       9.6868      0.00000
     99       9.7761      0.00000
    100      10.0003      0.00000
    101      10.0991      0.00000
    102      10.3420      0.00000
    103      10.5507      0.00000
    104      10.7960      0.00000
    105      11.0229      0.00000
    106      11.3181      0.00000
    107      11.5244      0.00000
    108      11.7958      0.00000
    109      11.9499      0.00000
    110      12.2982      0.00000
    111      12.5847      0.00000
    112      12.6711      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9807      1.00000
      2     -16.2470      1.00000
      3      -8.2137      1.00000
      4      -7.1527      1.00000
      5      -7.1226      1.00000
      6      -6.1765      1.00000
      7      -5.8871      1.00000
      8      -5.8429      1.00000
      9      -5.6204      1.00000
     10      -5.4604      1.00000
     11      -5.3756      1.00000
     12      -5.2836      1.00000
     13      -5.2596      1.00000
     14      -5.1008      1.00000
     15      -5.0650      1.00000
     16      -4.7703      1.00000
     17      -4.7322      1.00000
     18      -4.5575      1.00000
     19      -4.5057      1.00000
     20      -4.4222      1.00000
     21      -4.3764      1.00000
     22      -4.0718      1.00000
     23      -4.0095      1.00000
     24      -3.9433      1.00000
     25      -3.9308      1.00000
     26      -3.8615      1.00000
     27      -3.7903      1.00000
     28      -3.5820      1.00000
     29      -3.4868      1.00000
     30      -3.3842      1.00000
     31      -3.2594      1.00000
     32      -3.1745      1.00000
     33      -3.1435      1.00000
     34      -3.0799      1.00000
     35      -2.9947      1.00000
     36      -2.8401      1.00000
     37      -2.8319      1.00000
     38      -2.8118      1.00000
     39      -2.7473      1.00000
     40      -2.7260      1.00000
     41      -2.7035      1.00000
     42      -2.5586      1.00000
     43      -2.4471      1.00000
     44      -2.3747      1.00000
     45      -2.2729      1.00000
     46      -2.0122      1.00000
     47      -1.8944      1.00000
     48      -1.8613      1.00000
     49      -1.8153      1.00000
     50      -1.6510      1.00000
     51      -1.5952      1.00000
     52      -1.5332      1.00000
     53      -1.5268      1.00000
     54      -1.4252      1.00000
     55      -1.3730      1.00000
     56      -1.3643      1.00000
     57      -1.2333      1.00000
     58      -1.1002      1.00000
     59      -1.0369      1.00000
     60      -0.6991      1.00000
     61      -0.6423      1.00000
     62      -0.5914      1.00000
     63      -0.5378      1.00000
     64      -0.3773      1.00000
     65      -0.2770      1.00000
     66       0.0103      1.00000
     67       0.0703      1.00000
     68       0.1911      0.90729
     69       0.3257      0.00652
     70       0.3854      0.00002
     71       0.6677      0.00000
     72       1.7448      0.00000
     73       2.2139      0.00000
     74       2.3148      0.00000
     75       2.3503      0.00000
     76       3.1120      0.00000
     77       3.1860      0.00000
     78       4.4186      0.00000
     79       4.6963      0.00000
     80       4.9517      0.00000
     81       5.1435      0.00000
     82       5.6914      0.00000
     83       6.3719      0.00000
     84       6.9734      0.00000
     85       7.5018      0.00000
     86       7.5499      0.00000
     87       7.6248      0.00000
     88       7.6750      0.00000
     89       7.7503      0.00000
     90       8.0976      0.00000
     91       8.1863      0.00000
     92       8.2210      0.00000
     93       8.5635      0.00000
     94       8.9522      0.00000
     95       9.1597      0.00000
     96       9.5346      0.00000
     97       9.6745      0.00000
     98       9.8128      0.00000
     99       9.8535      0.00000
    100      10.0264      0.00000
    101      10.0745      0.00000
    102      10.3745      0.00000
    103      10.5387      0.00000
    104      10.8282      0.00000
    105      11.1185      0.00000
    106      11.3360      0.00000
    107      11.5679      0.00000
    108      11.6615      0.00000
    109      11.7549      0.00000
    110      12.2618      0.00000
    111      12.5363      0.00000
    112      12.6347      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.041  -0.190  -0.003  -1.705  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.624   0.075  -0.070  -0.199  -0.003  -2.687  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.559   0.006   0.026   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.006   2.548   0.002   0.018   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.705  -0.003   0.030   0.026   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.687  -0.049   0.047   0.018   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.019   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.061   0.009   0.028   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.189   0.008   0.084  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.008   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.084   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.004   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.115        -0.018
    CHARGE:  cpu time      0.3783: real time      0.3790
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8914: real time      1.8916
    STRESS:  cpu time      3.1549: real time      3.1553
    FORCOR:  cpu time      0.0460: real time      0.0460
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0864: real time      0.0864
    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   289.56963   289.56963   289.56963
  Ewald   35325.52475 35317.56319-42107.03017   129.61818   105.32449    99.47842
  Hartree 37514.73204 37532.93589-36595.87704    77.36969    53.95466    47.46476
  E(xc)    -592.07155  -592.22392  -598.17625     0.18115     0.22127     0.21249
  Local  -75158.38629-75176.31018 76258.64897  -193.26600  -147.13708  -134.37282
  n-local    -3.42249    -2.01018    -3.79131     3.94811     1.38385     1.35783
  augment   629.31002   629.16444   672.96736    -2.49906    -1.29927    -1.50845
  Kinetic  1975.34550  1981.63787  2093.69293   -15.68557   -12.36263   -12.68005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.39839   -19.67325    10.00413    -0.33349     0.08528    -0.04782
  in kB     -56.88925   -57.69533    29.33890    -0.97802     0.25010    -0.14024
  external pressure =      -28.42 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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.363E-01 0.192E+04   -.138E+00 -.415E-01 -.192E+04   0.904E-02 0.197E-02 -.120E+01   -.405E-05 -.141E-03 -.435E-03
   -.674E-01 0.836E-01 0.192E+04   0.136E+00 -.829E-01 -.192E+04   -.559E-01 0.990E-03 -.109E+01   0.218E-05 -.252E-03 -.346E-03
   0.762E-01 -.900E-01 0.192E+04   -.371E-01 0.141E+00 -.192E+04   -.180E-01 -.380E-01 -.128E+01   -.955E-04 0.201E-03 -.113E-03
   -.815E-02 0.193E-01 0.192E+04   0.344E-01 -.180E-01 -.192E+04   -.384E-01 -.398E-02 -.207E+01   0.942E-04 0.197E-03 -.216E-03
   0.484E+00 0.247E+01 0.216E+03   -.491E+00 -.276E+01 -.216E+03   0.218E-01 0.244E+00 0.101E+01   -.101E-04 0.942E-04 -.245E-02
   0.490E+00 -.851E+00 0.216E+03   -.442E+00 0.831E+00 -.216E+03   -.609E-01 0.398E-01 0.105E+01   0.489E-05 -.121E-04 -.234E-02
   -.255E+01 -.403E+00 0.214E+03   0.286E+01 0.621E+00 -.214E+03   -.265E+00 -.254E+00 0.997E+00   -.667E-04 -.544E-05 -.237E-02
   0.340E+01 -.434E+00 0.216E+03   -.361E+01 0.576E+00 -.216E+03   0.156E+00 -.124E+00 0.995E+00   0.553E-04 -.161E-04 -.242E-02
   0.157E+02 0.127E+02 -.133E+04   -.157E+02 -.127E+02 0.133E+04   -.231E-01 -.436E-01 -.108E+01   0.761E-04 -.256E-02 -.193E-02
   -.133E+02 0.435E+01 -.145E+04   0.132E+02 -.445E+01 0.145E+04   0.735E-01 0.108E+00 0.357E+00   0.467E-03 -.143E-02 -.265E-02
   -.794E+01 -.179E+02 -.145E+04   0.789E+01 0.181E+02 0.145E+04   0.554E-01 -.152E+00 0.116E+01   0.477E-03 -.103E-02 -.256E-02
   0.585E+01 -.887E+00 -.146E+04   -.581E+01 0.876E+00 0.146E+04   -.394E-01 0.179E-01 0.774E+00   0.221E-03 -.118E-02 -.226E-02
   0.122E+03 0.147E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.672E+01   0.261E-03 0.165E-03 -.917E-03
   -.703E+02 -.163E+03 -.135E+04   0.526E+02 0.204E+03 0.136E+04   0.177E+02 -.412E+02 -.157E+02   0.624E-03 0.131E-02 0.123E-02
   -.874E+02 0.258E+02 -.218E+03   0.948E+02 -.291E+02 0.218E+03   -.742E+01 0.322E+01 -.246E+00   0.118E-03 0.145E-04 0.140E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.969E+01 0.230E+02   -.142E-13 0.000E+00 -.108E-11   0.336E+02 -.969E+01 -.230E+02   0.222E-02 -.463E-02 -.196E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004437     -0.003384     -1.024305
      4.15779      0.80017      8.00000         0.012702      0.001429     -0.939297
      2.77186      3.20067      8.00000         0.021023      0.012975     -1.058132
      5.54372      3.20067      8.00000        -0.011997     -0.002553     -1.479060
      5.54372      1.60033     10.26321         0.014467     -0.044502      1.184853
      2.77186      1.60033     10.26321        -0.013607      0.019984      1.008118
      6.92965      4.00083     10.26321         0.043761     -0.036014      1.178937
      4.15779      4.00083     10.26321        -0.058597      0.017648      1.117984
      8.26958      4.78528     12.75275        -0.000945      0.006475      0.000753
      5.50086      4.78017     12.66036        -0.000425      0.006866      0.000398
      6.88254      2.38131     12.67726        -0.000060      0.005835      0.000451
      4.11552      2.38402     12.66552        -0.000503      0.005385      0.000359
      8.24938      4.69437     14.77469        -0.000865      0.006422      0.001279
      0.71565      0.90853     15.38835        -0.000305      0.002253      0.002907
      1.61548      0.50210     15.40850        -0.000212      0.001180      0.004755
 -----------------------------------------------------------------------------------
    total drift:                               -0.000642      0.000180     -0.000537


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73765233 eV

  energy  without entropy=      -84.71353773  energy(sigma->0) =      -84.72559503
 d Force = 0.2396658E-04[ 0.232E-04, 0.247E-04]  d Energy = 0.2386765E-04 0.989E-07
 d Force =-0.4138211E+00[-0.414E+00,-0.414E+00]  d Ewald  =-0.4138211E+00-0.466E-08
 


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


    POTLOK:  cpu time      2.3136: real time      2.3141


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.228E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.5017
 eigenvalue spectrum of G is 35.6544 35.6544  0.8909  9.8070


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


      MLFF:  cpu time      0.0008: real time      0.0017
    WAVPRE:  cpu time      0.2816: real time      0.2818
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2914: real time      0.2914
     LOOP+:  cpu time     37.6683: real time     37.6791


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1855: real time      2.1859
     EDDAV:  cpu time      1.3081: real time      1.3084
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2810: real time      0.2811
    MIXING:  cpu time      0.0665: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time      3.9307: real time      3.9317

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.7105067E-05  (-0.1708912E-03)
 number of electron     133.0000009 magnetization       1.1183388
 augmentation part       38.4825889 magnetization       0.5774147

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009010 electrons x Angstroem
 Tr[quadrupol]      -642.628980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67031E-03    rms(broyden)= 0.66807E-03
  rms(prec ) = 0.68565E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77692564
  Ewald energy   TEWEN  =     28536.04291928
  -Hartree energ DENC   =    -38451.75650218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71218267
  PAW double counting   =     11454.95600013   -11150.43512009
  entropy T*S    EENTRO =        -0.02411616
  eigenvalues    EBANDS =      -484.58590816
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73765952 eV

  energy without entropy =      -84.71354335  energy(sigma->0) =      -84.72560144


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




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


    POTLOK:  cpu time      0.1014: real time      0.1014
    SETDIJ:  cpu time      2.1645: real time      2.1653
     EDDAV:  cpu time      1.3188: real time      1.3192
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2678: real time      0.2679
    MIXING:  cpu time      0.0656: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time      3.9187: real time      3.9201

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2054207E-05  (-0.2307806E-05)
 number of electron     133.0000009 magnetization       1.1183428
 augmentation part       38.4826109 magnetization       0.5774683

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009013 electrons x Angstroem
 Tr[quadrupol]      -642.629164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40325E-03    rms(broyden)= 0.40284E-03
  rms(prec ) = 0.42297E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8757
  0.8757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77700511
  Ewald energy   TEWEN  =     28536.04291928
  -Hartree energ DENC   =    -38451.76132304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71226746
  PAW double counting   =     11454.96356483   -11150.44271874
  entropy T*S    EENTRO =        -0.02411385
  eigenvalues    EBANDS =      -484.58122198
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73766157 eV

  energy without entropy =      -84.71354772  energy(sigma->0) =      -84.72560465


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.0994
    SETDIJ:  cpu time      2.1310: real time      2.1317
     EDDAV:  cpu time      1.3281: real time      1.3284
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.5590: real time      3.5601

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3013702E-07  (-0.7617319E-07)
 number of electron     133.0000009 magnetization       1.1183428
 augmentation part       38.4826109 magnetization       0.5774683

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009084 electrons x Angstroem
 Tr[quadrupol]      -642.629369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.209003 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77862297
  Ewald energy   TEWEN  =     28536.04291928
  -Hartree energ DENC   =    -38451.76446301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71224192
  PAW double counting   =     11454.96569697   -11150.44479206
  entropy T*S    EENTRO =        -0.02412096
  eigenvalues    EBANDS =      -484.57972607
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73766160 eV

  energy without entropy =      -84.71354064  energy(sigma->0) =      -84.72560112


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




 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 -73.5505       2 -73.5692       3 -73.5720       4 -73.5826       5 -73.9435
       6 -73.7816       7 -73.9324       8 -73.9461       9 -74.4388      10 -73.4767
      11 -73.5032      12 -73.4445      13 -76.5470      14 -76.9629      15 -39.8242
 
 
 
 E-fermi :   0.2380     XC(G=0):  -5.8503     alpha+bet : -5.8266

 val. band max:        0.2378419964   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2481221013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0102801049
 Fermi energy:         0.2380273176

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9889      1.00000
      2     -16.2531      1.00000
      3      -9.0162      1.00000
      4      -8.2021      1.00000
      5      -7.3805      1.00000
      6      -6.8980      1.00000
      7      -6.4437      1.00000
      8      -6.4036      1.00000
      9      -6.3968      1.00000
     10      -6.2375      1.00000
     11      -6.1756      1.00000
     12      -6.1710      1.00000
     13      -6.0259      1.00000
     14      -5.7696      1.00000
     15      -5.7406      1.00000
     16      -5.7204      1.00000
     17      -5.6729      1.00000
     18      -5.5563      1.00000
     19      -5.5210      1.00000
     20      -5.3670      1.00000
     21      -4.2186      1.00000
     22      -4.0001      1.00000
     23      -3.9650      1.00000
     24      -3.7991      1.00000
     25      -3.7799      1.00000
     26      -3.7435      1.00000
     27      -3.5914      1.00000
     28      -3.4610      1.00000
     29      -3.4586      1.00000
     30      -3.1499      1.00000
     31      -3.1377      1.00000
     32      -3.0313      1.00000
     33      -3.0265      1.00000
     34      -2.9479      1.00000
     35      -2.7290      1.00000
     36      -2.7050      1.00000
     37      -2.6636      1.00000
     38      -2.5165      1.00000
     39      -2.2200      1.00000
     40      -2.0917      1.00000
     41      -1.9851      1.00000
     42      -1.4969      1.00000
     43      -1.3414      1.00000
     44      -1.2554      1.00000
     45      -1.2466      1.00000
     46      -1.2079      1.00000
     47      -1.1965      1.00000
     48      -1.1711      1.00000
     49      -1.0092      1.00000
     50      -0.8510      1.00000
     51      -0.6127      1.00000
     52      -0.5395      1.00000
     53      -0.3892      1.00000
     54      -0.2034      1.00000
     55      -0.1753      1.00000
     56      -0.0924      1.00000
     57      -0.0304      1.00000
     58      -0.0196      1.00000
     59       0.0404      1.00000
     60       0.0768      1.00000
     61       0.2163      0.73085
     62       0.2378      0.50209
     63       0.2481      0.38762
     64       0.4139      0.00000
     65       0.4226      0.00000
     66       0.5064      0.00000
     67       0.5631      0.00000
     68       0.5653      0.00000
     69       0.5684      0.00000
     70       0.6293      0.00000
     71       1.1579      0.00000
     72       1.2369      0.00000
     73       1.3610      0.00000
     74       1.6536      0.00000
     75       2.7398      0.00000
     76       2.8901      0.00000
     77       2.9335      0.00000
     78       2.9670      0.00000
     79       2.9755      0.00000
     80       3.0126      0.00000
     81       4.5479      0.00000
     82       5.4538      0.00000
     83       5.8468      0.00000
     84       5.9778      0.00000
     85       6.0578      0.00000
     86       6.1392      0.00000
     87       6.2306      0.00000
     88       6.3014      0.00000
     89       6.4850      0.00000
     90       6.5929      0.00000
     91       6.9865      0.00000
     92       7.0687      0.00000
     93       7.8340      0.00000
     94       7.9801      0.00000
     95       8.6873      0.00000
     96       9.3521      0.00000
     97       9.6814      0.00000
     98       9.9683      0.00000
     99      10.0952      0.00000
    100      10.5224      0.00000
    101      10.7910      0.00000
    102      10.8969      0.00000
    103      11.0395      0.00000
    104      11.2440      0.00000
    105      11.3062      0.00000
    106      11.3157      0.00000
    107      11.3839      0.00000
    108      11.7007      0.00000
    109      11.8026      0.00000
    110      11.9717      0.00000
    111      12.1629      0.00000
    112      12.2231      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9880      1.00000
      2     -16.2558      1.00000
      3      -8.2266      1.00000
      4      -7.1893      1.00000
      5      -7.1382      1.00000
      6      -6.2264      1.00000
      7      -5.9159      1.00000
      8      -5.8092      1.00000
      9      -5.6666      1.00000
     10      -5.5316      1.00000
     11      -5.4474      1.00000
     12      -5.3327      1.00000
     13      -5.2967      1.00000
     14      -5.1573      1.00000
     15      -5.1013      1.00000
     16      -4.8553      1.00000
     17      -4.8316      1.00000
     18      -4.6143      1.00000
     19      -4.5416      1.00000
     20      -4.4435      1.00000
     21      -4.4159      1.00000
     22      -4.1063      1.00000
     23      -4.0728      1.00000
     24      -4.0100      1.00000
     25      -3.9734      1.00000
     26      -3.8946      1.00000
     27      -3.8489      1.00000
     28      -3.6164      1.00000
     29      -3.5365      1.00000
     30      -3.4150      1.00000
     31      -3.2751      1.00000
     32      -3.2067      1.00000
     33      -3.1737      1.00000
     34      -3.1143      1.00000
     35      -3.0216      1.00000
     36      -2.9403      1.00000
     37      -2.8810      1.00000
     38      -2.8483      1.00000
     39      -2.7792      1.00000
     40      -2.7468      1.00000
     41      -2.7204      1.00000
     42      -2.6157      1.00000
     43      -2.4854      1.00000
     44      -2.4354      1.00000
     45      -2.3588      1.00000
     46      -2.0661      1.00000
     47      -1.9898      1.00000
     48      -1.9775      1.00000
     49      -1.8967      1.00000
     50      -1.7031      1.00000
     51      -1.6719      1.00000
     52      -1.5727      1.00000
     53      -1.5615      1.00000
     54      -1.4597      1.00000
     55      -1.4145      1.00000
     56      -1.2949      1.00000
     57      -1.2764      1.00000
     58      -1.1496      1.00000
     59      -0.9773      1.00000
     60      -0.8403      1.00000
     61      -0.7372      1.00000
     62      -0.6599      1.00000
     63      -0.5991      1.00000
     64      -0.4251      1.00000
     65      -0.3056      1.00000
     66      -0.0452      1.00000
     67      -0.0138      1.00000
     68       0.1297      0.99891
     69       0.2157      0.73593
     70       0.2883      0.07770
     71       0.6757      0.00000
     72       1.6271      0.00000
     73       2.1793      0.00000
     74       2.2459      0.00000
     75       2.2832      0.00000
     76       3.0615      0.00000
     77       3.1467      0.00000
     78       4.4696      0.00000
     79       4.8155      0.00000
     80       4.9811      0.00000
     81       5.0259      0.00000
     82       5.7623      0.00000
     83       6.2761      0.00000
     84       7.0358      0.00000
     85       7.4116      0.00000
     86       7.5652      0.00000
     87       7.6264      0.00000
     88       7.6409      0.00000
     89       7.7028      0.00000
     90       8.1028      0.00000
     91       8.1587      0.00000
     92       8.1769      0.00000
     93       8.3447      0.00000
     94       8.8752      0.00000
     95       9.0830      0.00000
     96       9.5789      0.00000
     97       9.6377      0.00000
     98       9.6769      0.00000
     99       9.7634      0.00000
    100       9.9935      0.00000
    101      10.1024      0.00000
    102      10.1692      0.00000
    103      10.5534      0.00000
    104      10.7611      0.00000
    105      10.9253      0.00000
    106      11.1528      0.00000
    107      11.6244      0.00000
    108      11.6613      0.00000
    109      11.8961      0.00000
    110      12.2326      0.00000
    111      12.4758      0.00000
    112      12.6101      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9873      1.00000
      2     -16.2621      1.00000
      3      -8.2041      1.00000
      4      -7.1756      1.00000
      5      -7.1368      1.00000
      6      -6.1772      1.00000
      7      -5.9199      1.00000
      8      -5.8587      1.00000
      9      -5.5844      1.00000
     10      -5.4952      1.00000
     11      -5.4395      1.00000
     12      -5.3287      1.00000
     13      -5.3271      1.00000
     14      -5.1677      1.00000
     15      -5.1220      1.00000
     16      -4.8536      1.00000
     17      -4.8328      1.00000
     18      -4.5984      1.00000
     19      -4.5428      1.00000
     20      -4.4514      1.00000
     21      -4.4251      1.00000
     22      -4.1318      1.00000
     23      -4.0518      1.00000
     24      -4.0195      1.00000
     25      -3.9628      1.00000
     26      -3.9424      1.00000
     27      -3.8500      1.00000
     28      -3.6584      1.00000
     29      -3.5340      1.00000
     30      -3.4462      1.00000
     31      -3.2901      1.00000
     32      -3.2209      1.00000
     33      -3.2014      1.00000
     34      -3.1458      1.00000
     35      -3.0324      1.00000
     36      -2.8867      1.00000
     37      -2.8499      1.00000
     38      -2.8040      1.00000
     39      -2.7779      1.00000
     40      -2.7530      1.00000
     41      -2.7294      1.00000
     42      -2.6023      1.00000
     43      -2.5069      1.00000
     44      -2.4264      1.00000
     45      -2.3424      1.00000
     46      -2.0095      1.00000
     47      -1.9897      1.00000
     48      -1.9325      1.00000
     49      -1.8294      1.00000
     50      -1.7753      1.00000
     51      -1.6578      1.00000
     52      -1.5735      1.00000
     53      -1.5530      1.00000
     54      -1.4687      1.00000
     55      -1.4470      1.00000
     56      -1.3939      1.00000
     57      -1.2887      1.00000
     58      -1.1547      1.00000
     59      -1.1143      1.00000
     60      -0.7210      1.00000
     61      -0.7083      1.00000
     62      -0.6569      1.00000
     63      -0.6058      1.00000
     64      -0.4658      1.00000
     65      -0.2908      1.00000
     66      -0.0594      1.00000
     67       0.0021      1.00000
     68       0.1075      0.99989
     69       0.1888      0.91790
     70       0.3090      0.02230
     71       0.6460      0.00000
     72       1.6581      0.00000
     73       2.2168      0.00000
     74       2.2677      0.00000
     75       2.2931      0.00000
     76       3.1040      0.00000
     77       3.1447      0.00000
     78       4.2688      0.00000
     79       4.7622      0.00000
     80       4.9135      0.00000
     81       5.0852      0.00000
     82       5.7981      0.00000
     83       6.3978      0.00000
     84       6.8536      0.00000
     85       7.4273      0.00000
     86       7.5887      0.00000
     87       7.6490      0.00000
     88       7.6870      0.00000
     89       7.6967      0.00000
     90       7.9782      0.00000
     91       8.1291      0.00000
     92       8.2025      0.00000
     93       8.4823      0.00000
     94       8.8088      0.00000
     95       9.1669      0.00000
     96       9.5362      0.00000
     97       9.6235      0.00000
     98       9.6687      0.00000
     99       9.7528      0.00000
    100       9.9815      0.00000
    101      10.0796      0.00000
    102      10.3251      0.00000
    103      10.5390      0.00000
    104      10.7765      0.00000
    105      10.9911      0.00000
    106      11.2763      0.00000
    107      11.4956      0.00000
    108      11.7790      0.00000
    109      11.9319      0.00000
    110      12.2722      0.00000
    111      12.5574      0.00000
    112      12.6487      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9877      1.00000
      2     -16.2585      1.00000
      3      -8.2194      1.00000
      4      -7.1729      1.00000
      5      -7.1438      1.00000
      6      -6.1875      1.00000
      7      -5.9035      1.00000
      8      -5.8681      1.00000
      9      -5.6438      1.00000
     10      -5.5149      1.00000
     11      -5.4266      1.00000
     12      -5.3284      1.00000
     13      -5.2960      1.00000
     14      -5.1456      1.00000
     15      -5.1075      1.00000
     16      -4.8549      1.00000
     17      -4.8312      1.00000
     18      -4.6159      1.00000
     19      -4.5464      1.00000
     20      -4.4556      1.00000
     21      -4.4135      1.00000
     22      -4.1016      1.00000
     23      -4.0789      1.00000
     24      -4.0158      1.00000
     25      -3.9719      1.00000
     26      -3.9199      1.00000
     27      -3.8551      1.00000
     28      -3.6228      1.00000
     29      -3.5389      1.00000
     30      -3.4287      1.00000
     31      -3.2881      1.00000
     32      -3.2093      1.00000
     33      -3.1851      1.00000
     34      -3.1327      1.00000
     35      -3.0212      1.00000
     36      -2.8814      1.00000
     37      -2.8656      1.00000
     38      -2.8419      1.00000
     39      -2.7842      1.00000
     40      -2.7611      1.00000
     41      -2.7364      1.00000
     42      -2.6034      1.00000
     43      -2.4903      1.00000
     44      -2.4421      1.00000
     45      -2.3474      1.00000
     46      -2.0645      1.00000
     47      -1.9881      1.00000
     48      -1.9731      1.00000
     49      -1.8488      1.00000
     50      -1.6962      1.00000
     51      -1.6389      1.00000
     52      -1.5895      1.00000
     53      -1.5596      1.00000
     54      -1.4597      1.00000
     55      -1.4249      1.00000
     56      -1.3983      1.00000
     57      -1.2831      1.00000
     58      -1.1567      1.00000
     59      -1.0929      1.00000
     60      -0.7568      1.00000
     61      -0.7028      1.00000
     62      -0.6471      1.00000
     63      -0.5956      1.00000
     64      -0.4383      1.00000
     65      -0.3376      1.00000
     66      -0.0405      1.00000
     67       0.0119      1.00000
     68       0.1236      0.99939
     69       0.2069      0.81038
     70       0.2948      0.05405
     71       0.6157      0.00000
     72       1.6948      0.00000
     73       2.1719      0.00000
     74       2.2343      0.00000
     75       2.2892      0.00000
     76       3.0861      0.00000
     77       3.1551      0.00000
     78       4.4006      0.00000
     79       4.6704      0.00000
     80       4.9229      0.00000
     81       5.1164      0.00000
     82       5.6589      0.00000
     83       6.3570      0.00000
     84       6.9579      0.00000
     85       7.4880      0.00000
     86       7.5336      0.00000
     87       7.5887      0.00000
     88       7.6425      0.00000
     89       7.7172      0.00000
     90       8.0534      0.00000
     91       8.1644      0.00000
     92       8.1974      0.00000
     93       8.5391      0.00000
     94       8.9187      0.00000
     95       9.1329      0.00000
     96       9.5162      0.00000
     97       9.6503      0.00000
     98       9.7786      0.00000
     99       9.8329      0.00000
    100      10.0041      0.00000
    101      10.0578      0.00000
    102      10.3587      0.00000
    103      10.5272      0.00000
    104      10.8085      0.00000
    105      11.0808      0.00000
    106      11.3028      0.00000
    107      11.5424      0.00000
    108      11.6409      0.00000
    109      11.7377      0.00000
    110      12.2359      0.00000
    111      12.5100      0.00000
    112      12.6064      0.00000
 Fermi energy:         0.2380273176

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9821      1.00000
      2     -16.2417      1.00000
      3      -9.0010      1.00000
      4      -8.1961      1.00000
      5      -7.3733      1.00000
      6      -6.8527      1.00000
      7      -6.3758      1.00000
      8      -6.3221      1.00000
      9      -6.3102      1.00000
     10      -6.2069      1.00000
     11      -6.1438      1.00000
     12      -6.1382      1.00000
     13      -6.0044      1.00000
     14      -5.7482      1.00000
     15      -5.7220      1.00000
     16      -5.6887      1.00000
     17      -5.6540      1.00000
     18      -5.4996      1.00000
     19      -5.4659      1.00000
     20      -5.3315      1.00000
     21      -4.2011      1.00000
     22      -3.9772      1.00000
     23      -3.9428      1.00000
     24      -3.7364      1.00000
     25      -3.7193      1.00000
     26      -3.6781      1.00000
     27      -3.5056      1.00000
     28      -3.3438      1.00000
     29      -3.3393      1.00000
     30      -3.1035      1.00000
     31      -3.0862      1.00000
     32      -3.0013      1.00000
     33      -2.9979      1.00000
     34      -2.9066      1.00000
     35      -2.6660      1.00000
     36      -2.6359      1.00000
     37      -2.6115      1.00000
     38      -2.4858      1.00000
     39      -2.1913      1.00000
     40      -2.0669      1.00000
     41      -1.9565      1.00000
     42      -1.4622      1.00000
     43      -1.2651      1.00000
     44      -1.2099      1.00000
     45      -1.1811      1.00000
     46      -1.1560      1.00000
     47      -1.1394      1.00000
     48      -1.1255      1.00000
     49      -0.9357      1.00000
     50      -0.8118      1.00000
     51      -0.5796      1.00000
     52      -0.5141      1.00000
     53      -0.3510      1.00000
     54      -0.1350      1.00000
     55      -0.1110      1.00000
     56      -0.0405      1.00000
     57       0.0178      1.00000
     58       0.0287      1.00000
     59       0.1015      0.99994
     60       0.1416      0.99681
     61       0.3641      0.00018
     62       0.3705      0.00009
     63       0.3807      0.00003
     64       0.4544      0.00000
     65       0.4578      0.00000
     66       0.5577      0.00000
     67       0.6029      0.00000
     68       0.6418      0.00000
     69       0.6481      0.00000
     70       0.6561      0.00000
     71       1.1740      0.00000
     72       1.2435      0.00000
     73       1.3696      0.00000
     74       1.6690      0.00000
     75       2.7757      0.00000
     76       2.9409      0.00000
     77       2.9747      0.00000
     78       2.9979      0.00000
     79       3.0130      0.00000
     80       3.0635      0.00000
     81       4.5544      0.00000
     82       5.4673      0.00000
     83       5.8594      0.00000
     84       5.9972      0.00000
     85       6.0871      0.00000
     86       6.1976      0.00000
     87       6.2648      0.00000
     88       6.3274      0.00000
     89       6.5214      0.00000
     90       6.6407      0.00000
     91       7.0336      0.00000
     92       7.1177      0.00000
     93       7.8657      0.00000
     94       8.0044      0.00000
     95       8.7192      0.00000
     96       9.3646      0.00000
     97       9.6938      0.00000
     98       9.9810      0.00000
     99      10.1138      0.00000
    100      10.5332      0.00000
    101      10.8120      0.00000
    102      10.9142      0.00000
    103      11.0521      0.00000
    104      11.2616      0.00000
    105      11.3163      0.00000
    106      11.3234      0.00000
    107      11.4006      0.00000
    108      11.7133      0.00000
    109      11.8133      0.00000
    110      11.9834      0.00000
    111      12.1803      0.00000
    112      12.2390      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9812      1.00000
      2     -16.2444      1.00000
      3      -8.2211      1.00000
      4      -7.1696      1.00000
      5      -7.1166      1.00000
      6      -6.2158      1.00000
      7      -5.8972      1.00000
      8      -5.7880      1.00000
      9      -5.6424      1.00000
     10      -5.4796      1.00000
     11      -5.3932      1.00000
     12      -5.2883      1.00000
     13      -5.2595      1.00000
     14      -5.1114      1.00000
     15      -5.0582      1.00000
     16      -4.7698      1.00000
     17      -4.7329      1.00000
     18      -4.5562      1.00000
     19      -4.4993      1.00000
     20      -4.4105      1.00000
     21      -4.3785      1.00000
     22      -4.0758      1.00000
     23      -4.0017      1.00000
     24      -3.9470      1.00000
     25      -3.9211      1.00000
     26      -3.8384      1.00000
     27      -3.7852      1.00000
     28      -3.5716      1.00000
     29      -3.4828      1.00000
     30      -3.3858      1.00000
     31      -3.2373      1.00000
     32      -3.1582      1.00000
     33      -3.1472      1.00000
     34      -3.0705      1.00000
     35      -2.9953      1.00000
     36      -2.9007      1.00000
     37      -2.8405      1.00000
     38      -2.8171      1.00000
     39      -2.7421      1.00000
     40      -2.7106      1.00000
     41      -2.6922      1.00000
     42      -2.5680      1.00000
     43      -2.4398      1.00000
     44      -2.3676      1.00000
     45      -2.2816      1.00000
     46      -2.0159      1.00000
     47      -1.8971      1.00000
     48      -1.8731      1.00000
     49      -1.8487      1.00000
     50      -1.6562      1.00000
     51      -1.6381      1.00000
     52      -1.5450      1.00000
     53      -1.5000      1.00000
     54      -1.4245      1.00000
     55      -1.3605      1.00000
     56      -1.2519      1.00000
     57      -1.2365      1.00000
     58      -1.0915      1.00000
     59      -0.9150      1.00000
     60      -0.7924      1.00000
     61      -0.6771      1.00000
     62      -0.6133      1.00000
     63      -0.5168      1.00000
     64      -0.3726      1.00000
     65      -0.2493      1.00000
     66       0.0076      1.00000
     67       0.0448      1.00000
     68       0.1993      0.86303
     69       0.3365      0.00267
     70       0.3786      0.00003
     71       0.7230      0.00000
     72       1.6765      0.00000
     73       2.2321      0.00000
     74       2.3171      0.00000
     75       2.3446      0.00000
     76       3.0829      0.00000
     77       3.1828      0.00000
     78       4.4900      0.00000
     79       4.8375      0.00000
     80       5.0159      0.00000
     81       5.0545      0.00000
     82       5.7921      0.00000
     83       6.2855      0.00000
     84       7.0521      0.00000
     85       7.4264      0.00000
     86       7.6004      0.00000
     87       7.6511      0.00000
     88       7.6600      0.00000
     89       7.7268      0.00000
     90       8.1287      0.00000
     91       8.1846      0.00000
     92       8.2087      0.00000
     93       8.3717      0.00000
     94       8.9059      0.00000
     95       9.1030      0.00000
     96       9.5942      0.00000
     97       9.6618      0.00000
     98       9.6999      0.00000
     99       9.7873      0.00000
    100      10.0093      0.00000
    101      10.1196      0.00000
    102      10.1866      0.00000
    103      10.5654      0.00000
    104      10.7803      0.00000
    105      10.9556      0.00000
    106      11.1842      0.00000
    107      11.6397      0.00000
    108      11.6818      0.00000
    109      11.9158      0.00000
    110      12.2571      0.00000
    111      12.4992      0.00000
    112      12.6327      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9805      1.00000
      2     -16.2507      1.00000
      3      -8.1986      1.00000
      4      -7.1568      1.00000
      5      -7.1153      1.00000
      6      -6.1663      1.00000
      7      -5.8997      1.00000
      8      -5.8414      1.00000
      9      -5.5561      1.00000
     10      -5.4533      1.00000
     11      -5.3800      1.00000
     12      -5.2937      1.00000
     13      -5.2826      1.00000
     14      -5.1255      1.00000
     15      -5.0769      1.00000
     16      -4.7664      1.00000
     17      -4.7283      1.00000
     18      -4.5447      1.00000
     19      -4.4973      1.00000
     20      -4.4155      1.00000
     21      -4.3871      1.00000
     22      -4.1058      1.00000
     23      -3.9880      1.00000
     24      -3.9498      1.00000
     25      -3.9195      1.00000
     26      -3.8810      1.00000
     27      -3.7829      1.00000
     28      -3.6151      1.00000
     29      -3.4876      1.00000
     30      -3.4003      1.00000
     31      -3.2653      1.00000
     32      -3.1874      1.00000
     33      -3.1514      1.00000
     34      -3.0936      1.00000
     35      -3.0034      1.00000
     36      -2.8444      1.00000
     37      -2.8145      1.00000
     38      -2.7692      1.00000
     39      -2.7446      1.00000
     40      -2.7222      1.00000
     41      -2.6948      1.00000
     42      -2.5598      1.00000
     43      -2.4647      1.00000
     44      -2.3608      1.00000
     45      -2.2674      1.00000
     46      -1.9252      1.00000
     47      -1.8826      1.00000
     48      -1.8556      1.00000
     49      -1.7979      1.00000
     50      -1.7368      1.00000
     51      -1.6049      1.00000
     52      -1.5505      1.00000
     53      -1.4935      1.00000
     54      -1.4296      1.00000
     55      -1.4123      1.00000
     56      -1.3447      1.00000
     57      -1.2401      1.00000
     58      -1.0994      1.00000
     59      -1.0567      1.00000
     60      -0.6646      1.00000
     61      -0.6238      1.00000
     62      -0.6075      1.00000
     63      -0.5574      1.00000
     64      -0.4105      1.00000
     65      -0.2310      1.00000
     66      -0.0124      1.00000
     67       0.0643      1.00000
     68       0.1742      0.96449
     69       0.3095      0.02167
     70       0.3928      0.00001
     71       0.7052      0.00000
     72       1.7077      0.00000
     73       2.2717      0.00000
     74       2.3353      0.00000
     75       2.3503      0.00000
     76       3.1327      0.00000
     77       3.1724      0.00000
     78       4.2832      0.00000
     79       4.7879      0.00000
     80       4.9491      0.00000
     81       5.1159      0.00000
     82       5.8242      0.00000
     83       6.4101      0.00000
     84       6.8661      0.00000
     85       7.4420      0.00000
     86       7.6018      0.00000
     87       7.6868      0.00000
     88       7.7160      0.00000
     89       7.7258      0.00000
     90       8.0155      0.00000
     91       8.1522      0.00000
     92       8.2235      0.00000
     93       8.5084      0.00000
     94       8.8388      0.00000
     95       9.1912      0.00000
     96       9.5579      0.00000
     97       9.6516      0.00000
     98       9.6861      0.00000
     99       9.7747      0.00000
    100       9.9977      0.00000
    101      10.0977      0.00000
    102      10.3396      0.00000
    103      10.5496      0.00000
    104      10.7944      0.00000
    105      11.0176      0.00000
    106      11.3114      0.00000
    107      11.5209      0.00000
    108      11.7946      0.00000
    109      11.9487      0.00000
    110      12.2964      0.00000
    111      12.5815      0.00000
    112      12.6692      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9809      1.00000
      2     -16.2472      1.00000
      3      -8.2140      1.00000
      4      -7.1526      1.00000
      5      -7.1225      1.00000
      6      -6.1767      1.00000
      7      -5.8871      1.00000
      8      -5.8428      1.00000
      9      -5.6204      1.00000
     10      -5.4603      1.00000
     11      -5.3755      1.00000
     12      -5.2835      1.00000
     13      -5.2595      1.00000
     14      -5.1007      1.00000
     15      -5.0649      1.00000
     16      -4.7702      1.00000
     17      -4.7321      1.00000
     18      -4.5574      1.00000
     19      -4.5057      1.00000
     20      -4.4222      1.00000
     21      -4.3763      1.00000
     22      -4.0717      1.00000
     23      -4.0094      1.00000
     24      -3.9432      1.00000
     25      -3.9308      1.00000
     26      -3.8615      1.00000
     27      -3.7903      1.00000
     28      -3.5820      1.00000
     29      -3.4868      1.00000
     30      -3.3841      1.00000
     31      -3.2594      1.00000
     32      -3.1745      1.00000
     33      -3.1435      1.00000
     34      -3.0798      1.00000
     35      -2.9947      1.00000
     36      -2.8400      1.00000
     37      -2.8318      1.00000
     38      -2.8118      1.00000
     39      -2.7472      1.00000
     40      -2.7259      1.00000
     41      -2.7035      1.00000
     42      -2.5585      1.00000
     43      -2.4472      1.00000
     44      -2.3746      1.00000
     45      -2.2727      1.00000
     46      -2.0121      1.00000
     47      -1.8944      1.00000
     48      -1.8612      1.00000
     49      -1.8153      1.00000
     50      -1.6510      1.00000
     51      -1.5952      1.00000
     52      -1.5332      1.00000
     53      -1.5267      1.00000
     54      -1.4251      1.00000
     55      -1.3729      1.00000
     56      -1.3643      1.00000
     57      -1.2332      1.00000
     58      -1.1001      1.00000
     59      -1.0369      1.00000
     60      -0.6991      1.00000
     61      -0.6422      1.00000
     62      -0.5913      1.00000
     63      -0.5378      1.00000
     64      -0.3772      1.00000
     65      -0.2769      1.00000
     66       0.0103      1.00000
     67       0.0703      1.00000
     68       0.1912      0.90749
     69       0.3258      0.00652
     70       0.3855      0.00002
     71       0.6679      0.00000
     72       1.7450      0.00000
     73       2.2139      0.00000
     74       2.3149      0.00000
     75       2.3503      0.00000
     76       3.1121      0.00000
     77       3.1861      0.00000
     78       4.4188      0.00000
     79       4.6964      0.00000
     80       4.9518      0.00000
     81       5.1436      0.00000
     82       5.6914      0.00000
     83       6.3712      0.00000
     84       6.9717      0.00000
     85       7.5006      0.00000
     86       7.5480      0.00000
     87       7.6247      0.00000
     88       7.6741      0.00000
     89       7.7458      0.00000
     90       8.0915      0.00000
     91       8.1857      0.00000
     92       8.2209      0.00000
     93       8.5633      0.00000
     94       8.9506      0.00000
     95       9.1554      0.00000
     96       9.5337      0.00000
     97       9.6728      0.00000
     98       9.8088      0.00000
     99       9.8517      0.00000
    100      10.0251      0.00000
    101      10.0724      0.00000
    102      10.3716      0.00000
    103      10.5381      0.00000
    104      10.8266      0.00000
    105      11.1123      0.00000
    106      11.3310      0.00000
    107      11.5645      0.00000
    108      11.6593      0.00000
    109      11.7537      0.00000
    110      12.2600      0.00000
    111      12.5342      0.00000
    112      12.6308      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.042  -0.190  -0.003  -1.706  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.624   0.075  -0.070  -0.199  -0.003  -2.687  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.042   0.075   4.492   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.560   0.005   0.026   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.005   2.548   0.002   0.018   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.030   0.026   0.002   2.463   0.002  -0.020   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.687  -0.049   0.047   0.018   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.020   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.606   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.061   0.010   0.028   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.010   0.189   0.008   0.084  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.008   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.084   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.004   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.126        -0.027
    CHARGE:  cpu time      0.3994: real time      0.3995
    FORLOC:  cpu time      0.0139: real time      0.0139
    FORNL :  cpu time      1.9227: real time      1.9245
    STRESS:  cpu time      3.2920: real time      3.2926
    FORCOR:  cpu time      0.0457: real time      0.0457
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0832: real time      0.0832
    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   289.56963   289.56963   289.56963
  Ewald   35325.47613 35317.53427-42106.98293   129.60848   105.29525    99.51834
  Hartree 37514.74871 37532.94973-36595.88537    77.36432    53.94846    47.47798
  E(xc)    -592.07178  -592.22398  -598.17616     0.18118     0.22105     0.21271
  Local  -75158.35918-75176.29531 76258.61465  -193.25133  -147.10936  -134.41741
  n-local    -3.42255    -2.01114    -3.79193     3.94785     1.38404     1.35764
  augment   629.31081   629.16416   672.96619    -2.49933    -1.29733    -1.50940
  Kinetic  1975.34900  1981.64054  2093.68947   -15.68443   -12.35751   -12.68825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.39923   -19.67211    10.00354    -0.33327     0.08462    -0.04838
  in kB     -56.89170   -57.69197    29.33718    -0.97737     0.24816    -0.14188
  external pressure =      -28.42 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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.356E-01 0.192E+04   -.137E+00 -.413E-01 -.192E+04   0.902E-02 0.200E-02 -.120E+01   0.229E-03 0.311E-03 -.929E-02
   -.670E-01 0.827E-01 0.192E+04   0.136E+00 -.829E-01 -.192E+04   -.559E-01 0.102E-02 -.109E+01   -.233E-03 0.543E-03 -.947E-02
   0.760E-01 -.893E-01 0.192E+04   -.372E-01 0.141E+00 -.192E+04   -.180E-01 -.379E-01 -.128E+01   0.200E-03 -.528E-03 -.948E-02
   -.785E-02 0.196E-01 0.192E+04   0.345E-01 -.180E-01 -.192E+04   -.385E-01 -.389E-02 -.207E+01   -.210E-03 -.271E-03 -.998E-02
   0.484E+00 0.246E+01 0.216E+03   -.491E+00 -.275E+01 -.216E+03   0.218E-01 0.244E+00 0.101E+01   -.408E-05 -.169E-03 -.184E-01
   0.490E+00 -.853E+00 0.216E+03   -.443E+00 0.833E+00 -.216E+03   -.609E-01 0.400E-01 0.105E+01   0.739E-05 -.179E-04 -.185E-01
   -.255E+01 -.404E+00 0.214E+03   0.286E+01 0.621E+00 -.214E+03   -.265E+00 -.254E+00 0.997E+00   0.146E-03 0.134E-03 -.184E-01
   0.340E+01 -.435E+00 0.216E+03   -.361E+01 0.576E+00 -.216E+03   0.156E+00 -.123E+00 0.995E+00   -.149E-03 0.128E-03 -.184E-01
   0.157E+02 0.127E+02 -.133E+04   -.157E+02 -.127E+02 0.133E+04   -.232E-01 -.445E-01 -.108E+01   -.448E-03 0.501E-02 -.107E-01
   -.133E+02 0.435E+01 -.145E+04   0.132E+02 -.445E+01 0.145E+04   0.736E-01 0.107E+00 0.356E+00   -.678E-03 0.369E-02 -.988E-02
   -.794E+01 -.179E+02 -.145E+04   0.789E+01 0.181E+02 0.145E+04   0.557E-01 -.153E+00 0.116E+01   -.379E-03 0.287E-02 -.952E-02
   0.584E+01 -.888E+00 -.146E+04   -.580E+01 0.873E+00 0.146E+04   -.391E-01 0.173E-01 0.774E+00   -.818E-03 0.287E-02 -.100E-01
   0.122E+03 0.147E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.672E+01   -.139E-02 -.241E-02 0.236E-02
   -.703E+02 -.163E+03 -.135E+04   0.526E+02 0.204E+03 0.136E+04   0.176E+02 -.412E+02 -.157E+02   0.911E-04 -.110E-02 0.298E-02
   -.874E+02 0.258E+02 -.218E+03   0.948E+02 -.291E+02 0.218E+03   -.742E+01 0.322E+01 -.248E+00   0.284E-03 -.176E-03 0.547E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.968E+01 0.232E+02   -.426E-13 0.284E-13 -.142E-11   0.336E+02 -.969E+01 -.230E+02   -.335E-02 0.109E-01 -.146E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004479     -0.003379     -1.024204
      4.15779      0.80017      8.00000         0.012708      0.001415     -0.939208
      2.77186      3.20067      8.00000         0.020995      0.012915     -1.058129
      5.54372      3.20067      8.00000        -0.012014     -0.002614     -1.478994
      5.54372      1.60033     10.26321         0.014414     -0.044343      1.184837
      2.77186      1.60033     10.26321        -0.013656      0.020096      1.007985
      6.92965      4.00083     10.26321         0.043684     -0.035936      1.178804
      4.15779      4.00083     10.26321        -0.058619      0.017739      1.117733
      8.26955      4.78555     12.75270        -0.000955      0.006168      0.001122
      5.50082      4.78042     12.66037        -0.000368      0.006707      0.000453
      6.88249      2.38157     12.67728        -0.000006      0.005649      0.000304
      4.11547      2.38427     12.66552        -0.000428      0.005308      0.000327
      8.24939      4.69457     14.77465        -0.000802      0.006114      0.001416
      0.71567      0.90864     15.38840         0.000329      0.003066      0.003279
      1.61547      0.50214     15.40877        -0.000801      0.001095      0.004275
 -----------------------------------------------------------------------------------
    total drift:                               -0.000046     -0.000096     -0.000273


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73766160 eV

  energy  without entropy=      -84.71354064  energy(sigma->0) =      -84.72560112
 d Force = 0.9132158E-05[ 0.898E-05, 0.928E-05]  d Energy = 0.9269155E-05-0.137E-06
 d Force = 0.3030645E-01[ 0.303E-01, 0.303E-01]  d Ewald  = 0.3030645E-01-0.326E-09
 


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


    POTLOK:  cpu time      2.3192: real time      2.3203


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-05   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  29.5422
 eigenvalue spectrum of G is 73.4472 31.6184 31.6184  0.9103 10.1167


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2825: real time      0.2826
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2920: real time      0.2921
     LOOP+:  cpu time     22.4661: real time     22.4773


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1873: real time      2.1881
     EDDAV:  cpu time      1.3044: real time      1.3047
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2706: real time      0.2707
    MIXING:  cpu time      0.0669: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      3.9189: real time      3.9202

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.7190065E-05  (-0.3182529E-03)
 number of electron     133.0000009 magnetization       1.1183356
 augmentation part       38.4825916 magnetization       0.5775294

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008944 electrons x Angstroem
 Tr[quadrupol]      -642.639002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14772E-02    rms(broyden)= 0.14716E-02
  rms(prec ) = 0.15507E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77542648
  Ewald energy   TEWEN  =     28535.23116955
  -Hartree energ DENC   =    -38450.95806093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71187772
  PAW double counting   =     11454.96405589   -11150.44318740
  entropy T*S    EENTRO =        -0.02410218
  eigenvalues    EBANDS =      -484.57080724
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73766876 eV

  energy without entropy =      -84.71356659  energy(sigma->0) =      -84.72561767


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




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


    POTLOK:  cpu time      0.0987: real time      0.0987
    SETDIJ:  cpu time      2.1915: real time      2.1924
     EDDAV:  cpu time      1.2970: real time      1.2997
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2904: real time      0.2907
    MIXING:  cpu time      0.0669: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      3.9451: real time      3.9489

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.7671668E-05  (-0.6816334E-05)
 number of electron     133.0000009 magnetization       1.1183608
 augmentation part       38.4826736 magnetization       0.5771773

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009457 electrons x Angstroem
 Tr[quadrupol]      -642.639031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19354E-02    rms(broyden)= 0.19351E-02
  rms(prec ) = 0.25746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3387
  0.3387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78723979
  Ewald energy   TEWEN  =     28535.23116955
  -Hartree energ DENC   =    -38450.94560290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71184610
  PAW double counting   =     11454.92829523   -11150.40729408
  entropy T*S    EENTRO =        -0.02415551
  eigenvalues    EBANDS =      -484.59513397
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73767643 eV

  energy without entropy =      -84.71352092  energy(sigma->0) =      -84.72559868


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.1901: real time      2.1912
     EDDAV:  cpu time      1.3345: real time      1.3366
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2737: real time      0.2739
    MIXING:  cpu time      0.0686: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time      3.9683: real time      3.9718

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2840156E-05  (-0.4020338E-05)
 number of electron     133.0000009 magnetization       1.1183671
 augmentation part       38.4825988 magnetization       0.5775603

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008786 electrons x Angstroem
 Tr[quadrupol]      -642.639032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.202176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12502E-02    rms(broyden)= 0.12500E-02
  rms(prec ) = 0.16593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  1.0720  0.1992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77179695
  Ewald energy   TEWEN  =     28535.23116955
  -Hartree energ DENC   =    -38450.96112085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71194342
  PAW double counting   =     11454.92977676   -11150.40870571
  entropy T*S    EENTRO =        -0.02409106
  eigenvalues    EBANDS =      -484.56440202
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73767359 eV

  energy without entropy =      -84.71358254  energy(sigma->0) =      -84.72562807


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      2.2122: real time      2.2127
     EDDAV:  cpu time      1.3054: real time      1.3058
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2837: real time      0.2837
    MIXING:  cpu time      0.0697: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time      3.9734: real time      3.9745

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1323497E-05  (-0.9380958E-06)
 number of electron     133.0000009 magnetization       1.1183366
 augmentation part       38.4825638 magnetization       0.5775831

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009122 electrons x Angstroem
 Tr[quadrupol]      -642.639337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.209901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54358E-03    rms(broyden)= 0.54345E-03
  rms(prec ) = 0.61508E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7150
  1.4713  0.4838  0.1898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77952032
  Ewald energy   TEWEN  =     28535.23116955
  -Hartree energ DENC   =    -38450.96091189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71186418
  PAW double counting   =     11454.92047326   -11150.39922067
  entropy T*S    EENTRO =        -0.02410974
  eigenvalues    EBANDS =      -484.57241664
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73767227 eV

  energy without entropy =      -84.71356253  energy(sigma->0) =      -84.72561740


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.1965: real time      2.1970
     EDDAV:  cpu time      1.3314: real time      1.3318
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2699: real time      0.2699
    MIXING:  cpu time      0.0705: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time      3.9700: real time      3.9710

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1128865E-06  (-0.2229502E-06)
 number of electron     133.0000009 magnetization       1.1183588
 augmentation part       38.4826295 magnetization       0.5772411

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008995 electrons x Angstroem
 Tr[quadrupol]      -642.639032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.206990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54553E-03    rms(broyden)= 0.54549E-03
  rms(prec ) = 0.62192E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8740
  2.2094  0.7955  0.1831  0.3082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77660993
  Ewald energy   TEWEN  =     28535.23116955
  -Hartree energ DENC   =    -38450.95642530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71198728
  PAW double counting   =     11454.90088737   -11150.37963443
  entropy T*S    EENTRO =        -0.02411988
  eigenvalues    EBANDS =      -484.57410627
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73767238 eV

  energy without entropy =      -84.71355250  energy(sigma->0) =      -84.72561244


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




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


    POTLOK:  cpu time      0.0992: real time      0.0992
    SETDIJ:  cpu time      2.1987: real time      2.1992
     EDDAV:  cpu time      1.3306: real time      1.3333
       DOS:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.6291: real time      3.6323

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.6433402E-07  (-0.8487062E-07)
 number of electron     133.0000009 magnetization       1.1183588
 augmentation part       38.4826295 magnetization       0.5772411

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009068 electrons x Angstroem
 Tr[quadrupol]      -642.639280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.208648 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77826822
  Ewald energy   TEWEN  =     28535.23116955
  -Hartree energ DENC   =    -38450.96066666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71199216
  PAW double counting   =     11454.89305505   -11150.37173921
  entropy T*S    EENTRO =        -0.02411116
  eigenvalues    EBANDS =      -484.57159977
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73767245 eV

  energy without entropy =      -84.71356129  energy(sigma->0) =      -84.72561687


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




 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 -73.5507       2 -73.5693       3 -73.5721       4 -73.5827       5 -73.9435
       6 -73.7818       7 -73.9323       8 -73.9461       9 -74.4386      10 -73.4764
      11 -73.5030      12 -73.4444      13 -76.5463      14 -76.9626      15 -39.8243
 
 
 
 E-fermi :   0.2380     XC(G=0):  -5.8526     alpha+bet : -5.8266

 val. band max:        0.2378231865   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2480984791   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0102752926
 Fermi energy:         0.2379884862

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9889      1.00000
      2     -16.2525      1.00000
      3      -9.0161      1.00000
      4      -8.2019      1.00000
      5      -7.3804      1.00000
      6      -6.8980      1.00000
      7      -6.4436      1.00000
      8      -6.4036      1.00000
      9      -6.3968      1.00000
     10      -6.2373      1.00000
     11      -6.1756      1.00000
     12      -6.1710      1.00000
     13      -6.0257      1.00000
     14      -5.7694      1.00000
     15      -5.7405      1.00000
     16      -5.7202      1.00000
     17      -5.6728      1.00000
     18      -5.5562      1.00000
     19      -5.5209      1.00000
     20      -5.3668      1.00000
     21      -4.2185      1.00000
     22      -4.0000      1.00000
     23      -3.9649      1.00000
     24      -3.7991      1.00000
     25      -3.7799      1.00000
     26      -3.7436      1.00000
     27      -3.5914      1.00000
     28      -3.4610      1.00000
     29      -3.4585      1.00000
     30      -3.1499      1.00000
     31      -3.1377      1.00000
     32      -3.0312      1.00000
     33      -3.0264      1.00000
     34      -2.9480      1.00000
     35      -2.7289      1.00000
     36      -2.7050      1.00000
     37      -2.6636      1.00000
     38      -2.5162      1.00000
     39      -2.2198      1.00000
     40      -2.0917      1.00000
     41      -1.9849      1.00000
     42      -1.4968      1.00000
     43      -1.3413      1.00000
     44      -1.2553      1.00000
     45      -1.2466      1.00000
     46      -1.2079      1.00000
     47      -1.1966      1.00000
     48      -1.1710      1.00000
     49      -1.0091      1.00000
     50      -0.8508      1.00000
     51      -0.6126      1.00000
     52      -0.5393      1.00000
     53      -0.3892      1.00000
     54      -0.2034      1.00000
     55      -0.1753      1.00000
     56      -0.0924      1.00000
     57      -0.0304      1.00000
     58      -0.0196      1.00000
     59       0.0404      1.00000
     60       0.0767      1.00000
     61       0.2163      0.73039
     62       0.2378      0.50187
     63       0.2481      0.38746
     64       0.4141      0.00000
     65       0.4227      0.00000
     66       0.5064      0.00000
     67       0.5630      0.00000
     68       0.5652      0.00000
     69       0.5683      0.00000
     70       0.6295      0.00000
     71       1.1579      0.00000
     72       1.2370      0.00000
     73       1.3610      0.00000
     74       1.6536      0.00000
     75       2.7398      0.00000
     76       2.8900      0.00000
     77       2.9336      0.00000
     78       2.9670      0.00000
     79       2.9754      0.00000
     80       3.0125      0.00000
     81       4.5489      0.00000
     82       5.4585      0.00000
     83       5.8522      0.00000
     84       5.9787      0.00000
     85       6.0578      0.00000
     86       6.1391      0.00000
     87       6.2322      0.00000
     88       6.3016      0.00000
     89       6.4950      0.00000
     90       6.5937      0.00000
     91       6.9895      0.00000
     92       7.0688      0.00000
     93       7.8397      0.00000
     94       7.9874      0.00000
     95       8.6925      0.00000
     96       9.3540      0.00000
     97       9.6811      0.00000
     98       9.9696      0.00000
     99      10.0957      0.00000
    100      10.5229      0.00000
    101      10.7932      0.00000
    102      10.8989      0.00000
    103      11.0404      0.00000
    104      11.2470      0.00000
    105      11.3076      0.00000
    106      11.3169      0.00000
    107      11.3897      0.00000
    108      11.7042      0.00000
    109      11.8062      0.00000
    110      11.9773      0.00000
    111      12.1691      0.00000
    112      12.2323      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9880      1.00000
      2     -16.2552      1.00000
      3      -8.2264      1.00000
      4      -7.1892      1.00000
      5      -7.1382      1.00000
      6      -6.2260      1.00000
      7      -5.9158      1.00000
      8      -5.8091      1.00000
      9      -5.6663      1.00000
     10      -5.5317      1.00000
     11      -5.4473      1.00000
     12      -5.3328      1.00000
     13      -5.2967      1.00000
     14      -5.1572      1.00000
     15      -5.1012      1.00000
     16      -4.8553      1.00000
     17      -4.8316      1.00000
     18      -4.6142      1.00000
     19      -4.5415      1.00000
     20      -4.4434      1.00000
     21      -4.4158      1.00000
     22      -4.1063      1.00000
     23      -4.0727      1.00000
     24      -4.0100      1.00000
     25      -3.9733      1.00000
     26      -3.8945      1.00000
     27      -3.8487      1.00000
     28      -3.6163      1.00000
     29      -3.5364      1.00000
     30      -3.4149      1.00000
     31      -3.2748      1.00000
     32      -3.2068      1.00000
     33      -3.1736      1.00000
     34      -3.1141      1.00000
     35      -3.0216      1.00000
     36      -2.9403      1.00000
     37      -2.8811      1.00000
     38      -2.8483      1.00000
     39      -2.7792      1.00000
     40      -2.7468      1.00000
     41      -2.7203      1.00000
     42      -2.6157      1.00000
     43      -2.4853      1.00000
     44      -2.4354      1.00000
     45      -2.3589      1.00000
     46      -2.0660      1.00000
     47      -1.9897      1.00000
     48      -1.9775      1.00000
     49      -1.8965      1.00000
     50      -1.7031      1.00000
     51      -1.6718      1.00000
     52      -1.5727      1.00000
     53      -1.5616      1.00000
     54      -1.4597      1.00000
     55      -1.4145      1.00000
     56      -1.2950      1.00000
     57      -1.2763      1.00000
     58      -1.1495      1.00000
     59      -0.9773      1.00000
     60      -0.8402      1.00000
     61      -0.7372      1.00000
     62      -0.6599      1.00000
     63      -0.5991      1.00000
     64      -0.4250      1.00000
     65      -0.3057      1.00000
     66      -0.0452      1.00000
     67      -0.0138      1.00000
     68       0.1297      0.99891
     69       0.2157      0.73624
     70       0.2882      0.07777
     71       0.6757      0.00000
     72       1.6270      0.00000
     73       2.1793      0.00000
     74       2.2458      0.00000
     75       2.2832      0.00000
     76       3.0615      0.00000
     77       3.1467      0.00000
     78       4.4698      0.00000
     79       4.8157      0.00000
     80       4.9810      0.00000
     81       5.0261      0.00000
     82       5.7625      0.00000
     83       6.2774      0.00000
     84       7.0423      0.00000
     85       7.4175      0.00000
     86       7.5652      0.00000
     87       7.6289      0.00000
     88       7.6443      0.00000
     89       7.7089      0.00000
     90       8.1104      0.00000
     91       8.1614      0.00000
     92       8.1903      0.00000
     93       8.3475      0.00000
     94       8.8771      0.00000
     95       9.0872      0.00000
     96       9.5827      0.00000
     97       9.6440      0.00000
     98       9.6834      0.00000
     99       9.7669      0.00000
    100       9.9981      0.00000
    101      10.1094      0.00000
    102      10.1739      0.00000
    103      10.5556      0.00000
    104      10.7659      0.00000
    105      10.9408      0.00000
    106      11.1686      0.00000
    107      11.6273      0.00000
    108      11.6688      0.00000
    109      11.9027      0.00000
    110      12.2374      0.00000
    111      12.4803      0.00000
    112      12.6175      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9873      1.00000
      2     -16.2614      1.00000
      3      -8.2039      1.00000
      4      -7.1755      1.00000
      5      -7.1367      1.00000
      6      -6.1768      1.00000
      7      -5.9198      1.00000
      8      -5.8586      1.00000
      9      -5.5842      1.00000
     10      -5.4952      1.00000
     11      -5.4394      1.00000
     12      -5.3287      1.00000
     13      -5.3271      1.00000
     14      -5.1676      1.00000
     15      -5.1219      1.00000
     16      -4.8536      1.00000
     17      -4.8328      1.00000
     18      -4.5983      1.00000
     19      -4.5428      1.00000
     20      -4.4514      1.00000
     21      -4.4250      1.00000
     22      -4.1317      1.00000
     23      -4.0518      1.00000
     24      -4.0195      1.00000
     25      -3.9628      1.00000
     26      -3.9423      1.00000
     27      -3.8499      1.00000
     28      -3.6583      1.00000
     29      -3.5339      1.00000
     30      -3.4461      1.00000
     31      -3.2899      1.00000
     32      -3.2208      1.00000
     33      -3.2014      1.00000
     34      -3.1458      1.00000
     35      -3.0323      1.00000
     36      -2.8867      1.00000
     37      -2.8499      1.00000
     38      -2.8040      1.00000
     39      -2.7779      1.00000
     40      -2.7530      1.00000
     41      -2.7295      1.00000
     42      -2.6023      1.00000
     43      -2.5069      1.00000
     44      -2.4264      1.00000
     45      -2.3424      1.00000
     46      -2.0094      1.00000
     47      -1.9896      1.00000
     48      -1.9325      1.00000
     49      -1.8293      1.00000
     50      -1.7752      1.00000
     51      -1.6577      1.00000
     52      -1.5734      1.00000
     53      -1.5530      1.00000
     54      -1.4687      1.00000
     55      -1.4469      1.00000
     56      -1.3939      1.00000
     57      -1.2887      1.00000
     58      -1.1547      1.00000
     59      -1.1141      1.00000
     60      -0.7210      1.00000
     61      -0.7083      1.00000
     62      -0.6568      1.00000
     63      -0.6056      1.00000
     64      -0.4658      1.00000
     65      -0.2908      1.00000
     66      -0.0594      1.00000
     67       0.0021      1.00000
     68       0.1075      0.99989
     69       0.1888      0.91793
     70       0.3090      0.02233
     71       0.6459      0.00000
     72       1.6580      0.00000
     73       2.2168      0.00000
     74       2.2676      0.00000
     75       2.2931      0.00000
     76       3.1040      0.00000
     77       3.1447      0.00000
     78       4.2693      0.00000
     79       4.7623      0.00000
     80       4.9135      0.00000
     81       5.0852      0.00000
     82       5.7983      0.00000
     83       6.3991      0.00000
     84       6.8576      0.00000
     85       7.4329      0.00000
     86       7.5935      0.00000
     87       7.6500      0.00000
     88       7.6896      0.00000
     89       7.7045      0.00000
     90       7.9955      0.00000
     91       8.1298      0.00000
     92       8.2038      0.00000
     93       8.4847      0.00000
     94       8.8113      0.00000
     95       9.1751      0.00000
     96       9.5441      0.00000
     97       9.6302      0.00000
     98       9.6709      0.00000
     99       9.7563      0.00000
    100       9.9884      0.00000
    101      10.0832      0.00000
    102      10.3311      0.00000
    103      10.5418      0.00000
    104      10.7804      0.00000
    105      11.0039      0.00000
    106      11.2949      0.00000
    107      11.5055      0.00000
    108      11.7821      0.00000
    109      11.9349      0.00000
    110      12.2765      0.00000
    111      12.5657      0.00000
    112      12.6551      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9877      1.00000
      2     -16.2579      1.00000
      3      -8.2192      1.00000
      4      -7.1728      1.00000
      5      -7.1437      1.00000
      6      -6.1871      1.00000
      7      -5.9033      1.00000
      8      -5.8680      1.00000
      9      -5.6435      1.00000
     10      -5.5148      1.00000
     11      -5.4265      1.00000
     12      -5.3284      1.00000
     13      -5.2959      1.00000
     14      -5.1455      1.00000
     15      -5.1074      1.00000
     16      -4.8548      1.00000
     17      -4.8312      1.00000
     18      -4.6159      1.00000
     19      -4.5464      1.00000
     20      -4.4556      1.00000
     21      -4.4134      1.00000
     22      -4.1015      1.00000
     23      -4.0788      1.00000
     24      -4.0158      1.00000
     25      -3.9719      1.00000
     26      -3.9198      1.00000
     27      -3.8552      1.00000
     28      -3.6226      1.00000
     29      -3.5389      1.00000
     30      -3.4287      1.00000
     31      -3.2879      1.00000
     32      -3.2093      1.00000
     33      -3.1852      1.00000
     34      -3.1327      1.00000
     35      -3.0212      1.00000
     36      -2.8815      1.00000
     37      -2.8656      1.00000
     38      -2.8419      1.00000
     39      -2.7841      1.00000
     40      -2.7611      1.00000
     41      -2.7365      1.00000
     42      -2.6034      1.00000
     43      -2.4904      1.00000
     44      -2.4420      1.00000
     45      -2.3473      1.00000
     46      -2.0644      1.00000
     47      -1.9881      1.00000
     48      -1.9731      1.00000
     49      -1.8486      1.00000
     50      -1.6961      1.00000
     51      -1.6389      1.00000
     52      -1.5895      1.00000
     53      -1.5596      1.00000
     54      -1.4597      1.00000
     55      -1.4248      1.00000
     56      -1.3981      1.00000
     57      -1.2832      1.00000
     58      -1.1567      1.00000
     59      -1.0927      1.00000
     60      -0.7567      1.00000
     61      -0.7028      1.00000
     62      -0.6470      1.00000
     63      -0.5956      1.00000
     64      -0.4383      1.00000
     65      -0.3376      1.00000
     66      -0.0406      1.00000
     67       0.0118      1.00000
     68       0.1235      0.99940
     69       0.2069      0.81067
     70       0.2949      0.05375
     71       0.6159      0.00000
     72       1.6948      0.00000
     73       2.1719      0.00000
     74       2.2343      0.00000
     75       2.2892      0.00000
     76       3.0861      0.00000
     77       3.1551      0.00000
     78       4.4012      0.00000
     79       4.6705      0.00000
     80       4.9229      0.00000
     81       5.1164      0.00000
     82       5.6590      0.00000
     83       6.3583      0.00000
     84       6.9628      0.00000
     85       7.4917      0.00000
     86       7.5390      0.00000
     87       7.5896      0.00000
     88       7.6450      0.00000
     89       7.7280      0.00000
     90       8.0710      0.00000
     91       8.1654      0.00000
     92       8.1977      0.00000
     93       8.5394      0.00000
     94       8.9216      0.00000
     95       9.1436      0.00000
     96       9.5179      0.00000
     97       9.6531      0.00000
     98       9.7881      0.00000
     99       9.8382      0.00000
    100      10.0074      0.00000
    101      10.0634      0.00000
    102      10.3651      0.00000
    103      10.5291      0.00000
    104      10.8128      0.00000
    105      11.0962      0.00000
    106      11.3162      0.00000
    107      11.5524      0.00000
    108      11.6463      0.00000
    109      11.7408      0.00000
    110      12.2397      0.00000
    111      12.5154      0.00000
    112      12.6144      0.00000
 Fermi energy:         0.2379884862

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9821      1.00000
      2     -16.2411      1.00000
      3      -9.0009      1.00000
      4      -8.1959      1.00000
      5      -7.3732      1.00000
      6      -6.8527      1.00000
      7      -6.3757      1.00000
      8      -6.3221      1.00000
      9      -6.3101      1.00000
     10      -6.2068      1.00000
     11      -6.1438      1.00000
     12      -6.1382      1.00000
     13      -6.0042      1.00000
     14      -5.7481      1.00000
     15      -5.7219      1.00000
     16      -5.6885      1.00000
     17      -5.6538      1.00000
     18      -5.4995      1.00000
     19      -5.4658      1.00000
     20      -5.3314      1.00000
     21      -4.2010      1.00000
     22      -3.9771      1.00000
     23      -3.9427      1.00000
     24      -3.7364      1.00000
     25      -3.7193      1.00000
     26      -3.6782      1.00000
     27      -3.5056      1.00000
     28      -3.3438      1.00000
     29      -3.3393      1.00000
     30      -3.1035      1.00000
     31      -3.0862      1.00000
     32      -3.0013      1.00000
     33      -2.9979      1.00000
     34      -2.9066      1.00000
     35      -2.6659      1.00000
     36      -2.6359      1.00000
     37      -2.6115      1.00000
     38      -2.4855      1.00000
     39      -2.1911      1.00000
     40      -2.0669      1.00000
     41      -1.9563      1.00000
     42      -1.4621      1.00000
     43      -1.2650      1.00000
     44      -1.2099      1.00000
     45      -1.1811      1.00000
     46      -1.1560      1.00000
     47      -1.1394      1.00000
     48      -1.1256      1.00000
     49      -0.9356      1.00000
     50      -0.8117      1.00000
     51      -0.5796      1.00000
     52      -0.5140      1.00000
     53      -0.3510      1.00000
     54      -0.1350      1.00000
     55      -0.1111      1.00000
     56      -0.0406      1.00000
     57       0.0179      1.00000
     58       0.0287      1.00000
     59       0.1015      0.99994
     60       0.1415      0.99682
     61       0.3642      0.00018
     62       0.3705      0.00009
     63       0.3807      0.00003
     64       0.4545      0.00000
     65       0.4579      0.00000
     66       0.5577      0.00000
     67       0.6029      0.00000
     68       0.6417      0.00000
     69       0.6480      0.00000
     70       0.6561      0.00000
     71       1.1740      0.00000
     72       1.2435      0.00000
     73       1.3696      0.00000
     74       1.6690      0.00000
     75       2.7757      0.00000
     76       2.9407      0.00000
     77       2.9749      0.00000
     78       2.9979      0.00000
     79       3.0129      0.00000
     80       3.0634      0.00000
     81       4.5544      0.00000
     82       5.4614      0.00000
     83       5.8516      0.00000
     84       5.9962      0.00000
     85       6.0869      0.00000
     86       6.1975      0.00000
     87       6.2620      0.00000
     88       6.3269      0.00000
     89       6.5030      0.00000
     90       6.6395      0.00000
     91       7.0283      0.00000
     92       7.1170      0.00000
     93       7.8548      0.00000
     94       7.9965      0.00000
     95       8.7090      0.00000
     96       9.3624      0.00000
     97       9.6934      0.00000
     98       9.9798      0.00000
     99      10.1132      0.00000
    100      10.5328      0.00000
    101      10.8074      0.00000
    102      10.9113      0.00000
    103      11.0512      0.00000
    104      11.2569      0.00000
    105      11.3141      0.00000
    106      11.3217      0.00000
    107      11.3914      0.00000
    108      11.7082      0.00000
    109      11.8083      0.00000
    110      11.9757      0.00000
    111      12.1705      0.00000
    112      12.2256      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9812      1.00000
      2     -16.2438      1.00000
      3      -8.2209      1.00000
      4      -7.1695      1.00000
      5      -7.1165      1.00000
      6      -6.2154      1.00000
      7      -5.8971      1.00000
      8      -5.7879      1.00000
      9      -5.6421      1.00000
     10      -5.4796      1.00000
     11      -5.3932      1.00000
     12      -5.2883      1.00000
     13      -5.2595      1.00000
     14      -5.1113      1.00000
     15      -5.0581      1.00000
     16      -4.7698      1.00000
     17      -4.7330      1.00000
     18      -4.5561      1.00000
     19      -4.4993      1.00000
     20      -4.4104      1.00000
     21      -4.3785      1.00000
     22      -4.0758      1.00000
     23      -4.0016      1.00000
     24      -3.9470      1.00000
     25      -3.9211      1.00000
     26      -3.8382      1.00000
     27      -3.7850      1.00000
     28      -3.5715      1.00000
     29      -3.4828      1.00000
     30      -3.3857      1.00000
     31      -3.2372      1.00000
     32      -3.1582      1.00000
     33      -3.1471      1.00000
     34      -3.0704      1.00000
     35      -2.9953      1.00000
     36      -2.9007      1.00000
     37      -2.8406      1.00000
     38      -2.8170      1.00000
     39      -2.7421      1.00000
     40      -2.7106      1.00000
     41      -2.6922      1.00000
     42      -2.5680      1.00000
     43      -2.4397      1.00000
     44      -2.3676      1.00000
     45      -2.2817      1.00000
     46      -2.0158      1.00000
     47      -1.8970      1.00000
     48      -1.8730      1.00000
     49      -1.8486      1.00000
     50      -1.6562      1.00000
     51      -1.6380      1.00000
     52      -1.5450      1.00000
     53      -1.5001      1.00000
     54      -1.4245      1.00000
     55      -1.3604      1.00000
     56      -1.2518      1.00000
     57      -1.2365      1.00000
     58      -1.0914      1.00000
     59      -0.9149      1.00000
     60      -0.7922      1.00000
     61      -0.6772      1.00000
     62      -0.6133      1.00000
     63      -0.5169      1.00000
     64      -0.3725      1.00000
     65      -0.2494      1.00000
     66       0.0076      1.00000
     67       0.0447      1.00000
     68       0.1993      0.86289
     69       0.3365      0.00267
     70       0.3786      0.00004
     71       0.7230      0.00000
     72       1.6764      0.00000
     73       2.2320      0.00000
     74       2.3171      0.00000
     75       2.3446      0.00000
     76       3.0829      0.00000
     77       3.1828      0.00000
     78       4.4901      0.00000
     79       4.8376      0.00000
     80       5.0157      0.00000
     81       5.0546      0.00000
     82       5.7921      0.00000
     83       6.2848      0.00000
     84       7.0420      0.00000
     85       7.4176      0.00000
     86       7.5998      0.00000
     87       7.6434      0.00000
     88       7.6586      0.00000
     89       7.7180      0.00000
     90       8.1151      0.00000
     91       8.1744      0.00000
     92       8.1913      0.00000
     93       8.3671      0.00000
     94       8.9021      0.00000
     95       9.0969      0.00000
     96       9.5886      0.00000
     97       9.6503      0.00000
     98       9.6885      0.00000
     99       9.7815      0.00000
    100      10.0032      0.00000
    101      10.1106      0.00000
    102      10.1792      0.00000
    103      10.5627      0.00000
    104      10.7729      0.00000
    105      10.9296      0.00000
    106      11.1569      0.00000
    107      11.6350      0.00000
    108      11.6703      0.00000
    109      11.9057      0.00000
    110      12.2478      0.00000
    111      12.4924      0.00000
    112      12.6192      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9805      1.00000
      2     -16.2501      1.00000
      3      -8.1984      1.00000
      4      -7.1567      1.00000
      5      -7.1152      1.00000
      6      -6.1658      1.00000
      7      -5.8996      1.00000
      8      -5.8413      1.00000
      9      -5.5558      1.00000
     10      -5.4533      1.00000
     11      -5.3800      1.00000
     12      -5.2937      1.00000
     13      -5.2826      1.00000
     14      -5.1254      1.00000
     15      -5.0768      1.00000
     16      -4.7664      1.00000
     17      -4.7283      1.00000
     18      -4.5446      1.00000
     19      -4.4972      1.00000
     20      -4.4155      1.00000
     21      -4.3869      1.00000
     22      -4.1058      1.00000
     23      -3.9879      1.00000
     24      -3.9498      1.00000
     25      -3.9194      1.00000
     26      -3.8809      1.00000
     27      -3.7828      1.00000
     28      -3.6149      1.00000
     29      -3.4875      1.00000
     30      -3.4002      1.00000
     31      -3.2651      1.00000
     32      -3.1874      1.00000
     33      -3.1514      1.00000
     34      -3.0936      1.00000
     35      -3.0034      1.00000
     36      -2.8444      1.00000
     37      -2.8145      1.00000
     38      -2.7692      1.00000
     39      -2.7446      1.00000
     40      -2.7222      1.00000
     41      -2.6949      1.00000
     42      -2.5598      1.00000
     43      -2.4646      1.00000
     44      -2.3608      1.00000
     45      -2.2674      1.00000
     46      -1.9252      1.00000
     47      -1.8826      1.00000
     48      -1.8556      1.00000
     49      -1.7978      1.00000
     50      -1.7367      1.00000
     51      -1.6049      1.00000
     52      -1.5504      1.00000
     53      -1.4935      1.00000
     54      -1.4296      1.00000
     55      -1.4123      1.00000
     56      -1.3447      1.00000
     57      -1.2401      1.00000
     58      -1.0994      1.00000
     59      -1.0566      1.00000
     60      -0.6647      1.00000
     61      -0.6239      1.00000
     62      -0.6074      1.00000
     63      -0.5573      1.00000
     64      -0.4105      1.00000
     65      -0.2310      1.00000
     66      -0.0123      1.00000
     67       0.0643      1.00000
     68       0.1742      0.96449
     69       0.3094      0.02167
     70       0.3928      0.00001
     71       0.7052      0.00000
     72       1.7076      0.00000
     73       2.2717      0.00000
     74       2.3352      0.00000
     75       2.3503      0.00000
     76       3.1327      0.00000
     77       3.1724      0.00000
     78       4.2836      0.00000
     79       4.7880      0.00000
     80       4.9490      0.00000
     81       5.1158      0.00000
     82       5.8242      0.00000
     83       6.4093      0.00000
     84       6.8604      0.00000
     85       7.4338      0.00000
     86       7.5954      0.00000
     87       7.6814      0.00000
     88       7.7034      0.00000
     89       7.7246      0.00000
     90       7.9852      0.00000
     91       8.1510      0.00000
     92       8.2213      0.00000
     93       8.5041      0.00000
     94       8.8339      0.00000
     95       9.1791      0.00000
     96       9.5450      0.00000
     97       9.6376      0.00000
     98       9.6833      0.00000
     99       9.7683      0.00000
    100       9.9887      0.00000
    101      10.0920      0.00000
    102      10.3316      0.00000
    103      10.5466      0.00000
    104      10.7886      0.00000
    105      10.9960      0.00000
    106      11.2796      0.00000
    107      11.5043      0.00000
    108      11.7908      0.00000
    109      11.9439      0.00000
    110      12.2878      0.00000
    111      12.5663      0.00000
    112      12.6591      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9809      1.00000
      2     -16.2465      1.00000
      3      -8.2138      1.00000
      4      -7.1525      1.00000
      5      -7.1225      1.00000
      6      -6.1763      1.00000
      7      -5.8869      1.00000
      8      -5.8427      1.00000
      9      -5.6201      1.00000
     10      -5.4602      1.00000
     11      -5.3754      1.00000
     12      -5.2835      1.00000
     13      -5.2595      1.00000
     14      -5.1006      1.00000
     15      -5.0648      1.00000
     16      -4.7702      1.00000
     17      -4.7321      1.00000
     18      -4.5575      1.00000
     19      -4.5057      1.00000
     20      -4.4222      1.00000
     21      -4.3762      1.00000
     22      -4.0716      1.00000
     23      -4.0093      1.00000
     24      -3.9431      1.00000
     25      -3.9308      1.00000
     26      -3.8614      1.00000
     27      -3.7904      1.00000
     28      -3.5817      1.00000
     29      -3.4868      1.00000
     30      -3.3841      1.00000
     31      -3.2592      1.00000
     32      -3.1745      1.00000
     33      -3.1435      1.00000
     34      -3.0798      1.00000
     35      -2.9947      1.00000
     36      -2.8401      1.00000
     37      -2.8317      1.00000
     38      -2.8119      1.00000
     39      -2.7471      1.00000
     40      -2.7259      1.00000
     41      -2.7036      1.00000
     42      -2.5585      1.00000
     43      -2.4472      1.00000
     44      -2.3744      1.00000
     45      -2.2727      1.00000
     46      -2.0119      1.00000
     47      -1.8943      1.00000
     48      -1.8612      1.00000
     49      -1.8151      1.00000
     50      -1.6510      1.00000
     51      -1.5952      1.00000
     52      -1.5333      1.00000
     53      -1.5267      1.00000
     54      -1.4251      1.00000
     55      -1.3728      1.00000
     56      -1.3642      1.00000
     57      -1.2332      1.00000
     58      -1.1002      1.00000
     59      -1.0367      1.00000
     60      -0.6990      1.00000
     61      -0.6422      1.00000
     62      -0.5912      1.00000
     63      -0.5377      1.00000
     64      -0.3772      1.00000
     65      -0.2769      1.00000
     66       0.0103      1.00000
     67       0.0703      1.00000
     68       0.1910      0.90803
     69       0.3257      0.00654
     70       0.3856      0.00001
     71       0.6681      0.00000
     72       1.7450      0.00000
     73       2.2139      0.00000
     74       2.3149      0.00000
     75       2.3503      0.00000
     76       3.1121      0.00000
     77       3.1861      0.00000
     78       4.4194      0.00000
     79       4.6965      0.00000
     80       4.9519      0.00000
     81       5.1436      0.00000
     82       5.6914      0.00000
     83       6.3700      0.00000
     84       6.9646      0.00000
     85       7.4962      0.00000
     86       7.5400      0.00000
     87       7.6235      0.00000
     88       7.6686      0.00000
     89       7.7305      0.00000
     90       8.0603      0.00000
     91       8.1836      0.00000
     92       8.2204      0.00000
     93       8.5622      0.00000
     94       8.9440      0.00000
     95       9.1392      0.00000
     96       9.5308      0.00000
     97       9.6675      0.00000
     98       9.7890      0.00000
     99       9.8448      0.00000
    100      10.0191      0.00000
    101      10.0653      0.00000
    102      10.3629      0.00000
    103      10.5361      0.00000
    104      10.8202      0.00000
    105      11.0856      0.00000
    106      11.3075      0.00000
    107      11.5491      0.00000
    108      11.6514      0.00000
    109      11.7487      0.00000
    110      12.2522      0.00000
    111      12.5249      0.00000
    112      12.6161      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.042  -0.190  -0.003  -1.706  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.624   0.075  -0.070  -0.199  -0.003  -2.687  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.042   0.075   4.492   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.559   0.005   0.026   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.005   2.548   0.002   0.019   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.030   0.026   0.002   2.463   0.002  -0.020   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.687  -0.049   0.047   0.019   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.020   0.032   3.167   0.047  -0.014  -0.839   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.839  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.062   0.010   0.028   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.010   0.189   0.008   0.084  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.008   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.084   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.004   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.140        -0.058
    CHARGE:  cpu time      0.4225: real time      0.4226
    FORLOC:  cpu time      0.0144: real time      0.0144
    FORNL :  cpu time      1.9004: real time      1.9018
    STRESS:  cpu time      3.2268: real time      3.2274
    FORCOR:  cpu time      0.0459: real time      0.0459
    FORHAR:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.0830: real time      0.0830
    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   289.56963   289.56963   289.56963
  Ewald   35324.65369 35316.65798-42106.09595   129.58248   105.28301    99.54772
  Hartree 37513.92928 37532.08746-36595.02799    77.34999    53.93972    47.49793
  E(xc)    -592.07134  -592.22343  -598.17598     0.18111     0.22103     0.21273
  Local  -75156.71458-75174.55890 76256.87302  -193.21427  -147.08950  -134.46603
  n-local    -3.42418    -2.01476    -3.79404     3.94737     1.38246     1.35777
  augment   629.31115   629.16384   672.96935    -2.49897    -1.29543    -1.50955
  Kinetic  1975.34474  1981.64228  2093.68358   -15.68054   -12.35636   -12.68926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.40159   -19.67589    10.00162    -0.33281     0.08492    -0.04869
  in kB     -56.89864   -57.70306    29.33155    -0.97604     0.24905    -0.14280
  external pressure =      -28.42 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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.359E-01 0.192E+04   -.137E+00 -.413E-01 -.192E+04   0.902E-02 0.207E-02 -.120E+01   -.446E-03 -.128E-03 -.206E-03
   -.676E-01 0.835E-01 0.192E+04   0.136E+00 -.829E-01 -.192E+04   -.559E-01 0.111E-02 -.109E+01   0.442E-03 -.325E-03 -.128E-03
   0.765E-01 -.904E-01 0.192E+04   -.373E-01 0.141E+00 -.192E+04   -.180E-01 -.378E-01 -.128E+01   -.174E-03 0.484E-03 -.213E-03
   -.836E-02 0.192E-01 0.192E+04   0.346E-01 -.180E-01 -.192E+04   -.385E-01 -.381E-02 -.207E+01   0.180E-03 -.301E-04 0.360E-03
   0.479E+00 0.245E+01 0.216E+03   -.487E+00 -.274E+01 -.216E+03   0.218E-01 0.245E+00 0.101E+01   0.110E-04 0.259E-04 0.111E-02
   0.495E+00 -.860E+00 0.216E+03   -.448E+00 0.840E+00 -.216E+03   -.609E-01 0.402E-01 0.105E+01   -.130E-04 0.108E-04 0.936E-03
   -.255E+01 -.396E+00 0.214E+03   0.285E+01 0.614E+00 -.214E+03   -.265E+00 -.254E+00 0.998E+00   0.293E-04 0.421E-05 0.128E-02
   0.339E+01 -.433E+00 0.216E+03   -.361E+01 0.574E+00 -.216E+03   0.156E+00 -.123E+00 0.995E+00   -.240E-04 0.119E-04 0.130E-02
   0.157E+02 0.128E+02 -.133E+04   -.157E+02 -.127E+02 0.133E+04   -.234E-01 -.458E-01 -.108E+01   0.945E-04 -.174E-02 0.241E-02
   -.133E+02 0.440E+01 -.145E+04   0.132E+02 -.449E+01 0.145E+04   0.731E-01 0.107E+00 0.357E+00   0.850E-05 -.153E-02 0.167E-02
   -.794E+01 -.180E+02 -.145E+04   0.788E+01 0.181E+02 0.145E+04   0.554E-01 -.152E+00 0.116E+01   -.439E-03 0.992E-04 0.972E-03
   0.583E+01 -.935E+00 -.146E+04   -.580E+01 0.922E+00 0.146E+04   -.385E-01 0.191E-01 0.774E+00   0.681E-03 0.188E-03 0.164E-02
   0.122E+03 0.147E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.671E+01   0.938E-03 0.887E-03 0.143E-02
   -.703E+02 -.163E+03 -.135E+04   0.526E+02 0.204E+03 0.136E+04   0.176E+02 -.412E+02 -.157E+02   -.415E-03 -.642E-03 0.135E-02
   -.874E+02 0.259E+02 -.218E+03   0.948E+02 -.291E+02 0.218E+03   -.742E+01 0.322E+01 -.246E+00   -.300E-03 0.544E-04 0.119E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.969E+01 0.230E+02   -.284E-13 -.142E-13 0.739E-12   0.336E+02 -.969E+01 -.230E+02   0.574E-03 -.262E-02 0.140E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004432     -0.003426     -1.024328
      4.15779      0.80017      8.00000         0.012769      0.001351     -0.939323
      2.77186      3.20067      8.00000         0.021029      0.012835     -1.058198
      5.54372      3.20067      8.00000        -0.011953     -0.002672     -1.479091
      5.54372      1.60033     10.26321         0.014531     -0.044144      1.185257
      2.77186      1.60033     10.26321        -0.013659      0.020215      1.008294
      6.92965      4.00083     10.26321         0.043659     -0.036008      1.179104
      4.15779      4.00083     10.26321        -0.058506      0.017730      1.118031
      8.26955      4.78591     12.75270        -0.000724      0.005329      0.001891
      5.50082      4.78070     12.66041        -0.000789      0.006004      0.000255
      6.88249      2.38180     12.67739        -0.000150      0.006522     -0.000314
      4.11540      2.38446     12.66557         0.000163      0.006697      0.000162
      8.24935      4.69496     14.77471        -0.001914      0.005121      0.001237
      0.71567      0.90878     15.38874        -0.000359      0.003393      0.002308
      1.61543      0.50220     15.40891         0.000334      0.001053      0.004716
 -----------------------------------------------------------------------------------
    total drift:                               -0.000697      0.000093     -0.000165


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73767245 eV

  energy  without entropy=      -84.71356129  energy(sigma->0) =      -84.72561687
 d Force = 0.1090195E-04[ 0.105E-04, 0.113E-04]  d Energy = 0.1084516E-04 0.568E-07
 d Force = 0.8117497E+00[ 0.812E+00, 0.812E+00]  d Ewald  = 0.8117497E+00 0.417E-09
 


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


    POTLOK:  cpu time      2.3236: real time      2.3243


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.221E-05   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  53.9757
 eigenvalue spectrum of G is215.8569 44.3742 44.3742  1.0607 12.0014  6.1871


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2823: real time      0.2824
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2915: real time      0.2916
     LOOP+:  cpu time     34.4288: real time     34.4492


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0879: real time      0.0879
    SETDIJ:  cpu time      2.1798: real time      2.1804
     EDDAV:  cpu time      1.3084: real time      1.3103
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2818: real time      0.2825
    MIXING:  cpu time      0.0813: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time      3.9398: real time      3.9431

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.5799589E-04  (-0.2186994E-02)
 number of electron     133.0000009 magnetization       1.1183489
 augmentation part       38.4825512 magnetization       0.5774810

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009082 electrons x Angstroem
 Tr[quadrupol]      -642.589912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.208976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24031E-02    rms(broyden)= 0.23942E-02
  rms(prec ) = 0.24558E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77859559
  Ewald energy   TEWEN  =     28535.71402447
  -Hartree energ DENC   =    -38451.44326484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71235389
  PAW double counting   =     11454.89128325   -11150.36990692
  entropy T*S    EENTRO =        -0.02411682
  eigenvalues    EBANDS =      -484.57254236
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73761439 eV

  energy without entropy =      -84.71349756  energy(sigma->0) =      -84.72555598


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




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


    POTLOK:  cpu time      0.1110: real time      0.1110
    SETDIJ:  cpu time      2.1910: real time      2.1921
     EDDAV:  cpu time      1.3497: real time      1.3519
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2947: real time      0.2949
    MIXING:  cpu time      0.0674: real time      0.0674
    --------------------------------------------
      LOOP:  cpu time      4.0145: real time      4.0179

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2621207E-04  (-0.2914541E-04)
 number of electron     133.0000009 magnetization       1.1183268
 augmentation part       38.4825142 magnetization       0.5775271

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009082 electrons x Angstroem
 Tr[quadrupol]      -642.589703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.208963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14635E-02    rms(broyden)= 0.14621E-02
  rms(prec ) = 0.15298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8978
  0.8978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77858309
  Ewald energy   TEWEN  =     28535.71402447
  -Hartree energ DENC   =    -38451.43784616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71229810
  PAW double counting   =     11454.88487867   -11150.36350700
  entropy T*S    EENTRO =        -0.02410961
  eigenvalues    EBANDS =      -484.57792152
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73764060 eV

  energy without entropy =      -84.71353099  energy(sigma->0) =      -84.72558580


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0994
    SETDIJ:  cpu time      2.1642: real time      2.1660
     EDDAV:  cpu time      1.3616: real time      1.3618
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2669: real time      0.2670
    MIXING:  cpu time      0.0668: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time      3.9592: real time      3.9617

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1536435E-05  (-0.8129777E-06)
 number of electron     133.0000009 magnetization       1.1183591
 augmentation part       38.4826420 magnetization       0.5773526

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009009 electrons x Angstroem
 Tr[quadrupol]      -642.589359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98389E-03    rms(broyden)= 0.98379E-03
  rms(prec ) = 0.10420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9367
  1.2026  0.6708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77691772
  Ewald energy   TEWEN  =     28535.71402447
  -Hartree energ DENC   =    -38451.42956598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71232656
  PAW double counting   =     11454.88386226   -11150.36266819
  entropy T*S    EENTRO =        -0.02412093
  eigenvalues    EBANDS =      -484.58437433
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763906 eV

  energy without entropy =      -84.71351813  energy(sigma->0) =      -84.72557860


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0978
    SETDIJ:  cpu time      2.1558: real time      2.1565
     EDDAV:  cpu time      1.3143: real time      1.3147
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2654: real time      0.2656
    MIXING:  cpu time      0.0685: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time      3.9025: real time      3.9038

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1234264E-05  (-0.8627014E-06)
 number of electron     133.0000009 magnetization       1.1183185
 augmentation part       38.4825307 magnetization       0.5778561

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009264 electrons x Angstroem
 Tr[quadrupol]      -642.589793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.213152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11502E-02    rms(broyden)= 0.11501E-02
  rms(prec ) = 0.14283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0571
  1.9970  0.8515  0.3226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78277137
  Ewald energy   TEWEN  =     28535.71402447
  -Hartree energ DENC   =    -38451.43352636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71213003
  PAW double counting   =     11454.89995214   -11150.37861958
  entropy T*S    EENTRO =        -0.02410604
  eigenvalues    EBANDS =      -484.58622567
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73764030 eV

  energy without entropy =      -84.71353426  energy(sigma->0) =      -84.72558728


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0989: real time      0.0990
    SETDIJ:  cpu time      2.1529: real time      2.1535
     EDDAV:  cpu time      1.2913: real time      1.2917
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2695: real time      0.2695
    MIXING:  cpu time      0.0694: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time      3.8826: real time      3.8837

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8418283E-07  (-0.1679981E-05)
 number of electron     133.0000009 magnetization       1.1183004
 augmentation part       38.4825317 magnetization       0.5775145

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008823 electrons x Angstroem
 Tr[quadrupol]      -642.589338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.203016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96131E-03    rms(broyden)= 0.96122E-03
  rms(prec ) = 0.13605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9026
  2.1888  0.8576  0.3280  0.2360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77263655
  Ewald energy   TEWEN  =     28535.71402447
  -Hartree energ DENC   =    -38451.43206167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71220653
  PAW double counting   =     11454.90122072   -11150.37991644
  entropy T*S    EENTRO =        -0.02409539
  eigenvalues    EBANDS =      -484.57761450
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73764038 eV

  energy without entropy =      -84.71354499  energy(sigma->0) =      -84.72559269


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




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


    POTLOK:  cpu time      0.0990: real time      0.0991
    SETDIJ:  cpu time      2.1650: real time      2.1656
     EDDAV:  cpu time      1.3009: real time      1.3019
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2920: real time      0.2920
    MIXING:  cpu time      0.0701: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time      3.9277: real time      3.9293

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1387707E-05  (-0.6919666E-06)
 number of electron     133.0000009 magnetization       1.1183075
 augmentation part       38.4825743 magnetization       0.5773468

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009086 electrons x Angstroem
 Tr[quadrupol]      -642.589234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.209071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34396E-03    rms(broyden)= 0.34392E-03
  rms(prec ) = 0.39046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8591
  2.3280  0.8183  0.6512  0.3146  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77869087
  Ewald energy   TEWEN  =     28535.71402447
  -Hartree energ DENC   =    -38451.42345101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71218295
  PAW double counting   =     11454.89795075   -11150.37667427
  entropy T*S    EENTRO =        -0.02412295
  eigenvalues    EBANDS =      -484.59219916
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763899 eV

  energy without entropy =      -84.71351605  energy(sigma->0) =      -84.72557752


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1111
    SETDIJ:  cpu time      2.1605: real time      2.1612
     EDDAV:  cpu time      1.2241: real time      1.2244
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4962: real time      3.4973

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.7353810E-07  (-0.4207383E-07)
 number of electron     133.0000009 magnetization       1.1183075
 augmentation part       38.4825743 magnetization       0.5773468

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009034 electrons x Angstroem
 Tr[quadrupol]      -642.589174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.207866 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77748626
  Ewald energy   TEWEN  =     28535.71402447
  -Hartree energ DENC   =    -38451.42346704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71221273
  PAW double counting   =     11454.89957021   -11150.37834586
  entropy T*S    EENTRO =        -0.02411205
  eigenvalues    EBANDS =      -484.59096715
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73763907 eV

  energy without entropy =      -84.71352701  energy(sigma->0) =      -84.72558304


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




 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 -73.5508       2 -73.5695       3 -73.5723       4 -73.5829       5 -73.9437
       6 -73.7819       7 -73.9324       8 -73.9462       9 -74.4388      10 -73.4766
      11 -73.5032      12 -73.4445      13 -76.5465      14 -76.9628      15 -39.8246
 
 
 
 E-fermi :   0.2379     XC(G=0):  -5.8499     alpha+bet : -5.8267

 val. band max:        0.2376829990   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2480076001   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0103246011
 Fermi energy:         0.2378612902

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9891      1.00000
      2     -16.2526      1.00000
      3      -9.0162      1.00000
      4      -8.2020      1.00000
      5      -7.3805      1.00000
      6      -6.8981      1.00000
      7      -6.4437      1.00000
      8      -6.4037      1.00000
      9      -6.3969      1.00000
     10      -6.2374      1.00000
     11      -6.1757      1.00000
     12      -6.1711      1.00000
     13      -6.0259      1.00000
     14      -5.7697      1.00000
     15      -5.7406      1.00000
     16      -5.7205      1.00000
     17      -5.6729      1.00000
     18      -5.5564      1.00000
     19      -5.5210      1.00000
     20      -5.3671      1.00000
     21      -4.2186      1.00000
     22      -4.0002      1.00000
     23      -3.9650      1.00000
     24      -3.7994      1.00000
     25      -3.7801      1.00000
     26      -3.7434      1.00000
     27      -3.5916      1.00000
     28      -3.4611      1.00000
     29      -3.4587      1.00000
     30      -3.1500      1.00000
     31      -3.1378      1.00000
     32      -3.0314      1.00000
     33      -3.0266      1.00000
     34      -2.9481      1.00000
     35      -2.7291      1.00000
     36      -2.7051      1.00000
     37      -2.6637      1.00000
     38      -2.5166      1.00000
     39      -2.2200      1.00000
     40      -2.0918      1.00000
     41      -1.9850      1.00000
     42      -1.4970      1.00000
     43      -1.3415      1.00000
     44      -1.2556      1.00000
     45      -1.2467      1.00000
     46      -1.2080      1.00000
     47      -1.1964      1.00000
     48      -1.1712      1.00000
     49      -1.0094      1.00000
     50      -0.8509      1.00000
     51      -0.6127      1.00000
     52      -0.5395      1.00000
     53      -0.3894      1.00000
     54      -0.2035      1.00000
     55      -0.1754      1.00000
     56      -0.0925      1.00000
     57      -0.0306      1.00000
     58      -0.0197      1.00000
     59       0.0401      1.00000
     60       0.0767      1.00000
     61       0.2161      0.73045
     62       0.2377      0.50201
     63       0.2480      0.38706
     64       0.4139      0.00000
     65       0.4226      0.00000
     66       0.5064      0.00000
     67       0.5628      0.00000
     68       0.5651      0.00000
     69       0.5681      0.00000
     70       0.6293      0.00000
     71       1.1577      0.00000
     72       1.2368      0.00000
     73       1.3609      0.00000
     74       1.6535      0.00000
     75       2.7395      0.00000
     76       2.8902      0.00000
     77       2.9332      0.00000
     78       2.9668      0.00000
     79       2.9754      0.00000
     80       3.0124      0.00000
     81       4.5503      0.00000
     82       5.4619      0.00000
     83       5.8507      0.00000
     84       5.9800      0.00000
     85       6.0580      0.00000
     86       6.1389      0.00000
     87       6.2343      0.00000
     88       6.3018      0.00000
     89       6.5055      0.00000
     90       6.5953      0.00000
     91       6.9910      0.00000
     92       7.0694      0.00000
     93       7.8416      0.00000
     94       7.9877      0.00000
     95       8.7009      0.00000
     96       9.3545      0.00000
     97       9.6817      0.00000
     98       9.9707      0.00000
     99      10.0961      0.00000
    100      10.5238      0.00000
    101      10.7961      0.00000
    102      10.9008      0.00000
    103      11.0422      0.00000
    104      11.2476      0.00000
    105      11.3074      0.00000
    106      11.3169      0.00000
    107      11.3923      0.00000
    108      11.7091      0.00000
    109      11.8106      0.00000
    110      11.9852      0.00000
    111      12.1721      0.00000
    112      12.2430      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9882      1.00000
      2     -16.2553      1.00000
      3      -8.2265      1.00000
      4      -7.1893      1.00000
      5      -7.1382      1.00000
      6      -6.2260      1.00000
      7      -5.9160      1.00000
      8      -5.8093      1.00000
      9      -5.6665      1.00000
     10      -5.5317      1.00000
     11      -5.4474      1.00000
     12      -5.3329      1.00000
     13      -5.2968      1.00000
     14      -5.1573      1.00000
     15      -5.1013      1.00000
     16      -4.8555      1.00000
     17      -4.8317      1.00000
     18      -4.6144      1.00000
     19      -4.5417      1.00000
     20      -4.4436      1.00000
     21      -4.4160      1.00000
     22      -4.1064      1.00000
     23      -4.0728      1.00000
     24      -4.0100      1.00000
     25      -3.9734      1.00000
     26      -3.8947      1.00000
     27      -3.8490      1.00000
     28      -3.6167      1.00000
     29      -3.5368      1.00000
     30      -3.4151      1.00000
     31      -3.2752      1.00000
     32      -3.2068      1.00000
     33      -3.1739      1.00000
     34      -3.1143      1.00000
     35      -3.0217      1.00000
     36      -2.9404      1.00000
     37      -2.8812      1.00000
     38      -2.8485      1.00000
     39      -2.7793      1.00000
     40      -2.7469      1.00000
     41      -2.7204      1.00000
     42      -2.6159      1.00000
     43      -2.4857      1.00000
     44      -2.4354      1.00000
     45      -2.3587      1.00000
     46      -2.0660      1.00000
     47      -1.9898      1.00000
     48      -1.9777      1.00000
     49      -1.8970      1.00000
     50      -1.7033      1.00000
     51      -1.6719      1.00000
     52      -1.5729      1.00000
     53      -1.5616      1.00000
     54      -1.4599      1.00000
     55      -1.4146      1.00000
     56      -1.2950      1.00000
     57      -1.2765      1.00000
     58      -1.1497      1.00000
     59      -0.9774      1.00000
     60      -0.8404      1.00000
     61      -0.7374      1.00000
     62      -0.6599      1.00000
     63      -0.5991      1.00000
     64      -0.4251      1.00000
     65      -0.3057      1.00000
     66      -0.0454      1.00000
     67      -0.0141      1.00000
     68       0.1294      0.99892
     69       0.2155      0.73653
     70       0.2882      0.07708
     71       0.6758      0.00000
     72       1.6270      0.00000
     73       2.1792      0.00000
     74       2.2458      0.00000
     75       2.2831      0.00000
     76       3.0614      0.00000
     77       3.1465      0.00000
     78       4.4699      0.00000
     79       4.8156      0.00000
     80       4.9810      0.00000
     81       5.0259      0.00000
     82       5.7627      0.00000
     83       6.2794      0.00000
     84       7.0476      0.00000
     85       7.4166      0.00000
     86       7.5658      0.00000
     87       7.6314      0.00000
     88       7.6486      0.00000
     89       7.7178      0.00000
     90       8.1167      0.00000
     91       8.1614      0.00000
     92       8.1972      0.00000
     93       8.3489      0.00000
     94       8.8790      0.00000
     95       9.0878      0.00000
     96       9.5848      0.00000
     97       9.6547      0.00000
     98       9.6872      0.00000
     99       9.7687      0.00000
    100      10.0005      0.00000
    101      10.1123      0.00000
    102      10.1769      0.00000
    103      10.5557      0.00000
    104      10.7654      0.00000
    105      10.9597      0.00000
    106      11.1835      0.00000
    107      11.6273      0.00000
    108      11.6689      0.00000
    109      11.9070      0.00000
    110      12.2416      0.00000
    111      12.4840      0.00000
    112      12.6217      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9876      1.00000
      2     -16.2616      1.00000
      3      -8.2040      1.00000
      4      -7.1757      1.00000
      5      -7.1369      1.00000
      6      -6.1768      1.00000
      7      -5.9201      1.00000
      8      -5.8587      1.00000
      9      -5.5845      1.00000
     10      -5.4952      1.00000
     11      -5.4395      1.00000
     12      -5.3288      1.00000
     13      -5.3273      1.00000
     14      -5.1677      1.00000
     15      -5.1220      1.00000
     16      -4.8537      1.00000
     17      -4.8329      1.00000
     18      -4.5985      1.00000
     19      -4.5430      1.00000
     20      -4.4515      1.00000
     21      -4.4252      1.00000
     22      -4.1319      1.00000
     23      -4.0519      1.00000
     24      -4.0196      1.00000
     25      -3.9628      1.00000
     26      -3.9424      1.00000
     27      -3.8502      1.00000
     28      -3.6586      1.00000
     29      -3.5342      1.00000
     30      -3.4463      1.00000
     31      -3.2900      1.00000
     32      -3.2210      1.00000
     33      -3.2015      1.00000
     34      -3.1460      1.00000
     35      -3.0325      1.00000
     36      -2.8868      1.00000
     37      -2.8499      1.00000
     38      -2.8041      1.00000
     39      -2.7781      1.00000
     40      -2.7531      1.00000
     41      -2.7296      1.00000
     42      -2.6025      1.00000
     43      -2.5071      1.00000
     44      -2.4264      1.00000
     45      -2.3425      1.00000
     46      -2.0095      1.00000
     47      -1.9898      1.00000
     48      -1.9326      1.00000
     49      -1.8296      1.00000
     50      -1.7754      1.00000
     51      -1.6579      1.00000
     52      -1.5735      1.00000
     53      -1.5532      1.00000
     54      -1.4688      1.00000
     55      -1.4471      1.00000
     56      -1.3940      1.00000
     57      -1.2889      1.00000
     58      -1.1549      1.00000
     59      -1.1142      1.00000
     60      -0.7211      1.00000
     61      -0.7084      1.00000
     62      -0.6569      1.00000
     63      -0.6059      1.00000
     64      -0.4657      1.00000
     65      -0.2909      1.00000
     66      -0.0596      1.00000
     67       0.0019      1.00000
     68       0.1073      0.99989
     69       0.1887      0.91790
     70       0.3090      0.02217
     71       0.6460      0.00000
     72       1.6579      0.00000
     73       2.2166      0.00000
     74       2.2676      0.00000
     75       2.2930      0.00000
     76       3.1038      0.00000
     77       3.1446      0.00000
     78       4.2693      0.00000
     79       4.7621      0.00000
     80       4.9134      0.00000
     81       5.0852      0.00000
     82       5.7984      0.00000
     83       6.4006      0.00000
     84       6.8625      0.00000
     85       7.4315      0.00000
     86       7.5948      0.00000
     87       7.6512      0.00000
     88       7.6906      0.00000
     89       7.7179      0.00000
     90       8.0085      0.00000
     91       8.1299      0.00000
     92       8.2044      0.00000
     93       8.4856      0.00000
     94       8.8135      0.00000
     95       9.1755      0.00000
     96       9.5484      0.00000
     97       9.6393      0.00000
     98       9.6718      0.00000
     99       9.7597      0.00000
    100       9.9927      0.00000
    101      10.0876      0.00000
    102      10.3348      0.00000
    103      10.5467      0.00000
    104      10.7804      0.00000
    105      11.0158      0.00000
    106      11.3053      0.00000
    107      11.5093      0.00000
    108      11.7829      0.00000
    109      11.9379      0.00000
    110      12.2815      0.00000
    111      12.5766      0.00000
    112      12.6586      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9880      1.00000
      2     -16.2581      1.00000
      3      -8.2193      1.00000
      4      -7.1730      1.00000
      5      -7.1439      1.00000
      6      -6.1870      1.00000
      7      -5.9036      1.00000
      8      -5.8681      1.00000
      9      -5.6439      1.00000
     10      -5.5152      1.00000
     11      -5.4268      1.00000
     12      -5.3286      1.00000
     13      -5.2961      1.00000
     14      -5.1457      1.00000
     15      -5.1077      1.00000
     16      -4.8550      1.00000
     17      -4.8314      1.00000
     18      -4.6159      1.00000
     19      -4.5464      1.00000
     20      -4.4557      1.00000
     21      -4.4135      1.00000
     22      -4.1016      1.00000
     23      -4.0790      1.00000
     24      -4.0160      1.00000
     25      -3.9721      1.00000
     26      -3.9198      1.00000
     27      -3.8550      1.00000
     28      -3.6225      1.00000
     29      -3.5388      1.00000
     30      -3.4289      1.00000
     31      -3.2880      1.00000
     32      -3.2093      1.00000
     33      -3.1851      1.00000
     34      -3.1327      1.00000
     35      -3.0212      1.00000
     36      -2.8816      1.00000
     37      -2.8659      1.00000
     38      -2.8420      1.00000
     39      -2.7844      1.00000
     40      -2.7612      1.00000
     41      -2.7366      1.00000
     42      -2.6035      1.00000
     43      -2.4903      1.00000
     44      -2.4423      1.00000
     45      -2.3477      1.00000
     46      -2.0649      1.00000
     47      -1.9882      1.00000
     48      -1.9732      1.00000
     49      -1.8486      1.00000
     50      -1.6962      1.00000
     51      -1.6390      1.00000
     52      -1.5897      1.00000
     53      -1.5596      1.00000
     54      -1.4598      1.00000
     55      -1.4250      1.00000
     56      -1.3983      1.00000
     57      -1.2833      1.00000
     58      -1.1569      1.00000
     59      -1.0928      1.00000
     60      -0.7570      1.00000
     61      -0.7030      1.00000
     62      -0.6473      1.00000
     63      -0.5956      1.00000
     64      -0.4385      1.00000
     65      -0.3378      1.00000
     66      -0.0405      1.00000
     67       0.0119      1.00000
     68       0.1236      0.99939
     69       0.2068      0.81035
     70       0.2945      0.05465
     71       0.6153      0.00000
     72       1.6945      0.00000
     73       2.1716      0.00000
     74       2.2340      0.00000
     75       2.2890      0.00000
     76       3.0860      0.00000
     77       3.1550      0.00000
     78       4.4009      0.00000
     79       4.6701      0.00000
     80       4.9227      0.00000
     81       5.1162      0.00000
     82       5.6593      0.00000
     83       6.3602      0.00000
     84       6.9675      0.00000
     85       7.4929      0.00000
     86       7.5385      0.00000
     87       7.5901      0.00000
     88       7.6457      0.00000
     89       7.7402      0.00000
     90       8.0842      0.00000
     91       8.1662      0.00000
     92       8.1983      0.00000
     93       8.5398      0.00000
     94       8.9253      0.00000
     95       9.1452      0.00000
     96       9.5199      0.00000
     97       9.6587      0.00000
     98       9.7985      0.00000
     99       9.8399      0.00000
    100      10.0107      0.00000
    101      10.0671      0.00000
    102      10.3741      0.00000
    103      10.5295      0.00000
    104      10.8130      0.00000
    105      11.1101      0.00000
    106      11.3275      0.00000
    107      11.5544      0.00000
    108      11.6464      0.00000
    109      11.7432      0.00000
    110      12.2447      0.00000
    111      12.5194      0.00000
    112      12.6252      0.00000
 Fermi energy:         0.2378612902

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9823      1.00000
      2     -16.2413      1.00000
      3      -9.0011      1.00000
      4      -8.1960      1.00000
      5      -7.3733      1.00000
      6      -6.8528      1.00000
      7      -6.3758      1.00000
      8      -6.3222      1.00000
      9      -6.3103      1.00000
     10      -6.2069      1.00000
     11      -6.1439      1.00000
     12      -6.1383      1.00000
     13      -6.0044      1.00000
     14      -5.7483      1.00000
     15      -5.7220      1.00000
     16      -5.6888      1.00000
     17      -5.6540      1.00000
     18      -5.4997      1.00000
     19      -5.4659      1.00000
     20      -5.3316      1.00000
     21      -4.2012      1.00000
     22      -3.9774      1.00000
     23      -3.9428      1.00000
     24      -3.7367      1.00000
     25      -3.7195      1.00000
     26      -3.6780      1.00000
     27      -3.5057      1.00000
     28      -3.3440      1.00000
     29      -3.3394      1.00000
     30      -3.1036      1.00000
     31      -3.0863      1.00000
     32      -3.0015      1.00000
     33      -2.9980      1.00000
     34      -2.9068      1.00000
     35      -2.6661      1.00000
     36      -2.6360      1.00000
     37      -2.6116      1.00000
     38      -2.4859      1.00000
     39      -2.1912      1.00000
     40      -2.0670      1.00000
     41      -1.9564      1.00000
     42      -1.4623      1.00000
     43      -1.2652      1.00000
     44      -1.2101      1.00000
     45      -1.1813      1.00000
     46      -1.1560      1.00000
     47      -1.1395      1.00000
     48      -1.1256      1.00000
     49      -0.9359      1.00000
     50      -0.8118      1.00000
     51      -0.5797      1.00000
     52      -0.5141      1.00000
     53      -0.3512      1.00000
     54      -0.1352      1.00000
     55      -0.1112      1.00000
     56      -0.0407      1.00000
     57       0.0176      1.00000
     58       0.0287      1.00000
     59       0.1013      0.99994
     60       0.1415      0.99680
     61       0.3640      0.00018
     62       0.3704      0.00009
     63       0.3805      0.00003
     64       0.4543      0.00000
     65       0.4578      0.00000
     66       0.5577      0.00000
     67       0.6028      0.00000
     68       0.6415      0.00000
     69       0.6478      0.00000
     70       0.6560      0.00000
     71       1.1738      0.00000
     72       1.2433      0.00000
     73       1.3695      0.00000
     74       1.6689      0.00000
     75       2.7754      0.00000
     76       2.9413      0.00000
     77       2.9741      0.00000
     78       2.9976      0.00000
     79       3.0131      0.00000
     80       3.0633      0.00000
     81       4.5554      0.00000
     82       5.4620      0.00000
     83       5.8505      0.00000
     84       5.9967      0.00000
     85       6.0870      0.00000
     86       6.1973      0.00000
     87       6.2623      0.00000
     88       6.3268      0.00000
     89       6.5033      0.00000
     90       6.6395      0.00000
     91       7.0274      0.00000
     92       7.1173      0.00000
     93       7.8535      0.00000
     94       7.9968      0.00000
     95       8.7098      0.00000
     96       9.3624      0.00000
     97       9.6940      0.00000
     98       9.9801      0.00000
     99      10.1135      0.00000
    100      10.5334      0.00000
    101      10.8077      0.00000
    102      10.9110      0.00000
    103      11.0525      0.00000
    104      11.2568      0.00000
    105      11.3140      0.00000
    106      11.3218      0.00000
    107      11.3915      0.00000
    108      11.7104      0.00000
    109      11.8098      0.00000
    110      11.9785      0.00000
    111      12.1706      0.00000
    112      12.2281      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9814      1.00000
      2     -16.2440      1.00000
      3      -8.2210      1.00000
      4      -7.1696      1.00000
      5      -7.1166      1.00000
      6      -6.2155      1.00000
      7      -5.8973      1.00000
      8      -5.7881      1.00000
      9      -5.6423      1.00000
     10      -5.4797      1.00000
     11      -5.3932      1.00000
     12      -5.2884      1.00000
     13      -5.2597      1.00000
     14      -5.1115      1.00000
     15      -5.0582      1.00000
     16      -4.7699      1.00000
     17      -4.7330      1.00000
     18      -4.5564      1.00000
     19      -4.4995      1.00000
     20      -4.4105      1.00000
     21      -4.3787      1.00000
     22      -4.0759      1.00000
     23      -4.0017      1.00000
     24      -3.9471      1.00000
     25      -3.9212      1.00000
     26      -3.8385      1.00000
     27      -3.7853      1.00000
     28      -3.5720      1.00000
     29      -3.4831      1.00000
     30      -3.3858      1.00000
     31      -3.2375      1.00000
     32      -3.1583      1.00000
     33      -3.1473      1.00000
     34      -3.0707      1.00000
     35      -2.9955      1.00000
     36      -2.9008      1.00000
     37      -2.8407      1.00000
     38      -2.8172      1.00000
     39      -2.7422      1.00000
     40      -2.7107      1.00000
     41      -2.6923      1.00000
     42      -2.5682      1.00000
     43      -2.4401      1.00000
     44      -2.3675      1.00000
     45      -2.2816      1.00000
     46      -2.0158      1.00000
     47      -1.8972      1.00000
     48      -1.8733      1.00000
     49      -1.8490      1.00000
     50      -1.6564      1.00000
     51      -1.6382      1.00000
     52      -1.5452      1.00000
     53      -1.5001      1.00000
     54      -1.4246      1.00000
     55      -1.3606      1.00000
     56      -1.2519      1.00000
     57      -1.2367      1.00000
     58      -1.0916      1.00000
     59      -0.9150      1.00000
     60      -0.7924      1.00000
     61      -0.6773      1.00000
     62      -0.6134      1.00000
     63      -0.5168      1.00000
     64      -0.3726      1.00000
     65      -0.2494      1.00000
     66       0.0074      1.00000
     67       0.0445      1.00000
     68       0.1990      0.86390
     69       0.3363      0.00269
     70       0.3786      0.00003
     71       0.7231      0.00000
     72       1.6764      0.00000
     73       2.2319      0.00000
     74       2.3170      0.00000
     75       2.3446      0.00000
     76       3.0828      0.00000
     77       3.1826      0.00000
     78       4.4903      0.00000
     79       4.8376      0.00000
     80       5.0158      0.00000
     81       5.0544      0.00000
     82       5.7923      0.00000
     83       6.2862      0.00000
     84       7.0429      0.00000
     85       7.4168      0.00000
     86       7.6005      0.00000
     87       7.6456      0.00000
     88       7.6593      0.00000
     89       7.7197      0.00000
     90       8.1148      0.00000
     91       8.1719      0.00000
     92       8.1904      0.00000
     93       8.3664      0.00000
     94       8.9020      0.00000
     95       9.0966      0.00000
     96       9.5888      0.00000
     97       9.6520      0.00000
     98       9.6878      0.00000
     99       9.7810      0.00000
    100      10.0040      0.00000
    101      10.1113      0.00000
    102      10.1791      0.00000
    103      10.5632      0.00000
    104      10.7720      0.00000
    105      10.9324      0.00000
    106      11.1575      0.00000
    107      11.6347      0.00000
    108      11.6690      0.00000
    109      11.9056      0.00000
    110      12.2475      0.00000
    111      12.4935      0.00000
    112      12.6187      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9808      1.00000
      2     -16.2503      1.00000
      3      -8.1985      1.00000
      4      -7.1568      1.00000
      5      -7.1154      1.00000
      6      -6.1658      1.00000
      7      -5.8999      1.00000
      8      -5.8414      1.00000
      9      -5.5561      1.00000
     10      -5.4534      1.00000
     11      -5.3801      1.00000
     12      -5.2938      1.00000
     13      -5.2827      1.00000
     14      -5.1256      1.00000
     15      -5.0769      1.00000
     16      -4.7665      1.00000
     17      -4.7284      1.00000
     18      -4.5448      1.00000
     19      -4.4974      1.00000
     20      -4.4156      1.00000
     21      -4.3871      1.00000
     22      -4.1060      1.00000
     23      -3.9881      1.00000
     24      -3.9499      1.00000
     25      -3.9195      1.00000
     26      -3.8811      1.00000
     27      -3.7830      1.00000
     28      -3.6152      1.00000
     29      -3.4878      1.00000
     30      -3.4004      1.00000
     31      -3.2652      1.00000
     32      -3.1876      1.00000
     33      -3.1515      1.00000
     34      -3.0938      1.00000
     35      -3.0036      1.00000
     36      -2.8446      1.00000
     37      -2.8145      1.00000
     38      -2.7694      1.00000
     39      -2.7448      1.00000
     40      -2.7223      1.00000
     41      -2.6950      1.00000
     42      -2.5600      1.00000
     43      -2.4648      1.00000
     44      -2.3609      1.00000
     45      -2.2675      1.00000
     46      -1.9252      1.00000
     47      -1.8827      1.00000
     48      -1.8557      1.00000
     49      -1.7981      1.00000
     50      -1.7369      1.00000
     51      -1.6051      1.00000
     52      -1.5505      1.00000
     53      -1.4937      1.00000
     54      -1.4297      1.00000
     55      -1.4124      1.00000
     56      -1.3447      1.00000
     57      -1.2403      1.00000
     58      -1.0997      1.00000
     59      -1.0566      1.00000
     60      -0.6647      1.00000
     61      -0.6239      1.00000
     62      -0.6076      1.00000
     63      -0.5575      1.00000
     64      -0.4105      1.00000
     65      -0.2311      1.00000
     66      -0.0126      1.00000
     67       0.0641      1.00000
     68       0.1739      0.96470
     69       0.3093      0.02169
     70       0.3927      0.00001
     71       0.7052      0.00000
     72       1.7075      0.00000
     73       2.2716      0.00000
     74       2.3351      0.00000
     75       2.3501      0.00000
     76       3.1325      0.00000
     77       3.1723      0.00000
     78       4.2836      0.00000
     79       4.7878      0.00000
     80       4.9489      0.00000
     81       5.1158      0.00000
     82       5.8243      0.00000
     83       6.4102      0.00000
     84       6.8623      0.00000
     85       7.4330      0.00000
     86       7.5961      0.00000
     87       7.6826      0.00000
     88       7.7052      0.00000
     89       7.7248      0.00000
     90       7.9843      0.00000
     91       8.1505      0.00000
     92       8.2211      0.00000
     93       8.5036      0.00000
     94       8.8336      0.00000
     95       9.1779      0.00000
     96       9.5445      0.00000
     97       9.6378      0.00000
     98       9.6835      0.00000
     99       9.7680      0.00000
    100       9.9904      0.00000
    101      10.0929      0.00000
    102      10.3326      0.00000
    103      10.5490      0.00000
    104      10.7882      0.00000
    105      10.9970      0.00000
    106      11.2774      0.00000
    107      11.5030      0.00000
    108      11.7908      0.00000
    109      11.9445      0.00000
    110      12.2879      0.00000
    111      12.5677      0.00000
    112      12.6592      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9812      1.00000
      2     -16.2467      1.00000
      3      -8.2139      1.00000
      4      -7.1527      1.00000
      5      -7.1226      1.00000
      6      -6.1762      1.00000
      7      -5.8872      1.00000
      8      -5.8429      1.00000
      9      -5.6205      1.00000
     10      -5.4605      1.00000
     11      -5.3757      1.00000
     12      -5.2837      1.00000
     13      -5.2597      1.00000
     14      -5.1008      1.00000
     15      -5.0650      1.00000
     16      -4.7704      1.00000
     17      -4.7324      1.00000
     18      -4.5575      1.00000
     19      -4.5057      1.00000
     20      -4.4223      1.00000
     21      -4.3763      1.00000
     22      -4.0717      1.00000
     23      -4.0096      1.00000
     24      -3.9433      1.00000
     25      -3.9310      1.00000
     26      -3.8614      1.00000
     27      -3.7903      1.00000
     28      -3.5817      1.00000
     29      -3.4867      1.00000
     30      -3.3843      1.00000
     31      -3.2593      1.00000
     32      -3.1745      1.00000
     33      -3.1436      1.00000
     34      -3.0798      1.00000
     35      -2.9947      1.00000
     36      -2.8402      1.00000
     37      -2.8321      1.00000
     38      -2.8120      1.00000
     39      -2.7474      1.00000
     40      -2.7260      1.00000
     41      -2.7037      1.00000
     42      -2.5586      1.00000
     43      -2.4471      1.00000
     44      -2.3748      1.00000
     45      -2.2730      1.00000
     46      -2.0124      1.00000
     47      -1.8945      1.00000
     48      -1.8613      1.00000
     49      -1.8151      1.00000
     50      -1.6511      1.00000
     51      -1.5952      1.00000
     52      -1.5333      1.00000
     53      -1.5269      1.00000
     54      -1.4252      1.00000
     55      -1.3731      1.00000
     56      -1.3643      1.00000
     57      -1.2334      1.00000
     58      -1.1004      1.00000
     59      -1.0368      1.00000
     60      -0.6992      1.00000
     61      -0.6424      1.00000
     62      -0.5914      1.00000
     63      -0.5378      1.00000
     64      -0.3775      1.00000
     65      -0.2771      1.00000
     66       0.0103      1.00000
     67       0.0703      1.00000
     68       0.1911      0.90701
     69       0.3256      0.00651
     70       0.3852      0.00002
     71       0.6675      0.00000
     72       1.7447      0.00000
     73       2.2136      0.00000
     74       2.3147      0.00000
     75       2.3502      0.00000
     76       3.1120      0.00000
     77       3.1860      0.00000
     78       4.4190      0.00000
     79       4.6961      0.00000
     80       4.9516      0.00000
     81       5.1434      0.00000
     82       5.6917      0.00000
     83       6.3711      0.00000
     84       6.9662      0.00000
     85       7.4973      0.00000
     86       7.5393      0.00000
     87       7.6232      0.00000
     88       7.6684      0.00000
     89       7.7315      0.00000
     90       8.0595      0.00000
     91       8.1835      0.00000
     92       8.2206      0.00000
     93       8.5624      0.00000
     94       8.9440      0.00000
     95       9.1375      0.00000
     96       9.5318      0.00000
     97       9.6690      0.00000
     98       9.7883      0.00000
     99       9.8459      0.00000
    100      10.0197      0.00000
    101      10.0670      0.00000
    102      10.3662      0.00000
    103      10.5367      0.00000
    104      10.8198      0.00000
    105      11.0860      0.00000
    106      11.3075      0.00000
    107      11.5478      0.00000
    108      11.6503      0.00000
    109      11.7487      0.00000
    110      12.2528      0.00000
    111      12.5251      0.00000
    112      12.6173      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.041  -0.190  -0.003  -1.705  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.624   0.075  -0.070  -0.199  -0.003  -2.687  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.041   0.075   4.491   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.022   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.559   0.006   0.026   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.006   2.548   0.002   0.018   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.705  -0.003   0.030   0.026   0.002   2.463   0.002  -0.019   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.687  -0.049   0.047   0.018   0.002   2.636   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.019   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.605   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.022  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.061   0.009   0.028   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.009   0.189   0.008   0.084  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.008   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.084   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.004   0.058   0.003   0.033  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.033   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.103        -0.032
    CHARGE:  cpu time      0.3771: real time      0.3771
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.8915: real time      1.8917
    STRESS:  cpu time      3.1302: real time      3.1308
    FORCOR:  cpu time      0.0442: real time      0.0442
    FORHAR:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0813: real time      0.0813
    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   289.56963   289.56963   289.56963
  Ewald   35325.20872 35317.14319-42106.65333   129.61596   105.37991    99.42631
  Hartree 37514.34617 37532.51745-36595.46834    77.36668    53.96060    47.45447
  E(xc)    -592.07121  -592.22389  -598.17623     0.18112     0.22172     0.21216
  Local  -75157.67379-75175.47656 76257.86049  -193.26123  -147.18227  -134.32426
  n-local    -3.42497    -2.01223    -3.79358     3.94776     1.38291     1.35831
  augment   629.30850   629.16499   672.96928    -2.49831    -1.30283    -1.50699
  Kinetic  1975.33953  1981.64244  2093.69322   -15.68487   -12.37705   -12.66657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.39742   -19.67498    10.00114    -0.33289     0.08298    -0.04657
  in kB     -56.88640   -57.70038    29.33012    -0.97627     0.24336    -0.13658
  external pressure =      -28.42 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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.362E-01 0.192E+04   -.137E+00 -.413E-01 -.192E+04   0.901E-02 0.190E-02 -.120E+01   -.133E-03 -.192E-03 0.179E-02
   -.675E-01 0.839E-01 0.192E+04   0.136E+00 -.830E-01 -.192E+04   -.558E-01 0.939E-03 -.109E+01   0.136E-03 -.338E-03 0.205E-02
   0.764E-01 -.896E-01 0.192E+04   -.373E-01 0.141E+00 -.192E+04   -.180E-01 -.382E-01 -.128E+01   -.127E-03 0.323E-03 0.177E-02
   -.845E-02 0.195E-01 0.192E+04   0.346E-01 -.180E-01 -.192E+04   -.384E-01 -.406E-02 -.207E+01   0.127E-03 0.179E-03 0.217E-02
   0.479E+00 0.246E+01 0.216E+03   -.486E+00 -.275E+01 -.216E+03   0.219E-01 0.244E+00 0.101E+01   0.485E-04 -.109E-03 0.215E-02
   0.496E+00 -.853E+00 0.216E+03   -.448E+00 0.834E+00 -.216E+03   -.610E-01 0.396E-01 0.105E+01   -.542E-04 0.132E-03 0.192E-02
   -.255E+01 -.387E+00 0.214E+03   0.286E+01 0.605E+00 -.214E+03   -.265E+00 -.254E+00 0.997E+00   0.163E-03 -.963E-04 0.197E-02
   0.340E+01 -.424E+00 0.216E+03   -.361E+01 0.565E+00 -.216E+03   0.156E+00 -.124E+00 0.995E+00   -.149E-03 -.333E-04 0.195E-02
   0.157E+02 0.128E+02 -.133E+04   -.157E+02 -.127E+02 0.133E+04   -.234E-01 -.463E-01 -.108E+01   -.571E-03 0.299E-02 0.267E-04
   -.133E+02 0.438E+01 -.145E+04   0.132E+02 -.448E+01 0.145E+04   0.731E-01 0.108E+00 0.356E+00   -.207E-03 0.178E-02 0.294E-03
   -.795E+01 -.180E+02 -.145E+04   0.790E+01 0.181E+02 0.145E+04   0.554E-01 -.151E+00 0.116E+01   -.447E-03 0.201E-02 0.234E-04
   0.585E+01 -.948E+00 -.146E+04   -.581E+01 0.933E+00 0.146E+04   -.383E-01 0.191E-01 0.774E+00   -.310E-04 0.188E-02 0.243E-03
   0.122E+03 0.147E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.672E+01   -.776E-03 -.782E-03 -.594E-03
   -.703E+02 -.163E+03 -.135E+04   0.526E+02 0.204E+03 0.136E+04   0.177E+02 -.412E+02 -.157E+02   -.557E-03 -.156E-02 -.179E-02
   -.874E+02 0.258E+02 -.218E+03   0.948E+02 -.290E+02 0.218E+03   -.743E+01 0.322E+01 -.240E+00   0.268E-04 -.859E-04 -.177E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.967E+01 0.230E+02   -.568E-13 -.142E-13 -.171E-11   0.336E+02 -.968E+01 -.230E+02   -.255E-02 0.609E-02 0.138E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004411     -0.003327     -1.024388
      4.15779      0.80017      8.00000         0.012632      0.001516     -0.939509
      2.77186      3.20067      8.00000         0.021007      0.013127     -1.058065
      5.54372      3.20067      8.00000        -0.012027     -0.002394     -1.479032
      5.54372      1.60033     10.26321         0.014595     -0.044454      1.184727
      2.77186      1.60033     10.26321        -0.013701      0.019929      1.008327
      6.92965      4.00083     10.26321         0.043755     -0.036260      1.179135
      4.15779      4.00083     10.26321        -0.058557      0.017441      1.118332
      8.26967      4.78499     12.75271        -0.001350      0.005292      0.001702
      5.50095      4.77978     12.66039        -0.000906      0.006591      0.000079
      6.88258      2.38088     12.67739         0.000122      0.006798      0.000001
      4.11551      2.38357     12.66557         0.000119      0.006692      0.000346
      8.24940      4.69424     14.77473        -0.001870      0.005526      0.000811
      0.71560      0.90834     15.38850        -0.001459      0.002501      0.001838
      1.61547      0.50205     15.40802         0.002051      0.001023      0.005698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000660     -0.000109     -0.000212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73763907 eV

  energy  without entropy=      -84.71352701  energy(sigma->0) =      -84.72558304
 d Force =-0.3332383E-04[-0.340E-04,-0.327E-04]  d Energy =-0.3338031E-04 0.565E-07
 d Force =-0.4828549E+00[-0.483E+00,-0.483E+00]  d Ewald  =-0.4828549E+00 0.709E-08
 


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


    POTLOK:  cpu time      2.2560: real time      2.2567


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.243E-05   g(Stress)= 0.000E+00

 retain information from N=  7 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 146.6297
 eigenvalue spectrum of G is689.9532202.0049 53.7241 53.7241  1.0059  8.4084 17.5877


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2760: real time      0.2761
    FEWALD:  cpu time      0.0086: real time      0.0086
    ORTHCH:  cpu time      0.2888: real time      0.2890
     LOOP+:  cpu time     37.8740: real time     37.8926


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.0876: real time      0.0877
    SETDIJ:  cpu time      2.1273: real time      2.1279
     EDDAV:  cpu time      1.2642: real time      1.2645
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2631: real time      0.2631
    MIXING:  cpu time      0.0763: real time      0.0764
    --------------------------------------------
      LOOP:  cpu time      3.8191: real time      3.8202

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1044755E-04  (-0.5254373E-02)
 number of electron     133.0000009 magnetization       1.1183079
 augmentation part       38.4826177 magnetization       0.5773944

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009030 electrons x Angstroem
 Tr[quadrupol]      -642.670077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.207809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40262E-02    rms(broyden)= 0.40098E-02
  rms(prec ) = 0.41094E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77742887
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.94865556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71136688
  PAW double counting   =     11454.90040476   -11150.37918798
  entropy T*S    EENTRO =        -0.02410965
  eigenvalues    EBANDS =      -484.58283164
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73762855 eV

  energy without entropy =      -84.71351890  energy(sigma->0) =      -84.72557372


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




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


    POTLOK:  cpu time      0.1079: real time      0.1080
    SETDIJ:  cpu time      2.1242: real time      2.1248
     EDDAV:  cpu time      1.3181: real time      1.3185
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2670: real time      0.2670
    MIXING:  cpu time      0.0671: real time      0.0671
    --------------------------------------------
      LOOP:  cpu time      3.8851: real time      3.8861

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.6312741E-04  (-0.7211671E-04)
 number of electron     133.0000009 magnetization       1.1183304
 augmentation part       38.4827215 magnetization       0.5773845

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008982 electrons x Angstroem
 Tr[quadrupol]      -642.670068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.206686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24042E-02    rms(broyden)= 0.24019E-02
  rms(prec ) = 0.25094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9294
  0.9294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77630666
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.94500717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71126633
  PAW double counting   =     11454.87413016   -11150.35282205
  entropy T*S    EENTRO =        -0.02411365
  eigenvalues    EBANDS =      -484.58540771
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73769167 eV

  energy without entropy =      -84.71357802  energy(sigma->0) =      -84.72563485


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.0995
    SETDIJ:  cpu time      2.1646: real time      2.1651
     EDDAV:  cpu time      1.3492: real time      1.3496
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2673: real time      0.2673
    MIXING:  cpu time      0.0678: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time      3.9490: real time      3.9501

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.2924469E-05  (-0.2176904E-05)
 number of electron     133.0000009 magnetization       1.1183049
 augmentation part       38.4825169 magnetization       0.5775330

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009166 electrons x Angstroem
 Tr[quadrupol]      -642.670578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.210924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16219E-02    rms(broyden)= 0.16217E-02
  rms(prec ) = 0.17670E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9648
  1.2731  0.6564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78054345
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.95686755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71128397
  PAW double counting   =     11454.86576008   -11150.34408102
  entropy T*S    EENTRO =        -0.02411228
  eigenvalues    EBANDS =      -484.57817117
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73768875 eV

  energy without entropy =      -84.71357647  energy(sigma->0) =      -84.72563261


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0988: real time      0.0988
    SETDIJ:  cpu time      2.1636: real time      2.1642
     EDDAV:  cpu time      1.3069: real time      1.3079
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2681: real time      0.2683
    MIXING:  cpu time      0.0690: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time      3.9071: real time      3.9089

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6106733E-05  (-0.4166480E-05)
 number of electron     133.0000009 magnetization       1.1183275
 augmentation part       38.4826508 magnetization       0.5771301

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008490 electrons x Angstroem
 Tr[quadrupol]      -642.669743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.195378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20945E-02    rms(broyden)= 0.20943E-02
  rms(prec ) = 0.29588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9846
  1.8353  0.8087  0.3099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76499941
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.95252302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71161231
  PAW double counting   =     11454.83588189   -11150.31431209
  entropy T*S    EENTRO =        -0.02409045
  eigenvalues    EBANDS =      -484.56721867
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73769486 eV

  energy without entropy =      -84.71360440  energy(sigma->0) =      -84.72564963


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      2.1705: real time      2.1709
     EDDAV:  cpu time      1.2966: real time      1.2969
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2992: real time      0.2993
    MIXING:  cpu time      0.0698: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      3.9385: real time      3.9394

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3365916E-05  (-0.6201944E-05)
 number of electron     133.0000009 magnetization       1.1183673
 augmentation part       38.4827006 magnetization       0.5772229

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009345 electrons x Angstroem
 Tr[quadrupol]      -642.670207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.215040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17047E-02    rms(broyden)= 0.17046E-02
  rms(prec ) = 0.22318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8958
  2.1836  0.8597  0.3548  0.1853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78465896
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.94408945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71145466
  PAW double counting   =     11454.82370158   -11150.30203668
  entropy T*S    EENTRO =        -0.02414502
  eigenvalues    EBANDS =      -484.59519130
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73769149 eV

  energy without entropy =      -84.71354647  energy(sigma->0) =      -84.72561898


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




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


    POTLOK:  cpu time      0.1130: real time      0.1131
    SETDIJ:  cpu time      2.1622: real time      2.1625
     EDDAV:  cpu time      1.2942: real time      1.2945
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2721: real time      0.2721
    MIXING:  cpu time      0.0710: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time      3.9131: real time      3.9139

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3154819E-05  (-0.1323359E-05)
 number of electron     133.0000009 magnetization       1.1183533
 augmentation part       38.4826153 magnetization       0.5776001

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009015 electrons x Angstroem
 Tr[quadrupol]      -642.670562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45127E-03    rms(broyden)= 0.45125E-03
  rms(prec ) = 0.47103E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8607
  2.3091  0.8235  0.6519  0.3370  0.1822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77706678
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.96032564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71144254
  PAW double counting   =     11454.82930893   -11150.30753447
  entropy T*S    EENTRO =        -0.02410274
  eigenvalues    EBANDS =      -484.57149949
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73768834 eV

  energy without entropy =      -84.71358559  energy(sigma->0) =      -84.72563696


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1023
    SETDIJ:  cpu time      2.1840: real time      2.1844
     EDDAV:  cpu time      1.3344: real time      1.3348
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2797: real time      0.2797
    MIXING:  cpu time      0.0865: real time      0.0866
    --------------------------------------------
      LOOP:  cpu time      3.9874: real time      3.9884

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1464650E-06  (-0.7845981E-07)
 number of electron     133.0000009 magnetization       1.1183661
 augmentation part       38.4825992 magnetization       0.5773597

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009022 electrons x Angstroem
 Tr[quadrupol]      -642.670560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.207624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25009E-03    rms(broyden)= 0.25009E-03
  rms(prec ) = 0.26707E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.3157  0.8096  0.8096  0.1839  0.4026  0.3327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77724361
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.95991117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71143735
  PAW double counting   =     11454.82503985   -11150.30320359
  entropy T*S    EENTRO =        -0.02411598
  eigenvalues    EBANDS =      -484.57213430
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73768848 eV

  energy without entropy =      -84.71357250  energy(sigma->0) =      -84.72563049


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1097
    SETDIJ:  cpu time      2.1802: real time      2.1806
     EDDAV:  cpu time      1.0361: real time      1.0364
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3266: real time      3.3273

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.6730261E-07  (-0.1330921E-07)
 number of electron     133.0000009 magnetization       1.1183661
 augmentation part       38.4825992 magnetization       0.5773597

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009031 electrons x Angstroem
 Tr[quadrupol]      -642.670628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.207816 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77743650
  Ewald energy   TEWEN  =     28534.23199640
  -Hartree energ DENC   =    -38449.96126023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71142860
  PAW double counting   =     11454.82491645   -11150.30306986
  entropy T*S    EENTRO =        -0.02410954
  eigenvalues    EBANDS =      -484.57098610
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73768841 eV

  energy without entropy =      -84.71357888  energy(sigma->0) =      -84.72563365


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




 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 -73.5508       2 -73.5694       3 -73.5721       4 -73.5827       5 -73.9435
       6 -73.7817       7 -73.9323       8 -73.9461       9 -74.4385      10 -73.4763
      11 -73.5031      12 -73.4444      13 -76.5465      14 -76.9624      15 -39.8247
 
 
 
 E-fermi :   0.2380     XC(G=0):  -5.8493     alpha+bet : -5.8267

 val. band max:        0.2378309456   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2480725379   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0102415923
 Fermi energy:         0.2379625139

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9882      1.00000
      2     -16.2528      1.00000
      3      -9.0160      1.00000
      4      -8.2014      1.00000
      5      -7.3803      1.00000
      6      -6.8980      1.00000
      7      -6.4436      1.00000
      8      -6.4036      1.00000
      9      -6.3967      1.00000
     10      -6.2373      1.00000
     11      -6.1755      1.00000
     12      -6.1710      1.00000
     13      -6.0258      1.00000
     14      -5.7693      1.00000
     15      -5.7405      1.00000
     16      -5.7202      1.00000
     17      -5.6728      1.00000
     18      -5.5562      1.00000
     19      -5.5209      1.00000
     20      -5.3668      1.00000
     21      -4.2185      1.00000
     22      -3.9999      1.00000
     23      -3.9649      1.00000
     24      -3.7990      1.00000
     25      -3.7799      1.00000
     26      -3.7438      1.00000
     27      -3.5914      1.00000
     28      -3.4610      1.00000
     29      -3.4586      1.00000
     30      -3.1498      1.00000
     31      -3.1377      1.00000
     32      -3.0312      1.00000
     33      -3.0264      1.00000
     34      -2.9480      1.00000
     35      -2.7288      1.00000
     36      -2.7050      1.00000
     37      -2.6636      1.00000
     38      -2.5162      1.00000
     39      -2.2199      1.00000
     40      -2.0917      1.00000
     41      -1.9850      1.00000
     42      -1.4969      1.00000
     43      -1.3413      1.00000
     44      -1.2552      1.00000
     45      -1.2467      1.00000
     46      -1.2080      1.00000
     47      -1.1967      1.00000
     48      -1.1710      1.00000
     49      -1.0091      1.00000
     50      -0.8510      1.00000
     51      -0.6127      1.00000
     52      -0.5394      1.00000
     53      -0.3893      1.00000
     54      -0.2034      1.00000
     55      -0.1754      1.00000
     56      -0.0924      1.00000
     57      -0.0304      1.00000
     58      -0.0198      1.00000
     59       0.0404      1.00000
     60       0.0766      1.00000
     61       0.2163      0.73033
     62       0.2378      0.50148
     63       0.2481      0.38746
     64       0.4141      0.00000
     65       0.4227      0.00000
     66       0.5062      0.00000
     67       0.5629      0.00000
     68       0.5652      0.00000
     69       0.5682      0.00000
     70       0.6295      0.00000
     71       1.1579      0.00000
     72       1.2370      0.00000
     73       1.3609      0.00000
     74       1.6536      0.00000
     75       2.7399      0.00000
     76       2.8899      0.00000
     77       2.9337      0.00000
     78       2.9670      0.00000
     79       2.9752      0.00000
     80       3.0125      0.00000
     81       4.5483      0.00000
     82       5.4555      0.00000
     83       5.8475      0.00000
     84       5.9786      0.00000
     85       6.0576      0.00000
     86       6.1390      0.00000
     87       6.2315      0.00000
     88       6.3014      0.00000
     89       6.4896      0.00000
     90       6.5931      0.00000
     91       6.9876      0.00000
     92       7.0683      0.00000
     93       7.8354      0.00000
     94       7.9817      0.00000
     95       8.6902      0.00000
     96       9.3529      0.00000
     97       9.6807      0.00000
     98       9.9694      0.00000
     99      10.0954      0.00000
    100      10.5227      0.00000
    101      10.7920      0.00000
    102      10.8982      0.00000
    103      11.0399      0.00000
    104      11.2447      0.00000
    105      11.3064      0.00000
    106      11.3159      0.00000
    107      11.3855      0.00000
    108      11.7023      0.00000
    109      11.8045      0.00000
    110      11.9749      0.00000
    111      12.1650      0.00000
    112      12.2275      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9873      1.00000
      2     -16.2555      1.00000
      3      -8.2259      1.00000
      4      -7.1892      1.00000
      5      -7.1382      1.00000
      6      -6.2259      1.00000
      7      -5.9158      1.00000
      8      -5.8092      1.00000
      9      -5.6661      1.00000
     10      -5.5317      1.00000
     11      -5.4474      1.00000
     12      -5.3328      1.00000
     13      -5.2967      1.00000
     14      -5.1571      1.00000
     15      -5.1012      1.00000
     16      -4.8553      1.00000
     17      -4.8316      1.00000
     18      -4.6141      1.00000
     19      -4.5415      1.00000
     20      -4.4433      1.00000
     21      -4.4157      1.00000
     22      -4.1063      1.00000
     23      -4.0727      1.00000
     24      -4.0100      1.00000
     25      -3.9733      1.00000
     26      -3.8944      1.00000
     27      -3.8485      1.00000
     28      -3.6162      1.00000
     29      -3.5363      1.00000
     30      -3.4150      1.00000
     31      -3.2748      1.00000
     32      -3.2069      1.00000
     33      -3.1735      1.00000
     34      -3.1141      1.00000
     35      -3.0216      1.00000
     36      -2.9403      1.00000
     37      -2.8811      1.00000
     38      -2.8483      1.00000
     39      -2.7793      1.00000
     40      -2.7469      1.00000
     41      -2.7203      1.00000
     42      -2.6157      1.00000
     43      -2.4851      1.00000
     44      -2.4355      1.00000
     45      -2.3590      1.00000
     46      -2.0662      1.00000
     47      -1.9897      1.00000
     48      -1.9775      1.00000
     49      -1.8964      1.00000
     50      -1.7031      1.00000
     51      -1.6719      1.00000
     52      -1.5725      1.00000
     53      -1.5616      1.00000
     54      -1.4598      1.00000
     55      -1.4144      1.00000
     56      -1.2950      1.00000
     57      -1.2764      1.00000
     58      -1.1496      1.00000
     59      -0.9775      1.00000
     60      -0.8402      1.00000
     61      -0.7372      1.00000
     62      -0.6600      1.00000
     63      -0.5992      1.00000
     64      -0.4251      1.00000
     65      -0.3058      1.00000
     66      -0.0452      1.00000
     67      -0.0138      1.00000
     68       0.1297      0.99890
     69       0.2156      0.73653
     70       0.2881      0.07810
     71       0.6755      0.00000
     72       1.6269      0.00000
     73       2.1792      0.00000
     74       2.2457      0.00000
     75       2.2831      0.00000
     76       3.0614      0.00000
     77       3.1466      0.00000
     78       4.4695      0.00000
     79       4.8152      0.00000
     80       4.9809      0.00000
     81       5.0257      0.00000
     82       5.7623      0.00000
     83       6.2768      0.00000
     84       7.0386      0.00000
     85       7.4125      0.00000
     86       7.5649      0.00000
     87       7.6278      0.00000
     88       7.6424      0.00000
     89       7.7060      0.00000
     90       8.1057      0.00000
     91       8.1599      0.00000
     92       8.1808      0.00000
     93       8.3458      0.00000
     94       8.8759      0.00000
     95       9.0839      0.00000
     96       9.5804      0.00000
     97       9.6416      0.00000
     98       9.6787      0.00000
     99       9.7649      0.00000
    100       9.9951      0.00000
    101      10.1049      0.00000
    102      10.1709      0.00000
    103      10.5538      0.00000
    104      10.7619      0.00000
    105      10.9329      0.00000
    106      11.1594      0.00000
    107      11.6247      0.00000
    108      11.6626      0.00000
    109      11.8985      0.00000
    110      12.2349      0.00000
    111      12.4775      0.00000
    112      12.6125      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9867      1.00000
      2     -16.2618      1.00000
      3      -8.2034      1.00000
      4      -7.1755      1.00000
      5      -7.1367      1.00000
      6      -6.1768      1.00000
      7      -5.9198      1.00000
      8      -5.8585      1.00000
      9      -5.5841      1.00000
     10      -5.4952      1.00000
     11      -5.4395      1.00000
     12      -5.3287      1.00000
     13      -5.3271      1.00000
     14      -5.1676      1.00000
     15      -5.1218      1.00000
     16      -4.8536      1.00000
     17      -4.8328      1.00000
     18      -4.5983      1.00000
     19      -4.5427      1.00000
     20      -4.4513      1.00000
     21      -4.4250      1.00000
     22      -4.1316      1.00000
     23      -4.0518      1.00000
     24      -4.0195      1.00000
     25      -3.9629      1.00000
     26      -3.9423      1.00000
     27      -3.8497      1.00000
     28      -3.6583      1.00000
     29      -3.5338      1.00000
     30      -3.4462      1.00000
     31      -3.2899      1.00000
     32      -3.2208      1.00000
     33      -3.2015      1.00000
     34      -3.1457      1.00000
     35      -3.0324      1.00000
     36      -2.8867      1.00000
     37      -2.8500      1.00000
     38      -2.8039      1.00000
     39      -2.7779      1.00000
     40      -2.7530      1.00000
     41      -2.7294      1.00000
     42      -2.6023      1.00000
     43      -2.5069      1.00000
     44      -2.4264      1.00000
     45      -2.3425      1.00000
     46      -2.0094      1.00000
     47      -1.9896      1.00000
     48      -1.9327      1.00000
     49      -1.8293      1.00000
     50      -1.7753      1.00000
     51      -1.6577      1.00000
     52      -1.5733      1.00000
     53      -1.5530      1.00000
     54      -1.4688      1.00000
     55      -1.4469      1.00000
     56      -1.3940      1.00000
     57      -1.2888      1.00000
     58      -1.1548      1.00000
     59      -1.1142      1.00000
     60      -0.7210      1.00000
     61      -0.7084      1.00000
     62      -0.6569      1.00000
     63      -0.6057      1.00000
     64      -0.4659      1.00000
     65      -0.2909      1.00000
     66      -0.0594      1.00000
     67       0.0021      1.00000
     68       0.1075      0.99989
     69       0.1887      0.91808
     70       0.3089      0.02245
     71       0.6457      0.00000
     72       1.6579      0.00000
     73       2.2168      0.00000
     74       2.2674      0.00000
     75       2.2931      0.00000
     76       3.1039      0.00000
     77       3.1447      0.00000
     78       4.2689      0.00000
     79       4.7620      0.00000
     80       4.9134      0.00000
     81       5.0848      0.00000
     82       5.7980      0.00000
     83       6.3983      0.00000
     84       6.8557      0.00000
     85       7.4281      0.00000
     86       7.5901      0.00000
     87       7.6493      0.00000
     88       7.6886      0.00000
     89       7.7003      0.00000
     90       7.9846      0.00000
     91       8.1295      0.00000
     92       8.2029      0.00000
     93       8.4828      0.00000
     94       8.8099      0.00000
     95       9.1687      0.00000
     96       9.5388      0.00000
     97       9.6270      0.00000
     98       9.6694      0.00000
     99       9.7544      0.00000
    100       9.9841      0.00000
    101      10.0814      0.00000
    102      10.3274      0.00000
    103      10.5408      0.00000
    104      10.7772      0.00000
    105      10.9969      0.00000
    106      11.2825      0.00000
    107      11.4981      0.00000
    108      11.7801      0.00000
    109      11.9331      0.00000
    110      12.2744      0.00000
    111      12.5617      0.00000
    112      12.6508      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9871      1.00000
      2     -16.2582      1.00000
      3      -8.2187      1.00000
      4      -7.1727      1.00000
      5      -7.1437      1.00000
      6      -6.1871      1.00000
      7      -5.9032      1.00000
      8      -5.8680      1.00000
      9      -5.6432      1.00000
     10      -5.5147      1.00000
     11      -5.4264      1.00000
     12      -5.3284      1.00000
     13      -5.2959      1.00000
     14      -5.1454      1.00000
     15      -5.1073      1.00000
     16      -4.8548      1.00000
     17      -4.8312      1.00000
     18      -4.6160      1.00000
     19      -4.5464      1.00000
     20      -4.4555      1.00000
     21      -4.4135      1.00000
     22      -4.1014      1.00000
     23      -4.0787      1.00000
     24      -4.0157      1.00000
     25      -3.9718      1.00000
     26      -3.9198      1.00000
     27      -3.8553      1.00000
     28      -3.6228      1.00000
     29      -3.5390      1.00000
     30      -3.4287      1.00000
     31      -3.2879      1.00000
     32      -3.2095      1.00000
     33      -3.1853      1.00000
     34      -3.1328      1.00000
     35      -3.0213      1.00000
     36      -2.8816      1.00000
     37      -2.8656      1.00000
     38      -2.8419      1.00000
     39      -2.7840      1.00000
     40      -2.7611      1.00000
     41      -2.7364      1.00000
     42      -2.6035      1.00000
     43      -2.4906      1.00000
     44      -2.4418      1.00000
     45      -2.3473      1.00000
     46      -2.0645      1.00000
     47      -1.9881      1.00000
     48      -1.9732      1.00000
     49      -1.8488      1.00000
     50      -1.6961      1.00000
     51      -1.6390      1.00000
     52      -1.5895      1.00000
     53      -1.5596      1.00000
     54      -1.4598      1.00000
     55      -1.4248      1.00000
     56      -1.3981      1.00000
     57      -1.2832      1.00000
     58      -1.1568      1.00000
     59      -1.0928      1.00000
     60      -0.7566      1.00000
     61      -0.7028      1.00000
     62      -0.6470      1.00000
     63      -0.5957      1.00000
     64      -0.4383      1.00000
     65      -0.3376      1.00000
     66      -0.0407      1.00000
     67       0.0116      1.00000
     68       0.1234      0.99940
     69       0.2068      0.81082
     70       0.2950      0.05332
     71       0.6160      0.00000
     72       1.6948      0.00000
     73       2.1718      0.00000
     74       2.2342      0.00000
     75       2.2891      0.00000
     76       3.0861      0.00000
     77       3.1550      0.00000
     78       4.4009      0.00000
     79       4.6707      0.00000
     80       4.9227      0.00000
     81       5.1160      0.00000
     82       5.6589      0.00000
     83       6.3576      0.00000
     84       6.9602      0.00000
     85       7.4892      0.00000
     86       7.5347      0.00000
     87       7.5897      0.00000
     88       7.6439      0.00000
     89       7.7219      0.00000
     90       8.0602      0.00000
     91       8.1646      0.00000
     92       8.1973      0.00000
     93       8.5387      0.00000
     94       8.9197      0.00000
     95       9.1352      0.00000
     96       9.5166      0.00000
     97       9.6516      0.00000
     98       9.7825      0.00000
     99       9.8343      0.00000
    100      10.0049      0.00000
    101      10.0597      0.00000
    102      10.3619      0.00000
    103      10.5277      0.00000
    104      10.8096      0.00000
    105      11.0871      0.00000
    106      11.3079      0.00000
    107      11.5447      0.00000
    108      11.6422      0.00000
    109      11.7389      0.00000
    110      12.2376      0.00000
    111      12.5121      0.00000
    112      12.6106      0.00000
 Fermi energy:         0.2379625139

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9814      1.00000
      2     -16.2414      1.00000
      3      -9.0008      1.00000
      4      -8.1954      1.00000
      5      -7.3731      1.00000
      6      -6.8527      1.00000
      7      -6.3757      1.00000
      8      -6.3221      1.00000
      9      -6.3101      1.00000
     10      -6.2067      1.00000
     11      -6.1437      1.00000
     12      -6.1382      1.00000
     13      -6.0043      1.00000
     14      -5.7480      1.00000
     15      -5.7219      1.00000
     16      -5.6884      1.00000
     17      -5.6538      1.00000
     18      -5.4995      1.00000
     19      -5.4658      1.00000
     20      -5.3313      1.00000
     21      -4.2010      1.00000
     22      -3.9770      1.00000
     23      -3.9427      1.00000
     24      -3.7363      1.00000
     25      -3.7193      1.00000
     26      -3.6784      1.00000
     27      -3.5055      1.00000
     28      -3.3438      1.00000
     29      -3.3394      1.00000
     30      -3.1034      1.00000
     31      -3.0862      1.00000
     32      -3.0013      1.00000
     33      -2.9979      1.00000
     34      -2.9067      1.00000
     35      -2.6659      1.00000
     36      -2.6358      1.00000
     37      -2.6115      1.00000
     38      -2.4855      1.00000
     39      -2.1912      1.00000
     40      -2.0669      1.00000
     41      -1.9564      1.00000
     42      -1.4622      1.00000
     43      -1.2650      1.00000
     44      -1.2098      1.00000
     45      -1.1811      1.00000
     46      -1.1561      1.00000
     47      -1.1395      1.00000
     48      -1.1256      1.00000
     49      -0.9357      1.00000
     50      -0.8118      1.00000
     51      -0.5796      1.00000
     52      -0.5140      1.00000
     53      -0.3511      1.00000
     54      -0.1351      1.00000
     55      -0.1112      1.00000
     56      -0.0406      1.00000
     57       0.0179      1.00000
     58       0.0285      1.00000
     59       0.1015      0.99994
     60       0.1414      0.99684
     61       0.3642      0.00018
     62       0.3705      0.00009
     63       0.3807      0.00003
     64       0.4545      0.00000
     65       0.4578      0.00000
     66       0.5575      0.00000
     67       0.6029      0.00000
     68       0.6417      0.00000
     69       0.6479      0.00000
     70       0.6561      0.00000
     71       1.1740      0.00000
     72       1.2435      0.00000
     73       1.3695      0.00000
     74       1.6690      0.00000
     75       2.7758      0.00000
     76       2.9404      0.00000
     77       2.9752      0.00000
     78       2.9980      0.00000
     79       3.0127      0.00000
     80       3.0634      0.00000
     81       4.5548      0.00000
     82       5.4675      0.00000
     83       5.8562      0.00000
     84       5.9981      0.00000
     85       6.0869      0.00000
     86       6.1975      0.00000
     87       6.2653      0.00000
     88       6.3273      0.00000
     89       6.5230      0.00000
     90       6.6408      0.00000
     91       7.0333      0.00000
     92       7.1172      0.00000
     93       7.8637      0.00000
     94       8.0020      0.00000
     95       8.7214      0.00000
     96       9.3645      0.00000
     97       9.6930      0.00000
     98       9.9817      0.00000
     99      10.1138      0.00000
    100      10.5335      0.00000
    101      10.8124      0.00000
    102      10.9150      0.00000
    103      11.0524      0.00000
    104      11.2604      0.00000
    105      11.3155      0.00000
    106      11.3228      0.00000
    107      11.3994      0.00000
    108      11.7139      0.00000
    109      11.8144      0.00000
    110      11.9857      0.00000
    111      12.1795      0.00000
    112      12.2412      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9805      1.00000
      2     -16.2442      1.00000
      3      -8.2204      1.00000
      4      -7.1695      1.00000
      5      -7.1165      1.00000
      6      -6.2154      1.00000
      7      -5.8970      1.00000
      8      -5.7880      1.00000
      9      -5.6419      1.00000
     10      -5.4796      1.00000
     11      -5.3932      1.00000
     12      -5.2883      1.00000
     13      -5.2595      1.00000
     14      -5.1112      1.00000
     15      -5.0580      1.00000
     16      -4.7698      1.00000
     17      -4.7330      1.00000
     18      -4.5561      1.00000
     19      -4.4992      1.00000
     20      -4.4103      1.00000
     21      -4.3784      1.00000
     22      -4.0758      1.00000
     23      -4.0016      1.00000
     24      -3.9470      1.00000
     25      -3.9210      1.00000
     26      -3.8382      1.00000
     27      -3.7849      1.00000
     28      -3.5714      1.00000
     29      -3.4827      1.00000
     30      -3.3857      1.00000
     31      -3.2371      1.00000
     32      -3.1583      1.00000
     33      -3.1470      1.00000
     34      -3.0704      1.00000
     35      -2.9954      1.00000
     36      -2.9007      1.00000
     37      -2.8406      1.00000
     38      -2.8171      1.00000
     39      -2.7422      1.00000
     40      -2.7107      1.00000
     41      -2.6922      1.00000
     42      -2.5680      1.00000
     43      -2.4395      1.00000
     44      -2.3676      1.00000
     45      -2.2818      1.00000
     46      -2.0160      1.00000
     47      -1.8970      1.00000
     48      -1.8730      1.00000
     49      -1.8486      1.00000
     50      -1.6562      1.00000
     51      -1.6381      1.00000
     52      -1.5448      1.00000
     53      -1.5001      1.00000
     54      -1.4245      1.00000
     55      -1.3604      1.00000
     56      -1.2519      1.00000
     57      -1.2366      1.00000
     58      -1.0915      1.00000
     59      -0.9151      1.00000
     60      -0.7922      1.00000
     61      -0.6772      1.00000
     62      -0.6134      1.00000
     63      -0.5169      1.00000
     64      -0.3726      1.00000
     65      -0.2495      1.00000
     66       0.0076      1.00000
     67       0.0447      1.00000
     68       0.1994      0.86232
     69       0.3364      0.00267
     70       0.3785      0.00004
     71       0.7227      0.00000
     72       1.6763      0.00000
     73       2.2319      0.00000
     74       2.3170      0.00000
     75       2.3446      0.00000
     76       3.0828      0.00000
     77       3.1827      0.00000
     78       4.4899      0.00000
     79       4.8372      0.00000
     80       5.0157      0.00000
     81       5.0543      0.00000
     82       5.7921      0.00000
     83       6.2861      0.00000
     84       7.0526      0.00000
     85       7.4231      0.00000
     86       7.6003      0.00000
     87       7.6525      0.00000
     88       7.6598      0.00000
     89       7.7286      0.00000
     90       8.1285      0.00000
     91       8.1843      0.00000
     92       8.2066      0.00000
     93       8.3715      0.00000
     94       8.9060      0.00000
     95       9.1014      0.00000
     96       9.5939      0.00000
     97       9.6649      0.00000
     98       9.6986      0.00000
     99       9.7874      0.00000
    100      10.0087      0.00000
    101      10.1188      0.00000
    102      10.1866      0.00000
    103      10.5644      0.00000
    104      10.7778      0.00000
    105      10.9594      0.00000
    106      11.1852      0.00000
    107      11.6380      0.00000
    108      11.6782      0.00000
    109      11.9153      0.00000
    110      12.2577      0.00000
    111      12.4992      0.00000
    112      12.6314      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9799      1.00000
      2     -16.2505      1.00000
      3      -8.1979      1.00000
      4      -7.1567      1.00000
      5      -7.1152      1.00000
      6      -6.1658      1.00000
      7      -5.8996      1.00000
      8      -5.8413      1.00000
      9      -5.5556      1.00000
     10      -5.4533      1.00000
     11      -5.3801      1.00000
     12      -5.2937      1.00000
     13      -5.2826      1.00000
     14      -5.1254      1.00000
     15      -5.0768      1.00000
     16      -4.7664      1.00000
     17      -4.7283      1.00000
     18      -4.5445      1.00000
     19      -4.4971      1.00000
     20      -4.4154      1.00000
     21      -4.3869      1.00000
     22      -4.1057      1.00000
     23      -3.9879      1.00000
     24      -3.9498      1.00000
     25      -3.9194      1.00000
     26      -3.8809      1.00000
     27      -3.7826      1.00000
     28      -3.6150      1.00000
     29      -3.4874      1.00000
     30      -3.4003      1.00000
     31      -3.2650      1.00000
     32      -3.1874      1.00000
     33      -3.1515      1.00000
     34      -3.0936      1.00000
     35      -3.0035      1.00000
     36      -2.8444      1.00000
     37      -2.8146      1.00000
     38      -2.7691      1.00000
     39      -2.7446      1.00000
     40      -2.7222      1.00000
     41      -2.6948      1.00000
     42      -2.5598      1.00000
     43      -2.4646      1.00000
     44      -2.3609      1.00000
     45      -2.2675      1.00000
     46      -1.9253      1.00000
     47      -1.8826      1.00000
     48      -1.8557      1.00000
     49      -1.7978      1.00000
     50      -1.7368      1.00000
     51      -1.6048      1.00000
     52      -1.5503      1.00000
     53      -1.4935      1.00000
     54      -1.4296      1.00000
     55      -1.4123      1.00000
     56      -1.3447      1.00000
     57      -1.2402      1.00000
     58      -1.0995      1.00000
     59      -1.0567      1.00000
     60      -0.6646      1.00000
     61      -0.6239      1.00000
     62      -0.6075      1.00000
     63      -0.5573      1.00000
     64      -0.4106      1.00000
     65      -0.2311      1.00000
     66      -0.0123      1.00000
     67       0.0642      1.00000
     68       0.1742      0.96433
     69       0.3094      0.02170
     70       0.3927      0.00001
     71       0.7049      0.00000
     72       1.7075      0.00000
     73       2.2716      0.00000
     74       2.3351      0.00000
     75       2.3503      0.00000
     76       3.1327      0.00000
     77       3.1723      0.00000
     78       4.2833      0.00000
     79       4.7877      0.00000
     80       4.9489      0.00000
     81       5.1154      0.00000
     82       5.8241      0.00000
     83       6.4103      0.00000
     84       6.8672      0.00000
     85       7.4387      0.00000
     86       7.6004      0.00000
     87       7.6871      0.00000
     88       7.7180      0.00000
     89       7.7264      0.00000
     90       8.0150      0.00000
     91       8.1524      0.00000
     92       8.2233      0.00000
     93       8.5075      0.00000
     94       8.8390      0.00000
     95       9.1880      0.00000
     96       9.5568      0.00000
     97       9.6534      0.00000
     98       9.6859      0.00000
     99       9.7751      0.00000
    100       9.9974      0.00000
    101      10.0985      0.00000
    102      10.3394      0.00000
    103      10.5511      0.00000
    104      10.7926      0.00000
    105      11.0194      0.00000
    106      11.3087      0.00000
    107      11.5181      0.00000
    108      11.7942      0.00000
    109      11.9487      0.00000
    110      12.2973      0.00000
    111      12.5839      0.00000
    112      12.6682      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9803      1.00000
      2     -16.2469      1.00000
      3      -8.2133      1.00000
      4      -7.1524      1.00000
      5      -7.1225      1.00000
      6      -6.1763      1.00000
      7      -5.8868      1.00000
      8      -5.8428      1.00000
      9      -5.6198      1.00000
     10      -5.4601      1.00000
     11      -5.3753      1.00000
     12      -5.2835      1.00000
     13      -5.2595      1.00000
     14      -5.1006      1.00000
     15      -5.0647      1.00000
     16      -4.7701      1.00000
     17      -4.7321      1.00000
     18      -4.5575      1.00000
     19      -4.5057      1.00000
     20      -4.4220      1.00000
     21      -4.3763      1.00000
     22      -4.0716      1.00000
     23      -4.0092      1.00000
     24      -3.9431      1.00000
     25      -3.9307      1.00000
     26      -3.8615      1.00000
     27      -3.7904      1.00000
     28      -3.5820      1.00000
     29      -3.4870      1.00000
     30      -3.3842      1.00000
     31      -3.2592      1.00000
     32      -3.1747      1.00000
     33      -3.1436      1.00000
     34      -3.0799      1.00000
     35      -2.9948      1.00000
     36      -2.8402      1.00000
     37      -2.8317      1.00000
     38      -2.8118      1.00000
     39      -2.7470      1.00000
     40      -2.7260      1.00000
     41      -2.7035      1.00000
     42      -2.5586      1.00000
     43      -2.4474      1.00000
     44      -2.3742      1.00000
     45      -2.2727      1.00000
     46      -2.0119      1.00000
     47      -1.8943      1.00000
     48      -1.8612      1.00000
     49      -1.8153      1.00000
     50      -1.6510      1.00000
     51      -1.5953      1.00000
     52      -1.5333      1.00000
     53      -1.5266      1.00000
     54      -1.4251      1.00000
     55      -1.3727      1.00000
     56      -1.3642      1.00000
     57      -1.2333      1.00000
     58      -1.1002      1.00000
     59      -1.0368      1.00000
     60      -0.6989      1.00000
     61      -0.6421      1.00000
     62      -0.5913      1.00000
     63      -0.5378      1.00000
     64      -0.3772      1.00000
     65      -0.2769      1.00000
     66       0.0101      1.00000
     67       0.0701      1.00000
     68       0.1909      0.90853
     69       0.3257      0.00656
     70       0.3856      0.00001
     71       0.6681      0.00000
     72       1.7449      0.00000
     73       2.2139      0.00000
     74       2.3149      0.00000
     75       2.3503      0.00000
     76       3.1120      0.00000
     77       3.1860      0.00000
     78       4.4191      0.00000
     79       4.6967      0.00000
     80       4.9517      0.00000
     81       5.1432      0.00000
     82       5.6914      0.00000
     83       6.3715      0.00000
     84       6.9724      0.00000
     85       7.4998      0.00000
     86       7.5455      0.00000
     87       7.6257      0.00000
     88       7.6746      0.00000
     89       7.7473      0.00000
     90       8.0911      0.00000
     91       8.1854      0.00000
     92       8.2206      0.00000
     93       8.5625      0.00000
     94       8.9508      0.00000
     95       9.1514      0.00000
     96       9.5333      0.00000
     97       9.6737      0.00000
     98       9.8094      0.00000
     99       9.8502      0.00000
    100      10.0244      0.00000
    101      10.0719      0.00000
    102      10.3734      0.00000
    103      10.5375      0.00000
    104      10.8251      0.00000
    105      11.1133      0.00000
    106      11.3309      0.00000
    107      11.5609      0.00000
    108      11.6574      0.00000
    109      11.7536      0.00000
    110      12.2607      0.00000
    111      12.5342      0.00000
    112      12.6332      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.042  -0.190  -0.003  -1.706  -0.005   0.028   0.012   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.623   0.076  -0.070  -0.199  -0.003  -2.686  -0.048   0.047   0.030   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.042   0.076   4.491   0.111  -0.031   0.030  -0.049  -2.939  -0.072   0.021   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.190  -0.070   0.111   4.560   0.005   0.026   0.047  -0.071  -2.643  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.199  -0.031   0.005   2.548   0.002   0.019   0.020  -0.004  -1.712  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.030   0.026   0.002   2.463   0.002  -0.020   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.686  -0.049   0.047   0.019   0.002   2.635   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.020   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.012   0.047  -0.072  -2.643  -0.004   0.104  -0.033   0.047   2.606   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.030   0.021  -0.002  -1.712  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.020   0.143   0.026   0.057  -0.116  -0.012  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.020   0.062   0.010   0.028   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.001  -0.000   0.001   0.000  -0.001   0.000
  0.143   0.010   0.189   0.008   0.084  -0.096  -0.006  -0.110  -0.005  -0.056   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.028   0.008   0.089   0.006  -0.017  -0.018  -0.005  -0.051  -0.004  -0.002  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.084   0.006   0.119  -0.039  -0.007  -0.051  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.012  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.011   0.004   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.051   0.057   0.004   0.058   0.003   0.034  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.011   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.056  -0.004  -0.072   0.026   0.004   0.034   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.001   0.020  -0.002   0.012  -0.011   0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.097        -0.008
    CHARGE:  cpu time      0.3791: real time      0.3791
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8921: real time      1.8924
    STRESS:  cpu time      3.1722: real time      3.1728
    FORCOR:  cpu time      0.0443: real time      0.0442
    FORHAR:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0842: real time      0.0842
    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   289.56963   289.56963   289.56963
  Ewald   35323.60165 35315.63034-42105.01540   129.54813   105.25039    99.56253
  Hartree 37512.88314 37531.02768-36593.94891    77.34464    53.93803    47.51201
  E(xc)    -592.07108  -592.22281  -598.17552     0.18100     0.22078     0.21277
  Local  -75154.61928-75172.46723 76254.71428  -193.18174  -147.06509  -134.49400
  n-local    -3.42420    -2.01715    -3.79845     3.94829     1.38225     1.35832
  augment   629.31138   629.16275   672.96890    -2.49898    -1.29217    -1.50998
  Kinetic  1975.34869  1981.64051  2093.68098   -15.67532   -12.34971   -12.69105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.40006   -19.67627     9.99551    -0.33398     0.08448    -0.04941
  in kB     -56.89413   -57.70416    29.31362    -0.97945     0.24775    -0.14489
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.363E-01 0.192E+04   -.138E+00 -.418E-01 -.192E+04   0.906E-02 0.219E-02 -.120E+01   -.184E-03 -.135E-03 0.622E-03
   -.678E-01 0.837E-01 0.192E+04   0.136E+00 -.833E-01 -.192E+04   -.559E-01 0.119E-02 -.109E+01   0.187E-03 -.328E-03 0.815E-03
   0.763E-01 -.914E-01 0.192E+04   -.372E-01 0.141E+00 -.192E+04   -.180E-01 -.377E-01 -.128E+01   -.167E-03 0.330E-03 0.786E-03
   -.813E-02 0.186E-01 0.192E+04   0.345E-01 -.178E-01 -.192E+04   -.385E-01 -.373E-02 -.207E+01   0.167E-03 0.126E-03 0.104E-02
   0.481E+00 0.246E+01 0.216E+03   -.489E+00 -.275E+01 -.216E+03   0.218E-01 0.245E+00 0.101E+01   0.504E-04 0.134E-03 0.658E-03
   0.492E+00 -.861E+00 0.216E+03   -.445E+00 0.841E+00 -.216E+03   -.608E-01 0.404E-01 0.105E+01   -.482E-04 0.158E-03 0.591E-03
   -.255E+01 -.411E+00 0.214E+03   0.286E+01 0.629E+00 -.214E+03   -.265E+00 -.254E+00 0.998E+00   0.391E-04 -.143E-03 0.563E-03
   0.340E+01 -.445E+00 0.216E+03   -.361E+01 0.586E+00 -.216E+03   0.156E+00 -.123E+00 0.995E+00   -.561E-04 -.803E-04 0.471E-03
   0.157E+02 0.128E+02 -.133E+04   -.157E+02 -.127E+02 0.134E+04   -.229E-01 -.461E-01 -.108E+01   0.439E-03 -.351E-02 -.206E-02
   -.133E+02 0.441E+01 -.145E+04   0.132E+02 -.450E+01 0.145E+04   0.731E-01 0.105E+00 0.356E+00   0.455E-03 -.277E-02 -.974E-03
   -.792E+01 -.179E+02 -.145E+04   0.787E+01 0.181E+02 0.145E+04   0.552E-01 -.152E+00 0.116E+01   0.439E-04 -.200E-02 -.458E-03
   0.583E+01 -.929E+00 -.146E+04   -.579E+01 0.920E+00 0.146E+04   -.387E-01 0.180E-01 0.774E+00   0.339E-03 -.220E-02 -.556E-03
   0.122E+03 0.147E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.235E+02 0.285E+02 -.671E+01   0.100E-02 0.105E-02 0.696E-03
   -.703E+02 -.163E+03 -.135E+04   0.527E+02 0.204E+03 0.136E+04   0.176E+02 -.412E+02 -.157E+02   0.104E-02 0.194E-02 0.171E-02
   -.874E+02 0.259E+02 -.218E+03   0.948E+02 -.291E+02 0.218E+03   -.742E+01 0.322E+01 -.245E+00   0.495E-05 0.929E-04 0.754E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.970E+01 0.230E+02   -.142E-13 -.355E-14 0.193E-11   0.336E+02 -.970E+01 -.230E+02   0.331E-02 -.733E-02 0.398E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004459     -0.003457     -1.024276
      4.15779      0.80017      8.00000         0.012841      0.001295     -0.939309
      2.77186      3.20067      8.00000         0.021037      0.012730     -1.058172
      5.54372      3.20067      8.00000        -0.011913     -0.002762     -1.479165
      5.54372      1.60033     10.26321         0.014477     -0.044125      1.185818
      2.77186      1.60033     10.26321        -0.013578      0.020350      1.008332
      6.92965      4.00083     10.26321         0.043764     -0.035737      1.179490
      4.15779      4.00083     10.26321        -0.058561      0.017967      1.118368
      8.26951      4.78635     12.75292        -0.000217      0.005878      0.000663
      5.50080      4.78120     12.66046        -0.000803      0.005459      0.000250
      6.88249      2.38225     12.67735        -0.000490      0.006664      0.000073
      4.11541      2.38494     12.66558         0.000019      0.006669      0.000128
      8.24924      4.69540     14.77489        -0.002146      0.006049      0.001754
      0.71571      0.90915     15.38904        -0.002084      0.001587      0.000750
      1.61528      0.50225     15.40913         0.002115      0.001434      0.005296
 -----------------------------------------------------------------------------------
    total drift:                               -0.000788     -0.000262     -0.000602


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73768841 eV

  energy  without entropy=      -84.71357888  energy(sigma->0) =      -84.72563365
 d Force = 0.5035444E-04[ 0.492E-04, 0.515E-04]  d Energy = 0.4934701E-04 0.101E-05
 d Force = 0.1482029E+01[ 0.148E+01, 0.148E+01]  d Ewald  = 0.1482028E+01 0.119E-05
 


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


    POTLOK:  cpu time      2.3066: real time      2.3072


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.232E-05   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 163.7969
 eigenvalue spectrum of G is818.2196 85.9900 36.5511 36.5511  1.2271  4.2428


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2814: real time      0.2815
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2922: real time      0.2922
     LOOP+:  cpu time     41.5964: real time     41.6085


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0904: real time      0.0904
    SETDIJ:  cpu time      2.1869: real time      2.1875
     EDDAV:  cpu time      1.2724: real time      1.2735
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2868: real time      0.2869
    MIXING:  cpu time      0.0803: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time      3.9175: real time      3.9192

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1567317E-03  (-0.2186966E-01)
 number of electron     133.0000010 magnetization       1.1184064
 augmentation part       38.4826878 magnetization       0.5773261

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009034 electrons x Angstroem
 Tr[quadrupol]      -642.833288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.207944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83939E-02    rms(broyden)= 0.83597E-02
  rms(prec ) = 0.85658E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77756359
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.00045751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70983194
  PAW double counting   =     11454.82430487   -11150.30247215
  entropy T*S    EENTRO =        -0.02410281
  eigenvalues    EBANDS =      -484.55775723
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73753175 eV

  energy without entropy =      -84.71342894  energy(sigma->0) =      -84.72548035


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




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


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.1588: real time      2.1596
     EDDAV:  cpu time      1.3000: real time      1.3006
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2661: real time      0.2661
    MIXING:  cpu time      0.0659: real time      0.0660
    --------------------------------------------
      LOOP:  cpu time      3.9037: real time      3.9052

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2682722E-03  (-0.3032199E-03)
 number of electron     133.0000010 magnetization       1.1184782
 augmentation part       38.4829713 magnetization       0.5772919

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008886 electrons x Angstroem
 Tr[quadrupol]      -642.833270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49935E-02    rms(broyden)= 0.49885E-02
  rms(prec ) = 0.52212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9270
  0.9270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77414970
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38446.99606361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70985219
  PAW double counting   =     11454.77937767   -11150.25738393
  entropy T*S    EENTRO =        -0.02410761
  eigenvalues    EBANDS =      -484.55918196
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73780002 eV

  energy without entropy =      -84.71369241  energy(sigma->0) =      -84.72574622


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0981
    SETDIJ:  cpu time      2.1428: real time      2.1433
     EDDAV:  cpu time      1.2929: real time      1.2933
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3335: real time      0.3336
    MIXING:  cpu time      0.0684: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      3.9364: real time      3.9374

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.8894684E-05  (-0.1055117E-04)
 number of electron     133.0000010 magnetization       1.1184482
 augmentation part       38.4824908 magnetization       0.5776820

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009562 electrons x Angstroem
 Tr[quadrupol]      -642.834835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.220085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35907E-02    rms(broyden)= 0.35903E-02
  rms(prec ) = 0.41854E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9122
  1.2175  0.6068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78970384
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.02688924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70982337
  PAW double counting   =     11454.76924048   -11150.24637312
  entropy T*S    EENTRO =        -0.02412165
  eigenvalues    EBANDS =      -484.54473235
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73779113 eV

  energy without entropy =      -84.71366948  energy(sigma->0) =      -84.72573030


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1049: real time      0.1054
    SETDIJ:  cpu time      2.1680: real time      2.1705
     EDDAV:  cpu time      1.3196: real time      1.3202
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2753: real time      0.2753
    MIXING:  cpu time      0.0677: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time      3.9360: real time      3.9397

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3799428E-04  (-0.2864783E-04)
 number of electron     133.0000010 magnetization       1.1184743
 augmentation part       38.4826724 magnetization       0.5770475

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007693 electrons x Angstroem
 Tr[quadrupol]      -642.833199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.177067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51052E-02    rms(broyden)= 0.51046E-02
  rms(prec ) = 0.74336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8874
  1.6550  0.7596  0.2476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74669116
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.03110876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71058126
  PAW double counting   =     11454.71440725   -11150.19175024
  entropy T*S    EENTRO =        -0.02403062
  eigenvalues    EBANDS =      -484.49817673
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73782912 eV

  energy without entropy =      -84.71379851  energy(sigma->0) =      -84.72581381


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.1713: real time      2.1720
     EDDAV:  cpu time      1.3085: real time      1.3092
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2681: real time      0.2681
    MIXING:  cpu time      0.0702: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time      3.9201: real time      3.9216

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3749348E-04  (-0.2711267E-04)
 number of electron     133.0000010 magnetization       1.1185958
 augmentation part       38.4828955 magnetization       0.5767857

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009460 electrons x Angstroem
 Tr[quadrupol]      -642.833737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33180E-02    rms(broyden)= 0.33178E-02
  rms(prec ) = 0.38888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8917
  2.1844  0.8567  0.3458  0.1799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78736292
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.00262810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71038541
  PAW double counting   =     11454.66629132   -11150.14351632
  entropy T*S    EENTRO =        -0.02416728
  eigenvalues    EBANDS =      -484.56707713
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73779163 eV

  energy without entropy =      -84.71362435  energy(sigma->0) =      -84.72570799


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




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


    POTLOK:  cpu time      0.0988: real time      0.0988
    SETDIJ:  cpu time      2.1822: real time      2.1826
     EDDAV:  cpu time      1.2854: real time      1.2859
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2684: real time      0.2685
    MIXING:  cpu time      0.0710: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time      3.9064: real time      3.9075

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.6570648E-05  (-0.3092056E-05)
 number of electron     133.0000010 magnetization       1.1185773
 augmentation part       38.4827050 magnetization       0.5778152

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009126 electrons x Angstroem
 Tr[quadrupol]      -642.835005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.210061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88825E-03    rms(broyden)= 0.88820E-03
  rms(prec ) = 0.93804E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8622
  2.3135  0.8141  0.6668  0.3334  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77968045
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.04009271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71021866
  PAW double counting   =     11454.67960722   -11150.15651979
  entropy T*S    EENTRO =        -0.02409140
  eigenvalues    EBANDS =      -484.52214504
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73778506 eV

  energy without entropy =      -84.71369366  energy(sigma->0) =      -84.72573936


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1000
    SETDIJ:  cpu time      2.1783: real time      2.1790
     EDDAV:  cpu time      1.3525: real time      1.3537
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2718: real time      0.2728
    MIXING:  cpu time      0.0715: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time      3.9747: real time      3.9779

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.4394242E-06  (-0.2892626E-06)
 number of electron     133.0000010 magnetization       1.1186098
 augmentation part       38.4826621 magnetization       0.5773150

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009109 electrons x Angstroem
 Tr[quadrupol]      -642.835117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.209657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52720E-03    rms(broyden)= 0.52719E-03
  rms(prec ) = 0.56073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.3263  0.7983  0.7983  0.1844  0.3832  0.3300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77927718
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.04249007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71020517
  PAW double counting   =     11454.67370506   -11150.15047096
  entropy T*S    EENTRO =        -0.02411620
  eigenvalues    EBANDS =      -484.51945323
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73778550 eV

  energy without entropy =      -84.71366930  energy(sigma->0) =      -84.72572740


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1014
    SETDIJ:  cpu time      2.1895: real time      2.1903
     EDDAV:  cpu time      1.3085: real time      1.3111
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3021: real time      0.3022
    MIXING:  cpu time      0.0739: real time      0.0739
    --------------------------------------------
      LOOP:  cpu time      3.9757: real time      3.9795

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2592205E-06  (-0.5612957E-07)
 number of electron     133.0000010 magnetization       1.1186321
 augmentation part       38.4826672 magnetization       0.5775607

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009122 electrons x Angstroem
 Tr[quadrupol]      -642.835254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.209956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29147E-03    rms(broyden)= 0.29146E-03
  rms(prec ) = 0.30777E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8370
  2.3354  0.9914  0.9914  0.6840  0.1839  0.3582  0.3144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77957538
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.04550518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71022778
  PAW double counting   =     11454.67273329   -11150.14949780
  entropy T*S    EENTRO =        -0.02410161
  eigenvalues    EBANDS =      -484.51677464
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73778524 eV

  energy without entropy =      -84.71368362  energy(sigma->0) =      -84.72573443


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1020
    SETDIJ:  cpu time      2.1935: real time      2.1949
     EDDAV:  cpu time      1.1872: real time      1.1875
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.4834: real time      3.4851

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7658673E-07  (-0.2174065E-07)
 number of electron     133.0000010 magnetization       1.1186321
 augmentation part       38.4826672 magnetization       0.5775607

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009143 electrons x Angstroem
 Tr[quadrupol]      -642.835411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.210443 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78006309
  Ewald energy   TEWEN  =     28531.25959819
  -Hartree energ DENC   =    -38447.04856013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71029085
  PAW double counting   =     11454.67112987   -11150.14793429
  entropy T*S    EENTRO =        -0.02410905
  eigenvalues    EBANDS =      -484.51422321
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73778531 eV

  energy without entropy =      -84.71367626  energy(sigma->0) =      -84.72573079


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




 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 -73.5506       2 -73.5693       3 -73.5714       4 -73.5824       5 -73.9432
       6 -73.7813       7 -73.9321       8 -73.9458       9 -74.4378      10 -73.4754
      11 -73.5030      12 -73.4443      13 -76.5457      14 -76.9618      15 -39.8256
 
 
 
 E-fermi :   0.2383     XC(G=0):  -5.8505     alpha+bet : -5.8266

 val. band max:        0.2382346597   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2483197581   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0100850984
 Fermi energy:         0.2382718294

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9873      1.00000
      2     -16.2527      1.00000
      3      -9.0155      1.00000
      4      -8.2006      1.00000
      5      -7.3799      1.00000
      6      -6.8976      1.00000
      7      -6.4431      1.00000
      8      -6.4033      1.00000
      9      -6.3963      1.00000
     10      -6.2369      1.00000
     11      -6.1750      1.00000
     12      -6.1705      1.00000
     13      -6.0254      1.00000
     14      -5.7685      1.00000
     15      -5.7401      1.00000
     16      -5.7193      1.00000
     17      -5.6723      1.00000
     18      -5.5557      1.00000
     19      -5.5206      1.00000
     20      -5.3660      1.00000
     21      -4.2180      1.00000
     22      -3.9991      1.00000
     23      -3.9647      1.00000
     24      -3.7983      1.00000
     25      -3.7793      1.00000
     26      -3.7442      1.00000
     27      -3.5909      1.00000
     28      -3.4606      1.00000
     29      -3.4582      1.00000
     30      -3.1493      1.00000
     31      -3.1374      1.00000
     32      -3.0308      1.00000
     33      -3.0261      1.00000
     34      -2.9477      1.00000
     35      -2.7282      1.00000
     36      -2.7046      1.00000
     37      -2.6632      1.00000
     38      -2.5151      1.00000
     39      -2.2195      1.00000
     40      -2.0913      1.00000
     41      -1.9846      1.00000
     42      -1.4962      1.00000
     43      -1.3408      1.00000
     44      -1.2542      1.00000
     45      -1.2465      1.00000
     46      -1.2078      1.00000
     47      -1.1972      1.00000
     48      -1.1706      1.00000
     49      -1.0085      1.00000
     50      -0.8508      1.00000
     51      -0.6125      1.00000
     52      -0.5389      1.00000
     53      -0.3891      1.00000
     54      -0.2031      1.00000
     55      -0.1753      1.00000
     56      -0.0921      1.00000
     57      -0.0297      1.00000
     58      -0.0199      1.00000
     59       0.0410      1.00000
     60       0.0766      1.00000
     61       0.2166      0.73036
     62       0.2382      0.50042
     63       0.2483      0.38813
     64       0.4145      0.00000
     65       0.4232      0.00000
     66       0.5060      0.00000
     67       0.5633      0.00000
     68       0.5655      0.00000
     69       0.5685      0.00000
     70       0.6299      0.00000
     71       1.1584      0.00000
     72       1.2376      0.00000
     73       1.3612      0.00000
     74       1.6536      0.00000
     75       2.7406      0.00000
     76       2.8891      0.00000
     77       2.9347      0.00000
     78       2.9677      0.00000
     79       2.9750      0.00000
     80       3.0128      0.00000
     81       4.5462      0.00000
     82       5.4520      0.00000
     83       5.8494      0.00000
     84       5.9777      0.00000
     85       6.0571      0.00000
     86       6.1394      0.00000
     87       6.2297      0.00000
     88       6.3014      0.00000
     89       6.4813      0.00000
     90       6.5921      0.00000
     91       6.9875      0.00000
     92       7.0671      0.00000
     93       7.8340      0.00000
     94       7.9806      0.00000
     95       8.6842      0.00000
     96       9.3531      0.00000
     97       9.6788      0.00000
     98       9.9693      0.00000
     99      10.0948      0.00000
    100      10.5217      0.00000
    101      10.7895      0.00000
    102      10.8980      0.00000
    103      11.0370      0.00000
    104      11.2441      0.00000
    105      11.3067      0.00000
    106      11.3159      0.00000
    107      11.3829      0.00000
    108      11.6967      0.00000
    109      11.7999      0.00000
    110      11.9669      0.00000
    111      12.1618      0.00000
    112      12.2165      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9864      1.00000
      2     -16.2554      1.00000
      3      -8.2249      1.00000
      4      -7.1888      1.00000
      5      -7.1378      1.00000
      6      -6.2255      1.00000
      7      -5.9152      1.00000
      8      -5.8088      1.00000
      9      -5.6652      1.00000
     10      -5.5316      1.00000
     11      -5.4472      1.00000
     12      -5.3324      1.00000
     13      -5.2964      1.00000
     14      -5.1566      1.00000
     15      -5.1008      1.00000
     16      -4.8549      1.00000
     17      -4.8313      1.00000
     18      -4.6135      1.00000
     19      -4.5408      1.00000
     20      -4.4427      1.00000
     21      -4.4150      1.00000
     22      -4.1060      1.00000
     23      -4.0724      1.00000
     24      -4.0097      1.00000
     25      -3.9730      1.00000
     26      -3.8938      1.00000
     27      -3.8474      1.00000
     28      -3.6150      1.00000
     29      -3.5354      1.00000
     30      -3.4145      1.00000
     31      -3.2738      1.00000
     32      -3.2067      1.00000
     33      -3.1727      1.00000
     34      -3.1136      1.00000
     35      -3.0212      1.00000
     36      -2.9401      1.00000
     37      -2.8806      1.00000
     38      -2.8478      1.00000
     39      -2.7791      1.00000
     40      -2.7465      1.00000
     41      -2.7200      1.00000
     42      -2.6153      1.00000
     43      -2.4838      1.00000
     44      -2.4356      1.00000
     45      -2.3594      1.00000
     46      -2.0663      1.00000
     47      -1.9894      1.00000
     48      -1.9771      1.00000
     49      -1.8951      1.00000
     50      -1.7026      1.00000
     51      -1.6716      1.00000
     52      -1.5718      1.00000
     53      -1.5616      1.00000
     54      -1.4594      1.00000
     55      -1.4139      1.00000
     56      -1.2948      1.00000
     57      -1.2760      1.00000
     58      -1.1492      1.00000
     59      -0.9774      1.00000
     60      -0.8397      1.00000
     61      -0.7368      1.00000
     62      -0.6599      1.00000
     63      -0.5993      1.00000
     64      -0.4249      1.00000
     65      -0.3060      1.00000
     66      -0.0446      1.00000
     67      -0.0131      1.00000
     68       0.1304      0.99886
     69       0.2159      0.73662
     70       0.2879      0.08028
     71       0.6748      0.00000
     72       1.6268      0.00000
     73       2.1794      0.00000
     74       2.2456      0.00000
     75       2.2833      0.00000
     76       3.0617      0.00000
     77       3.1469      0.00000
     78       4.4692      0.00000
     79       4.8150      0.00000
     80       4.9808      0.00000
     81       5.0257      0.00000
     82       5.7620      0.00000
     83       6.2746      0.00000
     84       7.0332      0.00000
     85       7.4135      0.00000
     86       7.5635      0.00000
     87       7.6238      0.00000
     88       7.6389      0.00000
     89       7.6993      0.00000
     90       8.1016      0.00000
     91       8.1597      0.00000
     92       8.1768      0.00000
     93       8.3459      0.00000
     94       8.8743      0.00000
     95       9.0834      0.00000
     96       9.5786      0.00000
     97       9.6337      0.00000
     98       9.6769      0.00000
     99       9.7643      0.00000
    100       9.9928      0.00000
    101      10.1015      0.00000
    102      10.1686      0.00000
    103      10.5536      0.00000
    104      10.7623      0.00000
    105      10.9171      0.00000
    106      11.1469      0.00000
    107      11.6242      0.00000
    108      11.6624      0.00000
    109      11.8960      0.00000
    110      12.2326      0.00000
    111      12.4737      0.00000
    112      12.6094      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9858      1.00000
      2     -16.2616      1.00000
      3      -8.2026      1.00000
      4      -7.1751      1.00000
      5      -7.1363      1.00000
      6      -6.1765      1.00000
      7      -5.9191      1.00000
      8      -5.8582      1.00000
      9      -5.5829      1.00000
     10      -5.4949      1.00000
     11      -5.4393      1.00000
     12      -5.3284      1.00000
     13      -5.3268      1.00000
     14      -5.1671      1.00000
     15      -5.1214      1.00000
     16      -4.8532      1.00000
     17      -4.8325      1.00000
     18      -4.5976      1.00000
     19      -4.5421      1.00000
     20      -4.4507      1.00000
     21      -4.4244      1.00000
     22      -4.1311      1.00000
     23      -4.0513      1.00000
     24      -4.0190      1.00000
     25      -3.9627      1.00000
     26      -3.9418      1.00000
     27      -3.8488      1.00000
     28      -3.6576      1.00000
     29      -3.5331      1.00000
     30      -3.4457      1.00000
     31      -3.2893      1.00000
     32      -3.2201      1.00000
     33      -3.2012      1.00000
     34      -3.1452      1.00000
     35      -3.0319      1.00000
     36      -2.8862      1.00000
     37      -2.8499      1.00000
     38      -2.8034      1.00000
     39      -2.7775      1.00000
     40      -2.7528      1.00000
     41      -2.7291      1.00000
     42      -2.6018      1.00000
     43      -2.5063      1.00000
     44      -2.4263      1.00000
     45      -2.3421      1.00000
     46      -2.0090      1.00000
     47      -1.9892      1.00000
     48      -1.9326      1.00000
     49      -1.8287      1.00000
     50      -1.7747      1.00000
     51      -1.6572      1.00000
     52      -1.5728      1.00000
     53      -1.5525      1.00000
     54      -1.4684      1.00000
     55      -1.4464      1.00000
     56      -1.3940      1.00000
     57      -1.2884      1.00000
     58      -1.1543      1.00000
     59      -1.1141      1.00000
     60      -0.7208      1.00000
     61      -0.7082      1.00000
     62      -0.6566      1.00000
     63      -0.6050      1.00000
     64      -0.4662      1.00000
     65      -0.2908      1.00000
     66      -0.0588      1.00000
     67       0.0024      1.00000
     68       0.1081      0.99988
     69       0.1890      0.91813
     70       0.3088      0.02302
     71       0.6453      0.00000
     72       1.6579      0.00000
     73       2.2171      0.00000
     74       2.2673      0.00000
     75       2.2935      0.00000
     76       3.1042      0.00000
     77       3.1449      0.00000
     78       4.2690      0.00000
     79       4.7623      0.00000
     80       4.9136      0.00000
     81       5.0843      0.00000
     82       5.7976      0.00000
     83       6.3963      0.00000
     84       6.8506      0.00000
     85       7.4296      0.00000
     86       7.5883      0.00000
     87       7.6476      0.00000
     88       7.6824      0.00000
     89       7.6936      0.00000
     90       7.9746      0.00000
     91       8.1304      0.00000
     92       8.2025      0.00000
     93       8.4823      0.00000
     94       8.8087      0.00000
     95       9.1683      0.00000
     96       9.5354      0.00000
     97       9.6209      0.00000
     98       9.6690      0.00000
     99       9.7529      0.00000
    100       9.9795      0.00000
    101      10.0779      0.00000
    102      10.3240      0.00000
    103      10.5362      0.00000
    104      10.7773      0.00000
    105      10.9865      0.00000
    106      11.2749      0.00000
    107      11.4955      0.00000
    108      11.7799      0.00000
    109      11.9304      0.00000
    110      12.2713      0.00000
    111      12.5535      0.00000
    112      12.6476      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9861      1.00000
      2     -16.2580      1.00000
      3      -8.2178      1.00000
      4      -7.1721      1.00000
      5      -7.1432      1.00000
      6      -6.1870      1.00000
      7      -5.9023      1.00000
      8      -5.8676      1.00000
      9      -5.6417      1.00000
     10      -5.5137      1.00000
     11      -5.4254      1.00000
     12      -5.3280      1.00000
     13      -5.2954      1.00000
     14      -5.1446      1.00000
     15      -5.1066      1.00000
     16      -4.8544      1.00000
     17      -4.8308      1.00000
     18      -4.6159      1.00000
     19      -4.5465      1.00000
     20      -4.4549      1.00000
     21      -4.4134      1.00000
     22      -4.1009      1.00000
     23      -4.0780      1.00000
     24      -4.0150      1.00000
     25      -3.9712      1.00000
     26      -3.9197      1.00000
     27      -3.8557      1.00000
     28      -3.6230      1.00000
     29      -3.5393      1.00000
     30      -3.4283      1.00000
     31      -3.2873      1.00000
     32      -3.2098      1.00000
     33      -3.1855      1.00000
     34      -3.1327      1.00000
     35      -3.0212      1.00000
     36      -2.8815      1.00000
     37      -2.8647      1.00000
     38      -2.8417      1.00000
     39      -2.7830      1.00000
     40      -2.7608      1.00000
     41      -2.7359      1.00000
     42      -2.6035      1.00000
     43      -2.4911      1.00000
     44      -2.4407      1.00000
     45      -2.3464      1.00000
     46      -2.0634      1.00000
     47      -1.9878      1.00000
     48      -1.9729      1.00000
     49      -1.8488      1.00000
     50      -1.6960      1.00000
     51      -1.6389      1.00000
     52      -1.5889      1.00000
     53      -1.5597      1.00000
     54      -1.4595      1.00000
     55      -1.4244      1.00000
     56      -1.3974      1.00000
     57      -1.2830      1.00000
     58      -1.1564      1.00000
     59      -1.0925      1.00000
     60      -0.7558      1.00000
     61      -0.7024      1.00000
     62      -0.6462      1.00000
     63      -0.5958      1.00000
     64      -0.4377      1.00000
     65      -0.3370      1.00000
     66      -0.0410      1.00000
     67       0.0113      1.00000
     68       0.1231      0.99944
     69       0.2070      0.81183
     70       0.2961      0.05081
     71       0.6174      0.00000
     72       1.6954      0.00000
     73       2.1724      0.00000
     74       2.2348      0.00000
     75       2.2894      0.00000
     76       3.0863      0.00000
     77       3.1552      0.00000
     78       4.4019      0.00000
     79       4.6720      0.00000
     80       4.9231      0.00000
     81       5.1159      0.00000
     82       5.6584      0.00000
     83       6.3552      0.00000
     84       6.9554      0.00000
     85       7.4876      0.00000
     86       7.5355      0.00000
     87       7.5907      0.00000
     88       7.6439      0.00000
     89       7.7122      0.00000
     90       8.0498      0.00000
     91       8.1642      0.00000
     92       8.1964      0.00000
     93       8.5375      0.00000
     94       8.9166      0.00000
     95       9.1340      0.00000
     96       9.5136      0.00000
     97       9.6460      0.00000
     98       9.7748      0.00000
     99       9.8310      0.00000
    100      10.0015      0.00000
    101      10.0553      0.00000
    102      10.3530      0.00000
    103      10.5271      0.00000
    104      10.8100      0.00000
    105      11.0754      0.00000
    106      11.2975      0.00000
    107      11.5433      0.00000
    108      11.6428      0.00000
    109      11.7375      0.00000
    110      12.2337      0.00000
    111      12.5088      0.00000
    112      12.6024      0.00000
 Fermi energy:         0.2382718294

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9805      1.00000
      2     -16.2413      1.00000
      3      -9.0003      1.00000
      4      -8.1946      1.00000
      5      -7.3727      1.00000
      6      -6.8523      1.00000
      7      -6.3753      1.00000
      8      -6.3216      1.00000
      9      -6.3096      1.00000
     10      -6.2063      1.00000
     11      -6.1432      1.00000
     12      -6.1377      1.00000
     13      -6.0040      1.00000
     14      -5.7473      1.00000
     15      -5.7215      1.00000
     16      -5.6875      1.00000
     17      -5.6532      1.00000
     18      -5.4990      1.00000
     19      -5.4655      1.00000
     20      -5.3305      1.00000
     21      -4.2005      1.00000
     22      -3.9762      1.00000
     23      -3.9424      1.00000
     24      -3.7355      1.00000
     25      -3.7187      1.00000
     26      -3.6789      1.00000
     27      -3.5050      1.00000
     28      -3.3433      1.00000
     29      -3.3391      1.00000
     30      -3.1029      1.00000
     31      -3.0859      1.00000
     32      -3.0008      1.00000
     33      -2.9977      1.00000
     34      -2.9063      1.00000
     35      -2.6653      1.00000
     36      -2.6354      1.00000
     37      -2.6111      1.00000
     38      -2.4844      1.00000
     39      -2.1907      1.00000
     40      -2.0665      1.00000
     41      -1.9560      1.00000
     42      -1.4615      1.00000
     43      -1.2644      1.00000
     44      -1.2091      1.00000
     45      -1.1806      1.00000
     46      -1.1561      1.00000
     47      -1.1394      1.00000
     48      -1.1255      1.00000
     49      -0.9350      1.00000
     50      -0.8117      1.00000
     51      -0.5793      1.00000
     52      -0.5136      1.00000
     53      -0.3508      1.00000
     54      -0.1348      1.00000
     55      -0.1110      1.00000
     56      -0.0403      1.00000
     57       0.0186      1.00000
     58       0.0283      1.00000
     59       0.1022      0.99994
     60       0.1415      0.99690
     61       0.3645      0.00018
     62       0.3709      0.00009
     63       0.3810      0.00003
     64       0.4550      0.00000
     65       0.4581      0.00000
     66       0.5573      0.00000
     67       0.6032      0.00000
     68       0.6421      0.00000
     69       0.6483      0.00000
     70       0.6565      0.00000
     71       1.1745      0.00000
     72       1.2441      0.00000
     73       1.3698      0.00000
     74       1.6691      0.00000
     75       2.7766      0.00000
     76       2.9386      0.00000
     77       2.9775      0.00000
     78       2.9988      0.00000
     79       3.0120      0.00000
     80       3.0636      0.00000
     81       4.5533      0.00000
     82       5.4675      0.00000
     83       5.8590      0.00000
     84       5.9982      0.00000
     85       6.0865      0.00000
     86       6.1979      0.00000
     87       6.2656      0.00000
     88       6.3276      0.00000
     89       6.5257      0.00000
     90       6.6407      0.00000
     91       7.0360      0.00000
     92       7.1162      0.00000
     93       7.8674      0.00000
     94       8.0043      0.00000
     95       8.7209      0.00000
     96       9.3658      0.00000
     97       9.6912      0.00000
     98       9.9825      0.00000
     99      10.1135      0.00000
    100      10.5328      0.00000
    101      10.8119      0.00000
    102      10.9162      0.00000
    103      11.0504      0.00000
    104      11.2615      0.00000
    105      11.3159      0.00000
    106      11.3228      0.00000
    107      11.4012      0.00000
    108      11.7115      0.00000
    109      11.8138      0.00000
    110      11.9839      0.00000
    111      12.1809      0.00000
    112      12.2404      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9796      1.00000
      2     -16.2440      1.00000
      3      -8.2195      1.00000
      4      -7.1691      1.00000
      5      -7.1162      1.00000
      6      -6.2150      1.00000
      7      -5.8964      1.00000
      8      -5.7876      1.00000
      9      -5.6409      1.00000
     10      -5.4795      1.00000
     11      -5.3930      1.00000
     12      -5.2879      1.00000
     13      -5.2591      1.00000
     14      -5.1107      1.00000
     15      -5.0576      1.00000
     16      -4.7695      1.00000
     17      -4.7327      1.00000
     18      -4.5554      1.00000
     19      -4.4986      1.00000
     20      -4.4098      1.00000
     21      -4.3777      1.00000
     22      -4.0755      1.00000
     23      -4.0013      1.00000
     24      -3.9467      1.00000
     25      -3.9207      1.00000
     26      -3.8376      1.00000
     27      -3.7838      1.00000
     28      -3.5700      1.00000
     29      -3.4817      1.00000
     30      -3.3852      1.00000
     31      -3.2362      1.00000
     32      -3.1582      1.00000
     33      -3.1462      1.00000
     34      -3.0698      1.00000
     35      -2.9951      1.00000
     36      -2.9005      1.00000
     37      -2.8402      1.00000
     38      -2.8167      1.00000
     39      -2.7421      1.00000
     40      -2.7103      1.00000
     41      -2.6919      1.00000
     42      -2.5676      1.00000
     43      -2.4383      1.00000
     44      -2.3678      1.00000
     45      -2.2820      1.00000
     46      -2.0162      1.00000
     47      -1.8966      1.00000
     48      -1.8722      1.00000
     49      -1.8477      1.00000
     50      -1.6559      1.00000
     51      -1.6378      1.00000
     52      -1.5442      1.00000
     53      -1.5001      1.00000
     54      -1.4242      1.00000
     55      -1.3599      1.00000
     56      -1.2517      1.00000
     57      -1.2362      1.00000
     58      -1.0910      1.00000
     59      -0.9150      1.00000
     60      -0.7917      1.00000
     61      -0.6768      1.00000
     62      -0.6132      1.00000
     63      -0.5170      1.00000
     64      -0.3724      1.00000
     65      -0.2497      1.00000
     66       0.0083      1.00000
     67       0.0454      1.00000
     68       0.2003      0.85878
     69       0.3369      0.00264
     70       0.3783      0.00004
     71       0.7221      0.00000
     72       1.6762      0.00000
     73       2.2320      0.00000
     74       2.3172      0.00000
     75       2.3447      0.00000
     76       3.0832      0.00000
     77       3.1830      0.00000
     78       4.4896      0.00000
     79       4.8369      0.00000
     80       5.0155      0.00000
     81       5.0544      0.00000
     82       5.7918      0.00000
     83       6.2847      0.00000
     84       7.0530      0.00000
     85       7.4254      0.00000
     86       7.5989      0.00000
     87       7.6514      0.00000
     88       7.6590      0.00000
     89       7.7279      0.00000
     90       8.1311      0.00000
     91       8.1863      0.00000
     92       8.2142      0.00000
     93       8.3740      0.00000
     94       8.9066      0.00000
     95       9.1034      0.00000
     96       9.5951      0.00000
     97       9.6632      0.00000
     98       9.7028      0.00000
     99       9.7898      0.00000
    100      10.0096      0.00000
    101      10.1198      0.00000
    102      10.1886      0.00000
    103      10.5642      0.00000
    104      10.7799      0.00000
    105      10.9592      0.00000
    106      11.1887      0.00000
    107      11.6389      0.00000
    108      11.6823      0.00000
    109      11.9177      0.00000
    110      12.2595      0.00000
    111      12.4990      0.00000
    112      12.6347      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9789      1.00000
      2     -16.2502      1.00000
      3      -8.1971      1.00000
      4      -7.1563      1.00000
      5      -7.1148      1.00000
      6      -6.1655      1.00000
      7      -5.8989      1.00000
      8      -5.8409      1.00000
      9      -5.5543      1.00000
     10      -5.4531      1.00000
     11      -5.3798      1.00000
     12      -5.2934      1.00000
     13      -5.2822      1.00000
     14      -5.1248      1.00000
     15      -5.0763      1.00000
     16      -4.7662      1.00000
     17      -4.7281      1.00000
     18      -4.5438      1.00000
     19      -4.4965      1.00000
     20      -4.4149      1.00000
     21      -4.3864      1.00000
     22      -4.1051      1.00000
     23      -3.9874      1.00000
     24      -3.9494      1.00000
     25      -3.9191      1.00000
     26      -3.8804      1.00000
     27      -3.7818      1.00000
     28      -3.6143      1.00000
     29      -3.4867      1.00000
     30      -3.3997      1.00000
     31      -3.2645      1.00000
     32      -3.1868      1.00000
     33      -3.1511      1.00000
     34      -3.0930      1.00000
     35      -3.0030      1.00000
     36      -2.8439      1.00000
     37      -2.8145      1.00000
     38      -2.7685      1.00000
     39      -2.7441      1.00000
     40      -2.7221      1.00000
     41      -2.6945      1.00000
     42      -2.5593      1.00000
     43      -2.4640      1.00000
     44      -2.3607      1.00000
     45      -2.2671      1.00000
     46      -1.9252      1.00000
     47      -1.8822      1.00000
     48      -1.8555      1.00000
     49      -1.7972      1.00000
     50      -1.7361      1.00000
     51      -1.6043      1.00000
     52      -1.5499      1.00000
     53      -1.4929      1.00000
     54      -1.4293      1.00000
     55      -1.4118      1.00000
     56      -1.3447      1.00000
     57      -1.2398      1.00000
     58      -1.0990      1.00000
     59      -1.0565      1.00000
     60      -0.6644      1.00000
     61      -0.6239      1.00000
     62      -0.6070      1.00000
     63      -0.5567      1.00000
     64      -0.4108      1.00000
     65      -0.2310      1.00000
     66      -0.0118      1.00000
     67       0.0646      1.00000
     68       0.1748      0.96361
     69       0.3097      0.02161
     70       0.3927      0.00001
     71       0.7046      0.00000
     72       1.7076      0.00000
     73       2.2718      0.00000
     74       2.3351      0.00000
     75       2.3508      0.00000
     76       3.1331      0.00000
     77       3.1725      0.00000
     78       4.2834      0.00000
     79       4.7879      0.00000
     80       4.9492      0.00000
     81       5.1149      0.00000
     82       5.8238      0.00000
     83       6.4091      0.00000
     84       6.8658      0.00000
     85       7.4409      0.00000
     86       7.6005      0.00000
     87       7.6867      0.00000
     88       7.7178      0.00000
     89       7.7260      0.00000
     90       8.0206      0.00000
     91       8.1539      0.00000
     92       8.2240      0.00000
     93       8.5088      0.00000
     94       8.8404      0.00000
     95       9.1925      0.00000
     96       9.5600      0.00000
     97       9.6549      0.00000
     98       9.6864      0.00000
     99       9.7772      0.00000
    100       9.9973      0.00000
    101      10.0984      0.00000
    102      10.3402      0.00000
    103      10.5490      0.00000
    104      10.7939      0.00000
    105      11.0216      0.00000
    106      11.3168      0.00000
    107      11.5231      0.00000
    108      11.7954      0.00000
    109      11.9483      0.00000
    110      12.2980      0.00000
    111      12.5840      0.00000
    112      12.6704      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9793      1.00000
      2     -16.2467      1.00000
      3      -8.2124      1.00000
      4      -7.1518      1.00000
      5      -7.1220      1.00000
      6      -6.1762      1.00000
      7      -5.8859      1.00000
      8      -5.8423      1.00000
      9      -5.6183      1.00000
     10      -5.4591      1.00000
     11      -5.3744      1.00000
     12      -5.2831      1.00000
     13      -5.2590      1.00000
     14      -5.0999      1.00000
     15      -5.0640      1.00000
     16      -4.7696      1.00000
     17      -4.7315      1.00000
     18      -4.5574      1.00000
     19      -4.5058      1.00000
     20      -4.4214      1.00000
     21      -4.3762      1.00000
     22      -4.0711      1.00000
     23      -4.0085      1.00000
     24      -3.9426      1.00000
     25      -3.9302      1.00000
     26      -3.8614      1.00000
     27      -3.7906      1.00000
     28      -3.5822      1.00000
     29      -3.4873      1.00000
     30      -3.3839      1.00000
     31      -3.2587      1.00000
     32      -3.1750      1.00000
     33      -3.1436      1.00000
     34      -3.0799      1.00000
     35      -2.9946      1.00000
     36      -2.8401      1.00000
     37      -2.8308      1.00000
     38      -2.8115      1.00000
     39      -2.7461      1.00000
     40      -2.7258      1.00000
     41      -2.7031      1.00000
     42      -2.5585      1.00000
     43      -2.4480      1.00000
     44      -2.3730      1.00000
     45      -2.2718      1.00000
     46      -2.0107      1.00000
     47      -1.8938      1.00000
     48      -1.8608      1.00000
     49      -1.8153      1.00000
     50      -1.6507      1.00000
     51      -1.5951      1.00000
     52      -1.5334      1.00000
     53      -1.5258      1.00000
     54      -1.4249      1.00000
     55      -1.3718      1.00000
     56      -1.3639      1.00000
     57      -1.2330      1.00000
     58      -1.0998      1.00000
     59      -1.0364      1.00000
     60      -0.6980      1.00000
     61      -0.6416      1.00000
     62      -0.5908      1.00000
     63      -0.5377      1.00000
     64      -0.3766      1.00000
     65      -0.2763      1.00000
     66       0.0097      1.00000
     67       0.0699      1.00000
     68       0.1905      0.91174
     69       0.3258      0.00665
     70       0.3866      0.00001
     71       0.6697      0.00000
     72       1.7457      0.00000
     73       2.2145      0.00000
     74       2.3153      0.00000
     75       2.3505      0.00000
     76       3.1123      0.00000
     77       3.1862      0.00000
     78       4.4201      0.00000
     79       4.6981      0.00000
     80       4.9520      0.00000
     81       5.1430      0.00000
     82       5.6909      0.00000
     83       6.3701      0.00000
     84       6.9717      0.00000
     85       7.4994      0.00000
     86       7.5475      0.00000
     87       7.6277      0.00000
     88       7.6771      0.00000
     89       7.7489      0.00000
     90       8.0964      0.00000
     91       8.1860      0.00000
     92       8.2200      0.00000
     93       8.5617      0.00000
     94       8.9511      0.00000
     95       9.1575      0.00000
     96       9.5318      0.00000
     97       9.6713      0.00000
     98       9.8120      0.00000
     99       9.8502      0.00000
    100      10.0236      0.00000
    101      10.0713      0.00000
    102      10.3707      0.00000
    103      10.5370      0.00000
    104      10.8270      0.00000
    105      11.1162      0.00000
    106      11.3341      0.00000
    107      11.5659      0.00000
    108      11.6610      0.00000
    109      11.7544      0.00000
    110      12.2600      0.00000
    111      12.5361      0.00000
    112      12.6335      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.551   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.539   0.007  -0.042  -0.189  -0.003  -1.706  -0.005   0.028   0.011   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.622   0.076  -0.071  -0.200  -0.003  -2.686  -0.048   0.048   0.031   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.042   0.076   4.491   0.112  -0.030   0.030  -0.050  -2.939  -0.072   0.021   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.189  -0.071   0.112   4.561   0.005   0.026   0.048  -0.071  -2.644  -0.002   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.200  -0.030   0.005   2.548   0.002   0.019   0.020  -0.004  -1.711  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.030   0.026   0.002   2.463   0.002  -0.020   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.686  -0.050   0.048   0.019   0.002   2.635   0.032  -0.033   0.101  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.048  -2.939  -0.071   0.020  -0.020   0.032   3.167   0.047  -0.014  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.011   0.048  -0.072  -2.644  -0.004   0.104  -0.033   0.047   2.606   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.031   0.021  -0.002  -1.711  -0.002   0.101  -0.014   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.021   0.142   0.026   0.057  -0.116  -0.013  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.021   0.062   0.010   0.029   0.013  -0.014  -0.034  -0.006  -0.018  -0.008  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.142   0.010   0.189   0.008   0.085  -0.096  -0.006  -0.110  -0.005  -0.057   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.029   0.008   0.088   0.007  -0.017  -0.018  -0.005  -0.051  -0.004  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.085   0.007   0.119  -0.039  -0.007  -0.052  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.096  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.034  -0.006  -0.018  -0.007   0.008   0.014   0.004   0.012   0.004  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.005  -0.052   0.057   0.004   0.058   0.003   0.034  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.018  -0.005  -0.051  -0.004   0.009   0.012   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.057  -0.004  -0.072   0.026   0.004   0.034   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.012  -0.011  -0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.122        -0.024
    CHARGE:  cpu time      0.4126: real time      0.4128
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8850: real time      1.8853
    STRESS:  cpu time      3.1683: real time      3.1697
    FORCOR:  cpu time      0.0574: real time      0.0576
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0886: real time      0.0889
    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   289.56963   289.56963   289.56963
  Ewald   35320.40963 35312.57048-42101.73592   129.40902   104.97734    99.83326
  Hartree 37509.98931 37528.05760-36590.92891    77.29222    53.88002    47.62298
  E(xc)    -592.07109  -592.22088  -598.17440     0.18080     0.21885     0.21399
  Local  -75148.55807-75166.42573 76248.43871  -193.01002  -146.80509  -134.82656
  n-local    -3.42522    -2.03006    -3.80920     3.94856     1.37983     1.35791
  augment   629.31779   629.15889   672.97029    -2.49989    -1.27036    -1.51566
  Kinetic  1975.36508  1981.64376  2093.65611   -15.65673   -12.29500   -12.74063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.40294   -19.67631     9.98632    -0.33603     0.08559    -0.05470
  in kB     -56.90260   -57.70430    29.28668    -0.98548     0.25101    -0.16043
  external pressure =      -28.44 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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.356E-01 0.192E+04   -.138E+00 -.422E-01 -.192E+04   0.911E-02 0.272E-02 -.120E+01   0.120E-03 0.116E-03 -.166E-02
   -.674E-01 0.824E-01 0.192E+04   0.137E+00 -.839E-01 -.192E+04   -.560E-01 0.166E-02 -.110E+01   -.109E-03 0.586E-03 -.209E-02
   0.759E-01 -.932E-01 0.192E+04   -.373E-01 0.142E+00 -.192E+04   -.180E-01 -.367E-01 -.128E+01   0.411E-03 -.432E-03 -.230E-02
   -.738E-02 0.171E-01 0.192E+04   0.346E-01 -.174E-01 -.192E+04   -.386E-01 -.297E-02 -.207E+01   -.407E-03 -.281E-03 -.231E-02
   0.484E+00 0.245E+01 0.216E+03   -.492E+00 -.274E+01 -.216E+03   0.217E-01 0.249E+00 0.101E+01   -.161E-03 -.429E-03 -.589E-03
   0.490E+00 -.880E+00 0.216E+03   -.443E+00 0.859E+00 -.216E+03   -.606E-01 0.421E-01 0.105E+01   0.145E-03 -.314E-03 -.751E-03
   -.255E+01 -.449E+00 0.214E+03   0.286E+01 0.666E+00 -.214E+03   -.264E+00 -.252E+00 0.999E+00   0.123E-03 0.463E-03 -.500E-03
   0.340E+01 -.480E+00 0.216E+03   -.361E+01 0.619E+00 -.216E+03   0.155E+00 -.121E+00 0.996E+00   -.108E-03 0.279E-03 -.370E-03
   0.157E+02 0.128E+02 -.133E+04   -.157E+02 -.127E+02 0.134E+04   -.239E-01 -.491E-01 -.108E+01   0.691E-03 -.276E-02 0.242E-02
   -.133E+02 0.443E+01 -.145E+04   0.132E+02 -.453E+01 0.145E+04   0.735E-01 0.101E+00 0.356E+00   -.820E-04 -.180E-02 0.234E-02
   -.791E+01 -.179E+02 -.145E+04   0.785E+01 0.181E+02 0.145E+04   0.564E-01 -.155E+00 0.116E+01   0.171E-03 -.304E-02 0.230E-02
   0.581E+01 -.891E+00 -.146E+04   -.577E+01 0.886E+00 0.146E+04   -.389E-01 0.149E-01 0.773E+00   0.349E-03 -.262E-02 0.186E-02
   0.122E+03 0.147E+03 -.127E+04   -.145E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.668E+01   0.154E-02 0.197E-02 0.191E-02
   -.704E+02 -.163E+03 -.135E+04   0.528E+02 0.204E+03 0.136E+04   0.176E+02 -.412E+02 -.157E+02   0.539E-03 0.125E-02 0.279E-02
   -.873E+02 0.260E+02 -.218E+03   0.948E+02 -.292E+02 0.218E+03   -.742E+01 0.323E+01 -.254E+00   -.203E-03 0.109E-03 0.243E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.974E+01 0.230E+02   -.284E-13 0.249E-13 0.739E-12   0.336E+02 -.973E+01 -.230E+02   0.302E-02 -.690E-02 0.331E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004530     -0.003671     -1.024031
      4.15779      0.80017      8.00000         0.013219      0.000892     -0.939074
      2.77186      3.20067      8.00000         0.021069      0.011952     -1.058201
      5.54372      3.20067      8.00000        -0.011726     -0.003483     -1.479386
      5.54372      1.60033     10.26321         0.014275     -0.043276      1.187833
      2.77186      1.60033     10.26321        -0.013445      0.021222      1.008572
      6.92965      4.00083     10.26321         0.043626     -0.034754      1.179987
      4.15779      4.00083     10.26321        -0.058515      0.019013      1.118152
      8.26931      4.78925     12.75314         0.000204      0.005452      0.001212
      5.50051      4.78398     12.66061        -0.000362      0.004635      0.000137
      6.88223      2.38504     12.67738        -0.000346      0.006652     -0.000398
      4.11513      2.38769     12.66561         0.000030      0.006574     -0.000238
      8.24895      4.69786     14.77518        -0.003119      0.005961      0.002028
      0.71594      0.91073     15.39020        -0.005299      0.002162     -0.001088
      1.61487      0.50271     15.41140         0.004918      0.000668      0.004495
 -----------------------------------------------------------------------------------
    total drift:                               -0.000653     -0.001087     -0.000554


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73778531 eV

  energy  without entropy=      -84.71367626  energy(sigma->0) =      -84.72573079
 d Force = 0.9594151E-04[ 0.914E-04, 0.100E-03]  d Energy = 0.9690001E-04-0.959E-06
 d Force = 0.2972398E+01[ 0.297E+01, 0.297E+01]  d Ewald  = 0.2972398E+01-0.118E-06
 


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


    POTLOK:  cpu time      2.3313: real time      2.3332


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.259E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  37.4268
 eigenvalue spectrum of G is  3.8072 51.1664 47.3668 47.3668


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


      MLFF:  cpu time      0.0008: real time      0.0017
    WAVPRE:  cpu time      0.2850: real time      0.2851
    FEWALD:  cpu time      0.0086: real time      0.0086
    ORTHCH:  cpu time      0.3022: real time      0.3022
     LOOP+:  cpu time     45.9147: real time     45.9404


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0899: real time      0.0900
    SETDIJ:  cpu time      2.1941: real time      2.1967
     EDDAV:  cpu time      1.2912: real time      1.2915
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2734: real time      0.2734
    MIXING:  cpu time      0.0658: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time      3.9151: real time      3.9180

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.8169910E-04  (-0.1362352E-01)
 number of electron     133.0000010 magnetization       1.1187661
 augmentation part       38.4827657 magnetization       0.5773562

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009193 electrons x Angstroem
 Tr[quadrupol]      -642.970412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.211610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56350E-02    rms(broyden)= 0.56159E-02
  rms(prec ) = 0.57601E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78122926
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.66447061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70966281
  PAW double counting   =     11454.67158695   -11150.14837578
  entropy T*S    EENTRO =        -0.02410872
  eigenvalues    EBANDS =      -484.50431891
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73770354 eV

  energy without entropy =      -84.71359482  energy(sigma->0) =      -84.72564918


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




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


    POTLOK:  cpu time      0.0993: real time      0.0994
    SETDIJ:  cpu time      2.1907: real time      2.1911
     EDDAV:  cpu time      1.3027: real time      1.3030
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2731: real time      0.2732
    MIXING:  cpu time      0.0675: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time      3.9340: real time      3.9348

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1647881E-03  (-0.1790153E-03)
 number of electron     133.0000010 magnetization       1.1188095
 augmentation part       38.4828452 magnetization       0.5775807

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009215 electrons x Angstroem
 Tr[quadrupol]      -642.971565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.212110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34765E-02    rms(broyden)= 0.34734E-02
  rms(prec ) = 0.36390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8891
  0.8891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78172915
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.69034163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70970157
  PAW double counting   =     11454.74205609   -11150.21900434
  entropy T*S    EENTRO =        -0.02410480
  eigenvalues    EBANDS =      -484.47899582
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73786833 eV

  energy without entropy =      -84.71376353  energy(sigma->0) =      -84.72581593


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.1841: real time      2.1845
     EDDAV:  cpu time      1.3505: real time      1.3508
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2691: real time      0.2692
    MIXING:  cpu time      0.0684: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      3.9741: real time      3.9749

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.8177158E-05  (-0.5118537E-05)
 number of electron     133.0000010 magnetization       1.1189250
 augmentation part       38.4826298 magnetization       0.5774288

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009478 electrons x Angstroem
 Tr[quadrupol]      -642.972333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.218168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23069E-02    rms(broyden)= 0.23067E-02
  rms(prec ) = 0.24908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0237
  1.2877  0.7597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78778655
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.70554380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70976757
  PAW double counting   =     11454.73985004   -11150.21653967
  entropy T*S    EENTRO =        -0.02412470
  eigenvalues    EBANDS =      -484.47014761
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73786015 eV

  energy without entropy =      -84.71373545  energy(sigma->0) =      -84.72579780


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0992
    SETDIJ:  cpu time      2.1810: real time      2.1836
     EDDAV:  cpu time      1.3244: real time      1.3249
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2763: real time      0.2763
    MIXING:  cpu time      0.0686: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time      3.9500: real time      3.9533

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1121810E-04  (-0.8284993E-05)
 number of electron     133.0000010 magnetization       1.1189718
 augmentation part       38.4827014 magnetization       0.5779122

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008581 electrons x Angstroem
 Tr[quadrupol]      -642.972490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.197510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32248E-02    rms(broyden)= 0.32247E-02
  rms(prec ) = 0.44688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9979
  1.8637  0.8552  0.2747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76713119
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.73061062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71020871
  PAW double counting   =     11454.72713366   -11150.20417360
  entropy T*S    EENTRO =        -0.02404245
  eigenvalues    EBANDS =      -484.42460971
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73787137 eV

  energy without entropy =      -84.71382891  energy(sigma->0) =      -84.72585014


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.2110: real time      2.2142
     EDDAV:  cpu time      1.3231: real time      1.3245
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2929: real time      0.2930
    MIXING:  cpu time      0.0703: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time      3.9979: real time      4.0027

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.8629228E-05  (-0.1261516E-04)
 number of electron     133.0000010 magnetization       1.1190250
 augmentation part       38.4828120 magnetization       0.5776050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009842 electrons x Angstroem
 Tr[quadrupol]      -642.973346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.226531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21075E-02    rms(broyden)= 0.21073E-02
  rms(prec ) = 0.28729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9504
  2.2768  0.8720  0.4677  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79614857
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.72129184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71006154
  PAW double counting   =     11454.71284832   -11150.18993817
  entropy T*S    EENTRO =        -0.02414225
  eigenvalues    EBANDS =      -484.46264037
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73786274 eV

  energy without entropy =      -84.71372049  energy(sigma->0) =      -84.72579161


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1019
    SETDIJ:  cpu time      2.1618: real time      2.1625
     EDDAV:  cpu time      1.2953: real time      1.2957
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2904: real time      0.2904
    MIXING:  cpu time      0.0702: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time      3.9203: real time      3.9214

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6324422E-05  (-0.2964578E-05)
 number of electron     133.0000010 magnetization       1.1190627
 augmentation part       38.4827338 magnetization       0.5776525

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009438 electrons x Angstroem
 Tr[quadrupol]      -642.973905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217250 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47305E-03    rms(broyden)= 0.47301E-03
  rms(prec ) = 0.50851E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  2.3539  0.7666  0.7666  0.4014  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78686846
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.74241853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71008878
  PAW double counting   =     11454.71858715   -11150.19557137
  entropy T*S    EENTRO =        -0.02410991
  eigenvalues    EBANDS =      -484.43239246
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785641 eV

  energy without entropy =      -84.71374650  energy(sigma->0) =      -84.72580146


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.1625: real time      2.1631
     EDDAV:  cpu time      1.3670: real time      1.3673
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2661: real time      0.2661
    MIXING:  cpu time      0.0712: real time      0.0712
    --------------------------------------------
      LOOP:  cpu time      3.9782: real time      3.9792

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.4939648E-07  (-0.1639469E-06)
 number of electron     133.0000010 magnetization       1.1190882
 augmentation part       38.4826884 magnetization       0.5776830

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009485 electrons x Angstroem
 Tr[quadrupol]      -642.974288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.218334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29362E-03    rms(broyden)= 0.29361E-03
  rms(prec ) = 0.31319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8384
  2.3565  0.8161  0.8161  0.1841  0.4720  0.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78795217
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.74983348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71008995
  PAW double counting   =     11454.71819007   -11150.19510963
  entropy T*S    EENTRO =        -0.02410897
  eigenvalues    EBANDS =      -484.42612804
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785646 eV

  energy without entropy =      -84.71374750  energy(sigma->0) =      -84.72580198


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      2.1609: real time      2.1614
     EDDAV:  cpu time      1.0494: real time      1.0497
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2679: real time      0.2680
    MIXING:  cpu time      0.0715: real time      0.0715
    --------------------------------------------
      LOOP:  cpu time      3.6504: real time      3.6515

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1221924E-06  (-0.1729462E-07)
 number of electron     133.0000010 magnetization       1.1191400
 augmentation part       38.4826984 magnetization       0.5777292

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009502 electrons x Angstroem
 Tr[quadrupol]      -642.974466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.218710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20585E-03    rms(broyden)= 0.20585E-03
  rms(prec ) = 0.22022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8872
  2.3573  1.0947  1.0947  0.7170  0.1839  0.3969  0.3656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78832820
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.75303783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71010749
  PAW double counting   =     11454.71690532   -11150.19383681
  entropy T*S    EENTRO =        -0.02410868
  eigenvalues    EBANDS =      -484.42330573
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785659 eV

  energy without entropy =      -84.71374790  energy(sigma->0) =      -84.72580224


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1022
    SETDIJ:  cpu time      2.1647: real time      2.1653
     EDDAV:  cpu time      1.1271: real time      1.1275
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2700: real time      0.2700
    MIXING:  cpu time      0.0745: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time      3.7391: real time      3.7402

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3575406E-06  (-0.1649781E-07)
 number of electron     133.0000010 magnetization       1.1192065
 augmentation part       38.4827118 magnetization       0.5777843

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009548 electrons x Angstroem
 Tr[quadrupol]      -642.974826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.219763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12948E-03    rms(broyden)= 0.12948E-03
  rms(prec ) = 0.15203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9672
  2.4445  1.7622  1.1735  0.8474  0.5745  0.1838  0.4107  0.3407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78938150
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.75911906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71014871
  PAW double counting   =     11454.71656418   -11150.19351689
  entropy T*S    EENTRO =        -0.02411045
  eigenvalues    EBANDS =      -484.41829640
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785694 eV

  energy without entropy =      -84.71374649  energy(sigma->0) =      -84.72580172


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.1679: real time      2.1687
     EDDAV:  cpu time      1.0758: real time      1.0762
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2776: real time      0.2776
    MIXING:  cpu time      0.0741: real time      0.0741
    --------------------------------------------
      LOOP:  cpu time      3.6966: real time      3.6981

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.4892354E-06  (-0.1022014E-07)
 number of electron     133.0000010 magnetization       1.1192311
 augmentation part       38.4827013 magnetization       0.5778020

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009612 electrons x Angstroem
 Tr[quadrupol]      -642.975350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.221237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89289E-04    rms(broyden)= 0.89283E-04
  rms(prec ) = 0.13181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9356
  2.5263  1.8576  0.9865  0.9865  0.6757  0.1838  0.4597  0.4077  0.3364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79085529
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.76788708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71016779
  PAW double counting   =     11454.71761857   -11150.19455496
  entropy T*S    EENTRO =        -0.02411019
  eigenvalues    EBANDS =      -484.41103831
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785743 eV

  energy without entropy =      -84.71374724  energy(sigma->0) =      -84.72580234


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1002
    SETDIJ:  cpu time      2.1303: real time      2.1307
     EDDAV:  cpu time      1.0671: real time      1.0674
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2629: real time      0.2630
    MIXING:  cpu time      0.0751: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time      3.6363: real time      3.6372

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1790977E-06  (-0.3034613E-08)
 number of electron     133.0000010 magnetization       1.1192487
 augmentation part       38.4827010 magnetization       0.5778022

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009622 electrons x Angstroem
 Tr[quadrupol]      -642.975536

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.221487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50441E-04    rms(broyden)= 0.50440E-04
  rms(prec ) = 0.74366E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8956
  2.5561  1.8660  1.0066  1.0066  0.6911  0.1838  0.4704  0.4704  0.3739  0.3315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79110497
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.77104206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71017744
  PAW double counting   =     11454.71702142   -11150.19395465
  entropy T*S    EENTRO =        -0.02411022
  eigenvalues    EBANDS =      -484.40814597
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785761 eV

  energy without entropy =      -84.71374740  energy(sigma->0) =      -84.72580250


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.0994
    SETDIJ:  cpu time      2.1270: real time      2.1277
     EDDAV:  cpu time      1.0282: real time      1.0285
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2670: real time      0.2671
    MIXING:  cpu time      0.0907: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time      3.6128: real time      3.6140

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1064327E-06  (-0.4457684E-09)
 number of electron     133.0000010 magnetization       1.1192765
 augmentation part       38.4827019 magnetization       0.5778391

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009633 electrons x Angstroem
 Tr[quadrupol]      -642.975652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.221722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35801E-04    rms(broyden)= 0.35801E-04
  rms(prec ) = 0.55565E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8875
  2.5688  1.8612  1.0742  1.0742  0.6577  0.6577  0.1838  0.5728  0.4077  0.3709
  0.3333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79133993
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.77297262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71019049
  PAW double counting   =     11454.71707820   -11150.19401574
  entropy T*S    EENTRO =        -0.02410945
  eigenvalues    EBANDS =      -484.40645999
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785772 eV

  energy without entropy =      -84.71374826  energy(sigma->0) =      -84.72580299


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1077
    SETDIJ:  cpu time      2.1220: real time      2.1231
     EDDAV:  cpu time      1.0380: real time      1.0383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2912: real time      0.2912
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      3.6548: real time      3.6564

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2038214E-06  (-0.2912422E-09)
 number of electron     133.0000010 magnetization       1.1193525
 augmentation part       38.4827024 magnetization       0.5779037

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009652 electrons x Angstroem
 Tr[quadrupol]      -642.975848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.222159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29450E-04    rms(broyden)= 0.29449E-04
  rms(prec ) = 0.41983E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9603
  2.6215  1.9911  1.4852  1.4852  0.8205  0.8205  0.5968  0.1838  0.4691  0.3956
  0.3395  0.3141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79177720
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.77599458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71020762
  PAW double counting   =     11454.71756220   -11150.19450358
  entropy T*S    EENTRO =        -0.02410975
  eigenvalues    EBANDS =      -484.40388850
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785792 eV

  energy without entropy =      -84.71374817  energy(sigma->0) =      -84.72580305


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




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1244: real time      0.1245
    SETDIJ:  cpu time      2.1883: real time      2.1889
     EDDAV:  cpu time      1.0485: real time      1.0487
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2683: real time      0.2684
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      3.7259: real time      3.7269

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4587346E-06  (-0.7091792E-09)
 number of electron     133.0000010 magnetization       1.1193943
 augmentation part       38.4826998 magnetization       0.5779428

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009710 electrons x Angstroem
 Tr[quadrupol]      -642.976391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.223514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21572E-04    rms(broyden)= 0.21570E-04
  rms(prec ) = 0.33002E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9947
  2.9684  2.3783  1.5999  1.3267  0.9284  0.7355  0.7355  0.5808  0.1838  0.4468
  0.4037  0.3370  0.3058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79313212
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.78413241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71023762
  PAW double counting   =     11454.71903113   -11150.19597325
  entropy T*S    EENTRO =        -0.02410921
  eigenvalues    EBANDS =      -484.39713583
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785838 eV

  energy without entropy =      -84.71374917  energy(sigma->0) =      -84.72580378


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




--------------------------------------- Iteration     19(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1098
    SETDIJ:  cpu time      2.1828: real time      2.1834
     EDDAV:  cpu time      1.0650: real time      1.0655
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2866: real time      0.2867
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      3.7429: real time      3.7441

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2059678E-06  (-0.2442105E-09)
 number of electron     133.0000010 magnetization       1.1194213
 augmentation part       38.4827010 magnetization       0.5779577

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009740 electrons x Angstroem
 Tr[quadrupol]      -642.976681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.224189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17839E-04    rms(broyden)= 0.17839E-04
  rms(prec ) = 0.22994E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0047
  3.4355  2.4574  1.6976  1.1184  1.1184  0.8013  0.8013  0.1838  0.4967  0.4967
  0.4267  0.4011  0.3360  0.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79380678
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.78818776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71025263
  PAW double counting   =     11454.71846642   -11150.19540978
  entropy T*S    EENTRO =        -0.02410933
  eigenvalues    EBANDS =      -484.39376902
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785859 eV

  energy without entropy =      -84.71374926  energy(sigma->0) =      -84.72580392


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




--------------------------------------- Iteration     19(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1144: real time      0.1146
    SETDIJ:  cpu time      2.1801: real time      2.1807
     EDDAV:  cpu time      1.0565: real time      1.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3517: real time      3.3528

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.9493669E-07  (-0.8005530E-10)
 number of electron     133.0000010 magnetization       1.1194213
 augmentation part       38.4827010 magnetization       0.5779577

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009759 electrons x Angstroem
 Tr[quadrupol]      -642.976871

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.224635 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79425279
  Ewald energy   TEWEN  =     28530.86513211
  -Hartree energ DENC   =    -38446.79072073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71026002
  PAW double counting   =     11454.71803057   -11150.19497324
  entropy T*S    EENTRO =        -0.02410939
  eigenvalues    EBANDS =      -484.39169017
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785868 eV

  energy without entropy =      -84.71374929  energy(sigma->0) =      -84.72580399


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




 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 -73.5498       2 -73.5685       3 -73.5702       4 -73.5814       5 -73.9422
       6 -73.7803       7 -73.9310       8 -73.9448       9 -74.4369      10 -73.4741
      11 -73.5022      12 -73.4435      13 -76.5452      14 -76.9614      15 -39.8240
 
 
 
 E-fermi :   0.2393     XC(G=0):  -5.8562     alpha+bet : -5.8265

 val. band max:        0.2392410345   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2492533800   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0100123455
 Fermi energy:         0.2392728227

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9865      1.00000
      2     -16.2522      1.00000
      3      -9.0145      1.00000
      4      -8.2001      1.00000
      5      -7.3791      1.00000
      6      -6.8966      1.00000
      7      -6.4423      1.00000
      8      -6.4024      1.00000
      9      -6.3953      1.00000
     10      -6.2363      1.00000
     11      -6.1741      1.00000
     12      -6.1696      1.00000
     13      -6.0249      1.00000
     14      -5.7675      1.00000
     15      -5.7393      1.00000
     16      -5.7182      1.00000
     17      -5.6714      1.00000
     18      -5.5547      1.00000
     19      -5.5199      1.00000
     20      -5.3650      1.00000
     21      -4.2170      1.00000
     22      -3.9979      1.00000
     23      -3.9639      1.00000
     24      -3.7970      1.00000
     25      -3.7782      1.00000
     26      -3.7439      1.00000
     27      -3.5899      1.00000
     28      -3.4596      1.00000
     29      -3.4573      1.00000
     30      -3.1484      1.00000
     31      -3.1365      1.00000
     32      -3.0299      1.00000
     33      -3.0251      1.00000
     34      -2.9467      1.00000
     35      -2.7272      1.00000
     36      -2.7038      1.00000
     37      -2.6623      1.00000
     38      -2.5138      1.00000
     39      -2.2187      1.00000
     40      -2.0903      1.00000
     41      -1.9838      1.00000
     42      -1.4951      1.00000
     43      -1.3398      1.00000
     44      -1.2528      1.00000
     45      -1.2458      1.00000
     46      -1.2068      1.00000
     47      -1.1969      1.00000
     48      -1.1696      1.00000
     49      -1.0073      1.00000
     50      -0.8502      1.00000
     51      -0.6117      1.00000
     52      -0.5380      1.00000
     53      -0.3881      1.00000
     54      -0.2021      1.00000
     55      -0.1744      1.00000
     56      -0.0911      1.00000
     57      -0.0284      1.00000
     58      -0.0193      1.00000
     59       0.0422      1.00000
     60       0.0774      1.00000
     61       0.2176      0.73021
     62       0.2392      0.50036
     63       0.2493      0.38886
     64       0.4154      0.00000
     65       0.4241      0.00000
     66       0.5066      0.00000
     67       0.5642      0.00000
     68       0.5665      0.00000
     69       0.5694      0.00000
     70       0.6308      0.00000
     71       1.1596      0.00000
     72       1.2387      0.00000
     73       1.3620      0.00000
     74       1.6543      0.00000
     75       2.7420      0.00000
     76       2.8892      0.00000
     77       2.9362      0.00000
     78       2.9689      0.00000
     79       2.9757      0.00000
     80       3.0138      0.00000
     81       4.5453      0.00000
     82       5.4514      0.00000
     83       5.8463      0.00000
     84       5.9794      0.00000
     85       6.0575      0.00000
     86       6.1403      0.00000
     87       6.2306      0.00000
     88       6.3021      0.00000
     89       6.4791      0.00000
     90       6.5929      0.00000
     91       6.9879      0.00000
     92       7.0669      0.00000
     93       7.8315      0.00000
     94       7.9778      0.00000
     95       8.6837      0.00000
     96       9.3537      0.00000
     97       9.6781      0.00000
     98       9.9692      0.00000
     99      10.0950      0.00000
    100      10.5216      0.00000
    101      10.7891      0.00000
    102      10.8991      0.00000
    103      11.0353      0.00000
    104      11.2431      0.00000
    105      11.3066      0.00000
    106      11.3156      0.00000
    107      11.3804      0.00000
    108      11.6960      0.00000
    109      11.8004      0.00000
    110      11.9666      0.00000
    111      12.1600      0.00000
    112      12.2147      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9856      1.00000
      2     -16.2549      1.00000
      3      -8.2245      1.00000
      4      -7.1880      1.00000
      5      -7.1371      1.00000
      6      -6.2255      1.00000
      7      -5.9142      1.00000
      8      -5.8079      1.00000
      9      -5.6644      1.00000
     10      -5.5309      1.00000
     11      -5.4464      1.00000
     12      -5.3315      1.00000
     13      -5.2955      1.00000
     14      -5.1558      1.00000
     15      -5.1001      1.00000
     16      -4.8539      1.00000
     17      -4.8304      1.00000
     18      -4.6124      1.00000
     19      -4.5397      1.00000
     20      -4.4418      1.00000
     21      -4.4139      1.00000
     22      -4.1051      1.00000
     23      -4.0716      1.00000
     24      -4.0089      1.00000
     25      -3.9722      1.00000
     26      -3.8928      1.00000
     27      -3.8461      1.00000
     28      -3.6131      1.00000
     29      -3.5339      1.00000
     30      -3.4136      1.00000
     31      -3.2725      1.00000
     32      -3.2059      1.00000
     33      -3.1715      1.00000
     34      -3.1127      1.00000
     35      -3.0202      1.00000
     36      -2.9394      1.00000
     37      -2.8796      1.00000
     38      -2.8467      1.00000
     39      -2.7784      1.00000
     40      -2.7456      1.00000
     41      -2.7191      1.00000
     42      -2.6141      1.00000
     43      -2.4820      1.00000
     44      -2.4352      1.00000
     45      -2.3591      1.00000
     46      -2.0659      1.00000
     47      -1.9884      1.00000
     48      -1.9761      1.00000
     49      -1.8932      1.00000
     50      -1.7016      1.00000
     51      -1.6706      1.00000
     52      -1.5707      1.00000
     53      -1.5609      1.00000
     54      -1.4585      1.00000
     55      -1.4128      1.00000
     56      -1.2940      1.00000
     57      -1.2751      1.00000
     58      -1.1483      1.00000
     59      -0.9765      1.00000
     60      -0.8387      1.00000
     61      -0.7356      1.00000
     62      -0.6593      1.00000
     63      -0.5989      1.00000
     64      -0.4241      1.00000
     65      -0.3053      1.00000
     66      -0.0434      1.00000
     67      -0.0117      1.00000
     68       0.1317      0.99883
     69       0.2169      0.73618
     70       0.2885      0.08205
     71       0.6751      0.00000
     72       1.6275      0.00000
     73       2.1802      0.00000
     74       2.2464      0.00000
     75       2.2841      0.00000
     76       3.0627      0.00000
     77       3.1479      0.00000
     78       4.4694      0.00000
     79       4.8157      0.00000
     80       4.9815      0.00000
     81       5.0268      0.00000
     82       5.7624      0.00000
     83       6.2737      0.00000
     84       7.0308      0.00000
     85       7.4098      0.00000
     86       7.5632      0.00000
     87       7.6249      0.00000
     88       7.6387      0.00000
     89       7.6996      0.00000
     90       8.0997      0.00000
     91       8.1566      0.00000
     92       8.1730      0.00000
     93       8.3465      0.00000
     94       8.8739      0.00000
     95       9.0816      0.00000
     96       9.5772      0.00000
     97       9.6337      0.00000
     98       9.6753      0.00000
     99       9.7646      0.00000
    100       9.9925      0.00000
    101      10.0997      0.00000
    102      10.1677      0.00000
    103      10.5526      0.00000
    104      10.7594      0.00000
    105      10.9144      0.00000
    106      11.1425      0.00000
    107      11.6226      0.00000
    108      11.6580      0.00000
    109      11.8946      0.00000
    110      12.2320      0.00000
    111      12.4724      0.00000
    112      12.6069      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9850      1.00000
      2     -16.2612      1.00000
      3      -8.2022      1.00000
      4      -7.1744      1.00000
      5      -7.1354      1.00000
      6      -6.1766      1.00000
      7      -5.9180      1.00000
      8      -5.8574      1.00000
      9      -5.5818      1.00000
     10      -5.4942      1.00000
     11      -5.4385      1.00000
     12      -5.3275      1.00000
     13      -5.3259      1.00000
     14      -5.1662      1.00000
     15      -5.1206      1.00000
     16      -4.8523      1.00000
     17      -4.8315      1.00000
     18      -4.5965      1.00000
     19      -4.5410      1.00000
     20      -4.4498      1.00000
     21      -4.4234      1.00000
     22      -4.1301      1.00000
     23      -4.0504      1.00000
     24      -4.0181      1.00000
     25      -3.9620      1.00000
     26      -3.9409      1.00000
     27      -3.8476      1.00000
     28      -3.6565      1.00000
     29      -3.5319      1.00000
     30      -3.4446      1.00000
     31      -3.2885      1.00000
     32      -3.2190      1.00000
     33      -3.2002      1.00000
     34      -3.1442      1.00000
     35      -3.0309      1.00000
     36      -2.8852      1.00000
     37      -2.8491      1.00000
     38      -2.8024      1.00000
     39      -2.7765      1.00000
     40      -2.7520      1.00000
     41      -2.7282      1.00000
     42      -2.6008      1.00000
     43      -2.5052      1.00000
     44      -2.4256      1.00000
     45      -2.3412      1.00000
     46      -2.0081      1.00000
     47      -1.9882      1.00000
     48      -1.9318      1.00000
     49      -1.8274      1.00000
     50      -1.7735      1.00000
     51      -1.6561      1.00000
     52      -1.5720      1.00000
     53      -1.5514      1.00000
     54      -1.4675      1.00000
     55      -1.4454      1.00000
     56      -1.3933      1.00000
     57      -1.2874      1.00000
     58      -1.1531      1.00000
     59      -1.1136      1.00000
     60      -0.7200      1.00000
     61      -0.7072      1.00000
     62      -0.6557      1.00000
     63      -0.6038      1.00000
     64      -0.4659      1.00000
     65      -0.2899      1.00000
     66      -0.0576      1.00000
     67       0.0035      1.00000
     68       0.1093      0.99988
     69       0.1900      0.91822
     70       0.3095      0.02346
     71       0.6458      0.00000
     72       1.6589      0.00000
     73       2.2180      0.00000
     74       2.2680      0.00000
     75       2.2946      0.00000
     76       3.1053      0.00000
     77       3.1458      0.00000
     78       4.2693      0.00000
     79       4.7632      0.00000
     80       4.9146      0.00000
     81       5.0849      0.00000
     82       5.7979      0.00000
     83       6.3953      0.00000
     84       6.8501      0.00000
     85       7.4260      0.00000
     86       7.5866      0.00000
     87       7.6479      0.00000
     88       7.6818      0.00000
     89       7.6938      0.00000
     90       7.9678      0.00000
     91       8.1319      0.00000
     92       8.2026      0.00000
     93       8.4817      0.00000
     94       8.8088      0.00000
     95       9.1638      0.00000
     96       9.5315      0.00000
     97       9.6195      0.00000
     98       9.6693      0.00000
     99       9.7532      0.00000
    100       9.9781      0.00000
    101      10.0781      0.00000
    102      10.3228      0.00000
    103      10.5378      0.00000
    104      10.7752      0.00000
    105      10.9834      0.00000
    106      11.2670      0.00000
    107      11.4915      0.00000
    108      11.7796      0.00000
    109      11.9293      0.00000
    110      12.2704      0.00000
    111      12.5529      0.00000
    112      12.6454      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9854      1.00000
      2     -16.2576      1.00000
      3      -8.2174      1.00000
      4      -7.1711      1.00000
      5      -7.1422      1.00000
      6      -6.1873      1.00000
      7      -5.9011      1.00000
      8      -5.8666      1.00000
      9      -5.6403      1.00000
     10      -5.5123      1.00000
     11      -5.4241      1.00000
     12      -5.3271      1.00000
     13      -5.2945      1.00000
     14      -5.1436      1.00000
     15      -5.1055      1.00000
     16      -4.8534      1.00000
     17      -4.8298      1.00000
     18      -4.6153      1.00000
     19      -4.5459      1.00000
     20      -4.4540      1.00000
     21      -4.4128      1.00000
     22      -4.0999      1.00000
     23      -4.0769      1.00000
     24      -4.0139      1.00000
     25      -3.9700      1.00000
     26      -3.9190      1.00000
     27      -3.8555      1.00000
     28      -3.6228      1.00000
     29      -3.5392      1.00000
     30      -3.4272      1.00000
     31      -3.2865      1.00000
     32      -3.2093      1.00000
     33      -3.1849      1.00000
     34      -3.1321      1.00000
     35      -3.0205      1.00000
     36      -2.8807      1.00000
     37      -2.8633      1.00000
     38      -2.8410      1.00000
     39      -2.7816      1.00000
     40      -2.7600      1.00000
     41      -2.7349      1.00000
     42      -2.6029      1.00000
     43      -2.4909      1.00000
     44      -2.4392      1.00000
     45      -2.3450      1.00000
     46      -2.0617      1.00000
     47      -1.9868      1.00000
     48      -1.9720      1.00000
     49      -1.8484      1.00000
     50      -1.6951      1.00000
     51      -1.6379      1.00000
     52      -1.5877      1.00000
     53      -1.5591      1.00000
     54      -1.4586      1.00000
     55      -1.4233      1.00000
     56      -1.3964      1.00000
     57      -1.2820      1.00000
     58      -1.1553      1.00000
     59      -1.0919      1.00000
     60      -0.7546      1.00000
     61      -0.7013      1.00000
     62      -0.6449      1.00000
     63      -0.5953      1.00000
     64      -0.4364      1.00000
     65      -0.3357      1.00000
     66      -0.0405      1.00000
     67       0.0117      1.00000
     68       0.1236      0.99947
     69       0.2079      0.81287
     70       0.2979      0.04859
     71       0.6194      0.00000
     72       1.6968      0.00000
     73       2.1736      0.00000
     74       2.2361      0.00000
     75       2.2904      0.00000
     76       3.0874      0.00000
     77       3.1561      0.00000
     78       4.4030      0.00000
     79       4.6738      0.00000
     80       4.9242      0.00000
     81       5.1169      0.00000
     82       5.6586      0.00000
     83       6.3540      0.00000
     84       6.9545      0.00000
     85       7.4870      0.00000
     86       7.5323      0.00000
     87       7.5934      0.00000
     88       7.6450      0.00000
     89       7.7105      0.00000
     90       8.0427      0.00000
     91       8.1644      0.00000
     92       8.1964      0.00000
     93       8.5372      0.00000
     94       8.9157      0.00000
     95       9.1275      0.00000
     96       9.5122      0.00000
     97       9.6448      0.00000
     98       9.7702      0.00000
     99       9.8288      0.00000
    100       9.9995      0.00000
    101      10.0538      0.00000
    102      10.3530      0.00000
    103      10.5265      0.00000
    104      10.8086      0.00000
    105      11.0703      0.00000
    106      11.2925      0.00000
    107      11.5387      0.00000
    108      11.6407      0.00000
    109      11.7365      0.00000
    110      12.2324      0.00000
    111      12.5080      0.00000
    112      12.6012      0.00000
 Fermi energy:         0.2392728227

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9797      1.00000
      2     -16.2408      1.00000
      3      -8.9994      1.00000
      4      -8.1941      1.00000
      5      -7.3719      1.00000
      6      -6.8513      1.00000
      7      -6.3746      1.00000
      8      -6.3206      1.00000
      9      -6.3086      1.00000
     10      -6.2057      1.00000
     11      -6.1422      1.00000
     12      -6.1368      1.00000
     13      -6.0034      1.00000
     14      -5.7463      1.00000
     15      -5.7207      1.00000
     16      -5.6864      1.00000
     17      -5.6523      1.00000
     18      -5.4980      1.00000
     19      -5.4647      1.00000
     20      -5.3296      1.00000
     21      -4.1996      1.00000
     22      -3.9751      1.00000
     23      -3.9416      1.00000
     24      -3.7342      1.00000
     25      -3.7175      1.00000
     26      -3.6785      1.00000
     27      -3.5039      1.00000
     28      -3.3422      1.00000
     29      -3.3381      1.00000
     30      -3.1018      1.00000
     31      -3.0850      1.00000
     32      -2.9998      1.00000
     33      -2.9968      1.00000
     34      -2.9054      1.00000
     35      -2.6642      1.00000
     36      -2.6346      1.00000
     37      -2.6101      1.00000
     38      -2.4831      1.00000
     39      -2.1899      1.00000
     40      -2.0655      1.00000
     41      -1.9552      1.00000
     42      -1.4604      1.00000
     43      -1.2634      1.00000
     44      -1.2079      1.00000
     45      -1.1795      1.00000
     46      -1.1555      1.00000
     47      -1.1385      1.00000
     48      -1.1247      1.00000
     49      -0.9338      1.00000
     50      -0.8110      1.00000
     51      -0.5784      1.00000
     52      -0.5127      1.00000
     53      -0.3498      1.00000
     54      -0.1337      1.00000
     55      -0.1101      1.00000
     56      -0.0393      1.00000
     57       0.0200      1.00000
     58       0.0290      1.00000
     59       0.1033      0.99994
     60       0.1424      0.99693
     61       0.3656      0.00018
     62       0.3719      0.00009
     63       0.3820      0.00003
     64       0.4562      0.00000
     65       0.4589      0.00000
     66       0.5580      0.00000
     67       0.6042      0.00000
     68       0.6431      0.00000
     69       0.6493      0.00000
     70       0.6574      0.00000
     71       1.1757      0.00000
     72       1.2452      0.00000
     73       1.3706      0.00000
     74       1.6698      0.00000
     75       2.7780      0.00000
     76       2.9378      0.00000
     77       2.9804      0.00000
     78       3.0003      0.00000
     79       3.0123      0.00000
     80       3.0645      0.00000
     81       4.5518      0.00000
     82       5.4631      0.00000
     83       5.8556      0.00000
     84       5.9987      0.00000
     85       6.0867      0.00000
     86       6.1990      0.00000
     87       6.2642      0.00000
     88       6.3281      0.00000
     89       6.5091      0.00000
     90       6.6407      0.00000
     91       7.0332      0.00000
     92       7.1158      0.00000
     93       7.8589      0.00000
     94       7.9997      0.00000
     95       8.7120      0.00000
     96       9.3654      0.00000
     97       9.6905      0.00000
     98       9.9815      0.00000
     99      10.1133      0.00000
    100      10.5323      0.00000
    101      10.8082      0.00000
    102      10.9151      0.00000
    103      11.0479      0.00000
    104      11.2591      0.00000
    105      11.3158      0.00000
    106      11.3227      0.00000
    107      11.3942      0.00000
    108      11.7072      0.00000
    109      11.8101      0.00000
    110      11.9767      0.00000
    111      12.1741      0.00000
    112      12.2283      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9788      1.00000
      2     -16.2435      1.00000
      3      -8.2190      1.00000
      4      -7.1683      1.00000
      5      -7.1153      1.00000
      6      -6.2149      1.00000
      7      -5.8953      1.00000
      8      -5.7867      1.00000
      9      -5.6401      1.00000
     10      -5.4787      1.00000
     11      -5.3922      1.00000
     12      -5.2870      1.00000
     13      -5.2583      1.00000
     14      -5.1098      1.00000
     15      -5.0568      1.00000
     16      -4.7686      1.00000
     17      -4.7318      1.00000
     18      -4.5543      1.00000
     19      -4.4975      1.00000
     20      -4.4089      1.00000
     21      -4.3765      1.00000
     22      -4.0746      1.00000
     23      -4.0006      1.00000
     24      -3.9457      1.00000
     25      -3.9199      1.00000
     26      -3.8365      1.00000
     27      -3.7825      1.00000
     28      -3.5681      1.00000
     29      -3.4802      1.00000
     30      -3.3843      1.00000
     31      -3.2349      1.00000
     32      -3.1574      1.00000
     33      -3.1450      1.00000
     34      -3.0687      1.00000
     35      -2.9941      1.00000
     36      -2.8997      1.00000
     37      -2.8391      1.00000
     38      -2.8157      1.00000
     39      -2.7413      1.00000
     40      -2.7093      1.00000
     41      -2.6910      1.00000
     42      -2.5664      1.00000
     43      -2.4365      1.00000
     44      -2.3673      1.00000
     45      -2.2815      1.00000
     46      -2.0158      1.00000
     47      -1.8956      1.00000
     48      -1.8708      1.00000
     49      -1.8462      1.00000
     50      -1.6549      1.00000
     51      -1.6368      1.00000
     52      -1.5431      1.00000
     53      -1.4993      1.00000
     54      -1.4232      1.00000
     55      -1.3588      1.00000
     56      -1.2510      1.00000
     57      -1.2352      1.00000
     58      -1.0901      1.00000
     59      -0.9141      1.00000
     60      -0.7908      1.00000
     61      -0.6756      1.00000
     62      -0.6124      1.00000
     63      -0.5164      1.00000
     64      -0.3716      1.00000
     65      -0.2489      1.00000
     66       0.0096      1.00000
     67       0.0467      1.00000
     68       0.2017      0.85575
     69       0.3381      0.00259
     70       0.3790      0.00004
     71       0.7224      0.00000
     72       1.6770      0.00000
     73       2.2328      0.00000
     74       2.3181      0.00000
     75       2.3456      0.00000
     76       3.0842      0.00000
     77       3.1840      0.00000
     78       4.4898      0.00000
     79       4.8376      0.00000
     80       5.0162      0.00000
     81       5.0556      0.00000
     82       5.7922      0.00000
     83       6.2829      0.00000
     84       7.0443      0.00000
     85       7.4212      0.00000
     86       7.5983      0.00000
     87       7.6467      0.00000
     88       7.6585      0.00000
     89       7.7210      0.00000
     90       8.1205      0.00000
     91       8.1814      0.00000
     92       8.1967      0.00000
     93       8.3716      0.00000
     94       8.9034      0.00000
     95       9.0994      0.00000
     96       9.5905      0.00000
     97       9.6542      0.00000
     98       9.6937      0.00000
     99       9.7862      0.00000
    100      10.0064      0.00000
    101      10.1143      0.00000
    102      10.1827      0.00000
    103      10.5635      0.00000
    104      10.7759      0.00000
    105      10.9371      0.00000
    106      11.1649      0.00000
    107      11.6362      0.00000
    108      11.6741      0.00000
    109      11.9108      0.00000
    110      12.2527      0.00000
    111      12.4938      0.00000
    112      12.6245      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9781      1.00000
      2     -16.2498      1.00000
      3      -8.1967      1.00000
      4      -7.1555      1.00000
      5      -7.1139      1.00000
      6      -6.1656      1.00000
      7      -5.8978      1.00000
      8      -5.8401      1.00000
      9      -5.5532      1.00000
     10      -5.4524      1.00000
     11      -5.3790      1.00000
     12      -5.2926      1.00000
     13      -5.2812      1.00000
     14      -5.1239      1.00000
     15      -5.0754      1.00000
     16      -4.7652      1.00000
     17      -4.7271      1.00000
     18      -4.5427      1.00000
     19      -4.4954      1.00000
     20      -4.4139      1.00000
     21      -4.3854      1.00000
     22      -4.1041      1.00000
     23      -3.9864      1.00000
     24      -3.9485      1.00000
     25      -3.9183      1.00000
     26      -3.8796      1.00000
     27      -3.7806      1.00000
     28      -3.6132      1.00000
     29      -3.4854      1.00000
     30      -3.3986      1.00000
     31      -3.2637      1.00000
     32      -3.1857      1.00000
     33      -3.1502      1.00000
     34      -3.0919      1.00000
     35      -3.0020      1.00000
     36      -2.8429      1.00000
     37      -2.8137      1.00000
     38      -2.7675      1.00000
     39      -2.7430      1.00000
     40      -2.7213      1.00000
     41      -2.6935      1.00000
     42      -2.5583      1.00000
     43      -2.4628      1.00000
     44      -2.3600      1.00000
     45      -2.2662      1.00000
     46      -1.9244      1.00000
     47      -1.8811      1.00000
     48      -1.8546      1.00000
     49      -1.7959      1.00000
     50      -1.7349      1.00000
     51      -1.6031      1.00000
     52      -1.5492      1.00000
     53      -1.4917      1.00000
     54      -1.4283      1.00000
     55      -1.4108      1.00000
     56      -1.3439      1.00000
     57      -1.2388      1.00000
     58      -1.0978      1.00000
     59      -1.0560      1.00000
     60      -0.6635      1.00000
     61      -0.6230      1.00000
     62      -0.6059      1.00000
     63      -0.5556      1.00000
     64      -0.4103      1.00000
     65      -0.2301      1.00000
     66      -0.0106      1.00000
     67       0.0657      1.00000
     68       0.1761      0.96297
     69       0.3108      0.02152
     70       0.3935      0.00001
     71       0.7051      0.00000
     72       1.7085      0.00000
     73       2.2728      0.00000
     74       2.3360      0.00000
     75       2.3519      0.00000
     76       3.1342      0.00000
     77       3.1734      0.00000
     78       4.2837      0.00000
     79       4.7889      0.00000
     80       4.9502      0.00000
     81       5.1156      0.00000
     82       5.8241      0.00000
     83       6.4073      0.00000
     84       6.8611      0.00000
     85       7.4373      0.00000
     86       7.5978      0.00000
     87       7.6837      0.00000
     88       7.7055      0.00000
     89       7.7247      0.00000
     90       7.9947      0.00000
     91       8.1546      0.00000
     92       8.2228      0.00000
     93       8.5062      0.00000
     94       8.8370      0.00000
     95       9.1837      0.00000
     96       9.5487      0.00000
     97       9.6424      0.00000
     98       9.6857      0.00000
     99       9.7727      0.00000
    100       9.9915      0.00000
    101      10.0944      0.00000
    102      10.3351      0.00000
    103      10.5479      0.00000
    104      10.7912      0.00000
    105      11.0033      0.00000
    106      11.2906      0.00000
    107      11.5107      0.00000
    108      11.7939      0.00000
    109      11.9444      0.00000
    110      12.2911      0.00000
    111      12.5717      0.00000
    112      12.6627      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9785      1.00000
      2     -16.2462      1.00000
      3      -8.2120      1.00000
      4      -7.1509      1.00000
      5      -7.1210      1.00000
      6      -6.1765      1.00000
      7      -5.8847      1.00000
      8      -5.8414      1.00000
      9      -5.6169      1.00000
     10      -5.4577      1.00000
     11      -5.3730      1.00000
     12      -5.2821      1.00000
     13      -5.2581      1.00000
     14      -5.0989      1.00000
     15      -5.0629      1.00000
     16      -4.7684      1.00000
     17      -4.7303      1.00000
     18      -4.5567      1.00000
     19      -4.5052      1.00000
     20      -4.4204      1.00000
     21      -4.3756      1.00000
     22      -4.0701      1.00000
     23      -4.0072      1.00000
     24      -3.9414      1.00000
     25      -3.9291      1.00000
     26      -3.8607      1.00000
     27      -3.7903      1.00000
     28      -3.5821      1.00000
     29      -3.4871      1.00000
     30      -3.3829      1.00000
     31      -3.2579      1.00000
     32      -3.1745      1.00000
     33      -3.1427      1.00000
     34      -3.0793      1.00000
     35      -2.9938      1.00000
     36      -2.8393      1.00000
     37      -2.8293      1.00000
     38      -2.8107      1.00000
     39      -2.7447      1.00000
     40      -2.7249      1.00000
     41      -2.7020      1.00000
     42      -2.5578      1.00000
     43      -2.4477      1.00000
     44      -2.3715      1.00000
     45      -2.2705      1.00000
     46      -2.0088      1.00000
     47      -1.8927      1.00000
     48      -1.8598      1.00000
     49      -1.8149      1.00000
     50      -1.6497      1.00000
     51      -1.5942      1.00000
     52      -1.5327      1.00000
     53      -1.5245      1.00000
     54      -1.4239      1.00000
     55      -1.3705      1.00000
     56      -1.3631      1.00000
     57      -1.2321      1.00000
     58      -1.0985      1.00000
     59      -1.0359      1.00000
     60      -0.6967      1.00000
     61      -0.6404      1.00000
     62      -0.5897      1.00000
     63      -0.5370      1.00000
     64      -0.3752      1.00000
     65      -0.2750      1.00000
     66       0.0102      1.00000
     67       0.0705      1.00000
     68       0.1909      0.91423
     69       0.3267      0.00673
     70       0.3882      0.00001
     71       0.6718      0.00000
     72       1.7471      0.00000
     73       2.2158      0.00000
     74       2.3165      0.00000
     75       2.3514      0.00000
     76       3.1133      0.00000
     77       3.1871      0.00000
     78       4.4212      0.00000
     79       4.6998      0.00000
     80       4.9532      0.00000
     81       5.1441      0.00000
     82       5.6910      0.00000
     83       6.3680      0.00000
     84       6.9661      0.00000
     85       7.4982      0.00000
     86       7.5438      0.00000
     87       7.6290      0.00000
     88       7.6743      0.00000
     89       7.7357      0.00000
     90       8.0694      0.00000
     91       8.1847      0.00000
     92       8.2195      0.00000
     93       8.5610      0.00000
     94       8.9455      0.00000
     95       9.1443      0.00000
     96       9.5289      0.00000
     97       9.6659      0.00000
     98       9.7926      0.00000
     99       9.8455      0.00000
    100      10.0183      0.00000
    101      10.0663      0.00000
    102      10.3641      0.00000
    103      10.5367      0.00000
    104      10.8244      0.00000
    105      11.0933      0.00000
    106      11.3130      0.00000
    107      11.5550      0.00000
    108      11.6561      0.00000
    109      11.7506      0.00000
    110      12.2533      0.00000
    111      12.5293      0.00000
    112      12.6210      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.011  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.007  -0.042  -0.189  -0.003  -1.706  -0.005   0.028   0.011   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.621   0.076  -0.071  -0.200  -0.003  -2.685  -0.049   0.048   0.031   0.029  -0.011  -0.279  -0.006  -0.001   0.021
 -0.042   0.076   4.491   0.112  -0.030   0.030  -0.050  -2.939  -0.072   0.021   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.189  -0.071   0.112   4.562   0.005   0.026   0.048  -0.071  -2.645  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.200  -0.030   0.005   2.548   0.002   0.019   0.019  -0.003  -1.711  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.030   0.026   0.002   2.463   0.002  -0.020   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.685  -0.050   0.048   0.019   0.002   2.634   0.032  -0.033   0.100  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.049  -2.939  -0.071   0.019  -0.020   0.032   3.167   0.047  -0.013  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.011   0.048  -0.072  -2.645  -0.003   0.104  -0.033   0.047   2.607   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.031   0.021  -0.001  -1.711  -0.002   0.100  -0.013   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.279  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.021   0.142   0.026   0.057  -0.116  -0.013  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.021   0.063   0.010   0.029   0.013  -0.014  -0.035  -0.006  -0.019  -0.008  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.142   0.010   0.189   0.007   0.086  -0.095  -0.007  -0.110  -0.004  -0.058   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.029   0.007   0.088   0.007  -0.017  -0.018  -0.004  -0.051  -0.004  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.057   0.013   0.086   0.007   0.119  -0.039  -0.008  -0.052  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.095  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.035  -0.007  -0.018  -0.008   0.008   0.015   0.004   0.012   0.004  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.004  -0.052   0.057   0.004   0.058   0.003   0.034  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.019  -0.004  -0.051  -0.004   0.009   0.012   0.003   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.058  -0.004  -0.072   0.026   0.004   0.034   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.012  -0.011  -0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.165        -0.081
    CHARGE:  cpu time      0.3763: real time      0.3764
    FORLOC:  cpu time      0.0141: real time      0.0142
    FORNL :  cpu time      1.9060: real time      1.9062
    STRESS:  cpu time      3.1755: real time      3.1760
    FORCOR:  cpu time      0.0442: real time      0.0443
    FORHAR:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0991: real time      0.0992
    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   289.56963   289.56963   289.56963
  Ewald   35319.82239 35312.25107-42101.22373   129.34778   104.70469   100.13429
  Hartree 37509.62681 37527.71035-36590.53902    77.26270    53.82671    47.71822
  E(xc)    -592.07219  -592.22020  -598.17432     0.18087     0.21682     0.21552
  Local  -75147.64396-75165.74129 76247.55084  -192.92403  -146.55149  -135.15877
  n-local    -3.42119    -2.03344    -3.80754     3.94761     1.38006     1.35622
  augment   629.32410   629.15448   672.96804    -2.50193    -1.25123    -1.52258
  Kinetic  1975.38383  1981.63826  2093.64024   -15.64875   -12.23634   -12.80337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.41058   -19.67114     9.98414    -0.33574     0.08921    -0.06048
  in kB     -56.92498   -57.68913    29.28028    -0.98461     0.26163    -0.17736
  external pressure =      -28.44 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.351E-01 0.192E+04   -.138E+00 -.421E-01 -.192E+04   0.914E-02 0.309E-02 -.120E+01   0.912E-05 0.344E-05 -.585E-03
   -.670E-01 0.821E-01 0.192E+04   0.137E+00 -.837E-01 -.192E+04   -.561E-01 0.203E-02 -.110E+01   -.831E-05 0.359E-04 -.620E-03
   0.763E-01 -.952E-01 0.192E+04   -.373E-01 0.142E+00 -.192E+04   -.180E-01 -.358E-01 -.128E+01   0.280E-04 -.243E-04 -.609E-03
   -.730E-02 0.154E-01 0.192E+04   0.345E-01 -.173E-01 -.192E+04   -.387E-01 -.236E-02 -.207E+01   -.285E-04 -.146E-04 -.621E-03
   0.490E+00 0.244E+01 0.216E+03   -.498E+00 -.274E+01 -.216E+03   0.215E-01 0.251E+00 0.101E+01   -.232E-05 -.839E-05 -.118E-02
   0.484E+00 -.891E+00 0.216E+03   -.437E+00 0.870E+00 -.216E+03   -.605E-01 0.435E-01 0.105E+01   0.226E-05 0.119E-05 -.119E-02
   -.255E+01 -.484E+00 0.214E+03   0.285E+01 0.701E+00 -.214E+03   -.264E+00 -.251E+00 0.999E+00   0.137E-04 0.189E-04 -.118E-02
   0.339E+01 -.507E+00 0.216E+03   -.361E+01 0.646E+00 -.216E+03   0.154E+00 -.119E+00 0.997E+00   -.153E-04 0.153E-04 -.118E-02
   0.157E+02 0.127E+02 -.133E+04   -.157E+02 -.126E+02 0.134E+04   -.242E-01 -.478E-01 -.108E+01   0.566E-04 -.239E-03 -.685E-03
   -.133E+02 0.440E+01 -.145E+04   0.132E+02 -.449E+01 0.145E+04   0.741E-01 0.992E-01 0.357E+00   0.541E-05 -.120E-03 -.728E-03
   -.788E+01 -.178E+02 -.145E+04   0.783E+01 0.180E+02 0.145E+04   0.573E-01 -.159E+00 0.116E+01   0.422E-04 -.156E-03 -.690E-03
   0.580E+01 -.792E+00 -.146E+04   -.576E+01 0.786E+00 0.146E+04   -.401E-01 0.114E-01 0.773E+00   -.731E-05 -.134E-03 -.733E-03
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.667E+01   -.240E-04 -.445E-04 0.239E-04
   -.705E+02 -.163E+03 -.135E+04   0.529E+02 0.204E+03 0.136E+04   0.176E+02 -.413E+02 -.156E+02   -.847E-05 0.606E-04 0.245E-03
   -.873E+02 0.261E+02 -.218E+03   0.947E+02 -.293E+02 0.218E+03   -.742E+01 0.324E+01 -.272E+00   0.185E-04 -.492E-05 0.494E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.976E+01 0.229E+02   -.142E-13 0.355E-14 0.301E-11   0.336E+02 -.976E+01 -.229E+02   0.815E-04 -.610E-03 -.968E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004577     -0.003951     -1.023862
      4.15779      0.80017      8.00000         0.013580      0.000430     -0.938752
      2.77186      3.20067      8.00000         0.021130      0.011131     -1.058307
      5.54372      3.20067      8.00000        -0.011522     -0.004300     -1.479637
      5.54372      1.60033     10.26321         0.014010     -0.042732      1.188930
      2.77186      1.60033     10.26321        -0.013294      0.021810      1.008241
      6.92965      4.00083     10.26321         0.043419     -0.034020      1.179537
      4.15779      4.00083     10.26321        -0.058472      0.019806      1.116961
      8.26902      4.79151     12.75309         0.000986      0.007078      0.001401
      5.50014      4.78626     12.66062         0.000542      0.004932      0.000657
      6.88194      2.38742     12.67726        -0.000434      0.005346     -0.000439
      4.11489      2.39002     12.66556        -0.000684      0.005272     -0.000455
      8.24884      4.69949     14.77509        -0.002746      0.005104      0.002739
      0.71611      0.91186     15.39047         0.000009      0.002825      0.001652
      1.61480      0.50308     15.41376        -0.001948      0.001269      0.001334
 -----------------------------------------------------------------------------------
    total drift:                               -0.000724      0.000277     -0.000410


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73785868 eV

  energy  without entropy=      -84.71374929  energy(sigma->0) =      -84.72580399
 d Force = 0.7179362E-04[ 0.678E-04, 0.758E-04]  d Energy = 0.7336709E-04-0.157E-05
 d Force = 0.3944659E+00[ 0.395E+00, 0.394E+00]  d Ewald  = 0.3944661E+00-0.153E-06
 


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


    POTLOK:  cpu time      2.3287: real time      2.3294


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.188E-05   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 172.8350
 eigenvalue spectrum of G is588.2871207.4270 49.9016  2.4693 16.0898


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


      MLFF:  cpu time      0.0008: real time      0.0016
    WAVPRE:  cpu time      0.2834: real time      0.2835
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2923: real time      0.2924
     LOOP+:  cpu time     71.4133: real time     71.4430


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0892: real time      0.0893
    SETDIJ:  cpu time      2.1909: real time      2.1913
     EDDAV:  cpu time      1.3163: real time      1.3168
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2779: real time      0.2780
    MIXING:  cpu time      0.0663: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time      3.9414: real time      3.9424

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1332955E-07  (-0.2707177E-02)
 number of electron     133.0000010 magnetization       1.1194845
 augmentation part       38.4827357 magnetization       0.5779298

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009784 electrons x Angstroem
 Tr[quadrupol]      -643.036807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.225221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28477E-02    rms(broyden)= 0.28366E-02
  rms(prec ) = 0.29068E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79483843
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.95049171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70979372
  PAW double counting   =     11454.71708376   -11150.19402597
  entropy T*S    EENTRO =        -0.02410718
  eigenvalues    EBANDS =      -484.38502709
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73785857 eV

  energy without entropy =      -84.71375140  energy(sigma->0) =      -84.72580498


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




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


    POTLOK:  cpu time      0.0881: real time      0.0882
    SETDIJ:  cpu time      2.1943: real time      2.1954
     EDDAV:  cpu time      1.3203: real time      1.3206
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2703: real time      0.2704
    MIXING:  cpu time      0.0676: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9412: real time      3.9430

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3252992E-04  (-0.3698297E-04)
 number of electron     133.0000010 magnetization       1.1195154
 augmentation part       38.4828151 magnetization       0.5779404

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009753 electrons x Angstroem
 Tr[quadrupol]      -643.036916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.224499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17061E-02    rms(broyden)= 0.17044E-02
  rms(prec ) = 0.17819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9230
  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79411665
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.95130926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70979827
  PAW double counting   =     11454.70492171   -11150.18183057
  entropy T*S    EENTRO =        -0.02410926
  eigenvalues    EBANDS =      -484.38355611
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73789110 eV

  energy without entropy =      -84.71378184  energy(sigma->0) =      -84.72583647


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      2.1967: real time      2.1973
     EDDAV:  cpu time      1.3467: real time      1.3471
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3019: real time      0.3021
    MIXING:  cpu time      0.0684: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      4.0143: real time      4.0154

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1326422E-05  (-0.1144236E-05)
 number of electron     133.0000010 magnetization       1.1195154
 augmentation part       38.4826611 magnetization       0.5780531

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009924 electrons x Angstroem
 Tr[quadrupol]      -643.037413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11632E-02    rms(broyden)= 0.11631E-02
  rms(prec ) = 0.12963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9501
  1.2446  0.6557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79805790
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.96148421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70979772
  PAW double counting   =     11454.70383753   -11150.18048852
  entropy T*S    EENTRO =        -0.02411150
  eigenvalues    EBANDS =      -484.37757616
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73788978 eV

  energy without entropy =      -84.71377828  energy(sigma->0) =      -84.72583403


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.1877: real time      2.1883
     EDDAV:  cpu time      1.2930: real time      1.2934
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2837: real time      0.2838
    MIXING:  cpu time      0.0693: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time      3.9467: real time      3.9480

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3918598E-05  (-0.2603303E-05)
 number of electron     133.0000010 magnetization       1.1195394
 augmentation part       38.4827423 magnetization       0.5778276

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009375 electrons x Angstroem
 Tr[quadrupol]      -643.036906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.215809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16209E-02    rms(broyden)= 0.16207E-02
  rms(prec ) = 0.23372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9400
  1.7427  0.7955  0.2819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78542822
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.96156795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71004635
  PAW double counting   =     11454.68555776   -11150.16230617
  entropy T*S    EENTRO =        -0.02408712
  eigenvalues    EBANDS =      -484.36504224
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73789370 eV

  energy without entropy =      -84.71380658  energy(sigma->0) =      -84.72585014


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1005
    SETDIJ:  cpu time      2.1687: real time      2.1694
     EDDAV:  cpu time      1.3108: real time      1.3115
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2643: real time      0.2643
    MIXING:  cpu time      0.0683: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time      3.9132: real time      3.9146

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3049710E-05  (-0.3241762E-05)
 number of electron     133.0000010 magnetization       1.1195825
 augmentation part       38.4827949 magnetization       0.5778314

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009996 electrons x Angstroem
 Tr[quadrupol]      -643.037241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11620E-02    rms(broyden)= 0.11619E-02
  rms(prec ) = 0.14537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8950
  2.1840  0.8587  0.3560  0.1814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79971374
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.95478932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70995026
  PAW double counting   =     11454.67554384   -11150.15225079
  entropy T*S    EENTRO =        -0.02413024
  eigenvalues    EBANDS =      -484.38600560
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73789065 eV

  energy without entropy =      -84.71376041  energy(sigma->0) =      -84.72582553


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.1355: real time      2.1362
     EDDAV:  cpu time      1.2752: real time      1.2755
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2638: real time      0.2640
    MIXING:  cpu time      0.0695: real time      0.0696
    --------------------------------------------
      LOOP:  cpu time      3.8445: real time      3.8458

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1251436E-05  (-0.5161812E-06)
 number of electron     133.0000010 magnetization       1.1195804
 augmentation part       38.4827327 magnetization       0.5781346

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009821 electrons x Angstroem
 Tr[quadrupol]      -643.037626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.226078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31735E-03    rms(broyden)= 0.31735E-03
  rms(prec ) = 0.33132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8625
  2.3190  0.8208  0.6526  0.3376  0.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79569574
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.96761170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70992128
  PAW double counting   =     11454.68063811   -11150.15725887
  entropy T*S    EENTRO =        -0.02410296
  eigenvalues    EBANDS =      -484.36924846
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73788939 eV

  energy without entropy =      -84.71378644  energy(sigma->0) =      -84.72583792


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0980: real time      0.0981
    SETDIJ:  cpu time      2.1469: real time      2.1487
     EDDAV:  cpu time      1.2681: real time      1.2687
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2832: real time      0.2843
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      3.8790: real time      3.8825

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1533845E-06  (-0.3572576E-07)
 number of electron     133.0000010 magnetization       1.1195950
 augmentation part       38.4827213 magnetization       0.5779663

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009822 electrons x Angstroem
 Tr[quadrupol]      -643.037668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.226105 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17524E-03    rms(broyden)= 0.17524E-03
  rms(prec ) = 0.18667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.3302  0.7974  0.7974  0.1841  0.4016  0.3324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79572289
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.96818144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70992307
  PAW double counting   =     11454.67815875   -11150.15473682
  entropy T*S    EENTRO =        -0.02411177
  eigenvalues    EBANDS =      -484.36874169
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73788955 eV

  energy without entropy =      -84.71377777  energy(sigma->0) =      -84.72583366


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1127
    SETDIJ:  cpu time      2.1593: real time      2.1599
     EDDAV:  cpu time      1.0901: real time      1.0906
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3627: real time      3.3639

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.4108733E-07  (-0.6426756E-08)
 number of electron     133.0000010 magnetization       1.1195950
 augmentation part       38.4827213 magnetization       0.5779663

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009830 electrons x Angstroem
 Tr[quadrupol]      -643.037740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.226280 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79589731
  Ewald energy   TEWEN  =     28530.01811810
  -Hartree energ DENC   =    -38445.96953940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70992461
  PAW double counting   =     11454.67805873   -11150.15463230
  entropy T*S    EENTRO =        -0.02410703
  eigenvalues    EBANDS =      -484.36756888
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73788951 eV

  energy without entropy =      -84.71378248  energy(sigma->0) =      -84.72583599


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




 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 -73.5497       2 -73.5684       3 -73.5699       4 -73.5812       5 -73.9421
       6 -73.7802       7 -73.9308       8 -73.9447       9 -74.4366      10 -73.4738
      11 -73.5021      12 -73.4435      13 -76.5451      14 -76.9612      15 -39.8241
 
 
 
 E-fermi :   0.2394     XC(G=0):  -5.8512     alpha+bet : -5.8265

 val. band max:        0.2394118619   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2493977500   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0099858880
 Fermi energy:         0.2394305278

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9863      1.00000
      2     -16.2521      1.00000
      3      -9.0143      1.00000
      4      -8.1999      1.00000
      5      -7.3790      1.00000
      6      -6.8964      1.00000
      7      -6.4421      1.00000
      8      -6.4022      1.00000
      9      -6.3951      1.00000
     10      -6.2362      1.00000
     11      -6.1739      1.00000
     12      -6.1695      1.00000
     13      -6.0248      1.00000
     14      -5.7672      1.00000
     15      -5.7392      1.00000
     16      -5.7179      1.00000
     17      -5.6712      1.00000
     18      -5.5545      1.00000
     19      -5.5197      1.00000
     20      -5.3648      1.00000
     21      -4.2168      1.00000
     22      -3.9976      1.00000
     23      -3.9638      1.00000
     24      -3.7967      1.00000
     25      -3.7781      1.00000
     26      -3.7440      1.00000
     27      -3.5897      1.00000
     28      -3.4594      1.00000
     29      -3.4571      1.00000
     30      -3.1481      1.00000
     31      -3.1364      1.00000
     32      -3.0298      1.00000
     33      -3.0250      1.00000
     34      -2.9466      1.00000
     35      -2.7270      1.00000
     36      -2.7037      1.00000
     37      -2.6622      1.00000
     38      -2.5134      1.00000
     39      -2.2185      1.00000
     40      -2.0901      1.00000
     41      -1.9836      1.00000
     42      -1.4949      1.00000
     43      -1.3396      1.00000
     44      -1.2525      1.00000
     45      -1.2457      1.00000
     46      -1.2067      1.00000
     47      -1.1970      1.00000
     48      -1.1694      1.00000
     49      -1.0071      1.00000
     50      -0.8501      1.00000
     51      -0.6116      1.00000
     52      -0.5378      1.00000
     53      -0.3879      1.00000
     54      -0.2019      1.00000
     55      -0.1743      1.00000
     56      -0.0910      1.00000
     57      -0.0281      1.00000
     58      -0.0193      1.00000
     59       0.0424      1.00000
     60       0.0774      1.00000
     61       0.2178      0.73002
     62       0.2394      0.50021
     63       0.2494      0.38900
     64       0.4156      0.00000
     65       0.4243      0.00000
     66       0.5066      0.00000
     67       0.5644      0.00000
     68       0.5666      0.00000
     69       0.5695      0.00000
     70       0.6310      0.00000
     71       1.1599      0.00000
     72       1.2390      0.00000
     73       1.3621      0.00000
     74       1.6544      0.00000
     75       2.7424      0.00000
     76       2.8889      0.00000
     77       2.9366      0.00000
     78       2.9691      0.00000
     79       2.9758      0.00000
     80       3.0140      0.00000
     81       4.5449      0.00000
     82       5.4518      0.00000
     83       5.8464      0.00000
     84       5.9798      0.00000
     85       6.0574      0.00000
     86       6.1405      0.00000
     87       6.2312      0.00000
     88       6.3023      0.00000
     89       6.4815      0.00000
     90       6.5931      0.00000
     91       6.9890      0.00000
     92       7.0667      0.00000
     93       7.8323      0.00000
     94       7.9777      0.00000
     95       8.6850      0.00000
     96       9.3541      0.00000
     97       9.6775      0.00000
     98       9.9694      0.00000
     99      10.0950      0.00000
    100      10.5214      0.00000
    101      10.7893      0.00000
    102      10.8999      0.00000
    103      11.0347      0.00000
    104      11.2435      0.00000
    105      11.3067      0.00000
    106      11.3156      0.00000
    107      11.3812      0.00000
    108      11.6957      0.00000
    109      11.8008      0.00000
    110      11.9673      0.00000
    111      12.1607      0.00000
    112      12.2162      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9854      1.00000
      2     -16.2548      1.00000
      3      -8.2242      1.00000
      4      -7.1879      1.00000
      5      -7.1369      1.00000
      6      -6.2254      1.00000
      7      -5.9139      1.00000
      8      -5.8078      1.00000
      9      -5.6642      1.00000
     10      -5.5308      1.00000
     11      -5.4463      1.00000
     12      -5.3314      1.00000
     13      -5.2954      1.00000
     14      -5.1556      1.00000
     15      -5.1000      1.00000
     16      -4.8537      1.00000
     17      -4.8302      1.00000
     18      -4.6121      1.00000
     19      -4.5395      1.00000
     20      -4.4416      1.00000
     21      -4.4136      1.00000
     22      -4.1050      1.00000
     23      -4.0714      1.00000
     24      -4.0088      1.00000
     25      -3.9721      1.00000
     26      -3.8925      1.00000
     27      -3.8457      1.00000
     28      -3.6126      1.00000
     29      -3.5335      1.00000
     30      -3.4134      1.00000
     31      -3.2721      1.00000
     32      -3.2058      1.00000
     33      -3.1712      1.00000
     34      -3.1125      1.00000
     35      -3.0200      1.00000
     36      -2.9393      1.00000
     37      -2.8794      1.00000
     38      -2.8465      1.00000
     39      -2.7783      1.00000
     40      -2.7455      1.00000
     41      -2.7190      1.00000
     42      -2.6139      1.00000
     43      -2.4815      1.00000
     44      -2.4352      1.00000
     45      -2.3592      1.00000
     46      -2.0659      1.00000
     47      -1.9882      1.00000
     48      -1.9759      1.00000
     49      -1.8927      1.00000
     50      -1.7014      1.00000
     51      -1.6704      1.00000
     52      -1.5704      1.00000
     53      -1.5609      1.00000
     54      -1.4583      1.00000
     55      -1.4126      1.00000
     56      -1.2939      1.00000
     57      -1.2750      1.00000
     58      -1.1481      1.00000
     59      -0.9765      1.00000
     60      -0.8386      1.00000
     61      -0.7354      1.00000
     62      -0.6592      1.00000
     63      -0.5989      1.00000
     64      -0.4240      1.00000
     65      -0.3052      1.00000
     66      -0.0431      1.00000
     67      -0.0114      1.00000
     68       0.1320      0.99882
     69       0.2171      0.73629
     70       0.2885      0.08278
     71       0.6749      0.00000
     72       1.6276      0.00000
     73       2.1803      0.00000
     74       2.2464      0.00000
     75       2.2842      0.00000
     76       3.0628      0.00000
     77       3.1480      0.00000
     78       4.4693      0.00000
     79       4.8157      0.00000
     80       4.9815      0.00000
     81       5.0270      0.00000
     82       5.7623      0.00000
     83       6.2732      0.00000
     84       7.0318      0.00000
     85       7.4097      0.00000
     86       7.5629      0.00000
     87       7.6254      0.00000
     88       7.6386      0.00000
     89       7.7007      0.00000
     90       8.1011      0.00000
     91       8.1584      0.00000
     92       8.1748      0.00000
     93       8.3474      0.00000
     94       8.8745      0.00000
     95       9.0818      0.00000
     96       9.5775      0.00000
     97       9.6352      0.00000
     98       9.6763      0.00000
     99       9.7656      0.00000
    100       9.9927      0.00000
    101      10.1000      0.00000
    102      10.1687      0.00000
    103      10.5522      0.00000
    104      10.7595      0.00000
    105      10.9174      0.00000
    106      11.1454      0.00000
    107      11.6225      0.00000
    108      11.6583      0.00000
    109      11.8954      0.00000
    110      12.2332      0.00000
    111      12.4728      0.00000
    112      12.6081      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9847      1.00000
      2     -16.2611      1.00000
      3      -8.2019      1.00000
      4      -7.1742      1.00000
      5      -7.1352      1.00000
      6      -6.1766      1.00000
      7      -5.9178      1.00000
      8      -5.8572      1.00000
      9      -5.5814      1.00000
     10      -5.4941      1.00000
     11      -5.4383      1.00000
     12      -5.3274      1.00000
     13      -5.3258      1.00000
     14      -5.1660      1.00000
     15      -5.1204      1.00000
     16      -4.8521      1.00000
     17      -4.8314      1.00000
     18      -4.5963      1.00000
     19      -4.5407      1.00000
     20      -4.4495      1.00000
     21      -4.4232      1.00000
     22      -4.1298      1.00000
     23      -4.0502      1.00000
     24      -4.0179      1.00000
     25      -3.9619      1.00000
     26      -3.9407      1.00000
     27      -3.8473      1.00000
     28      -3.6562      1.00000
     29      -3.5316      1.00000
     30      -3.4444      1.00000
     31      -3.2883      1.00000
     32      -3.2188      1.00000
     33      -3.2001      1.00000
     34      -3.1440      1.00000
     35      -3.0306      1.00000
     36      -2.8850      1.00000
     37      -2.8490      1.00000
     38      -2.8021      1.00000
     39      -2.7764      1.00000
     40      -2.7519      1.00000
     41      -2.7280      1.00000
     42      -2.6006      1.00000
     43      -2.5050      1.00000
     44      -2.4256      1.00000
     45      -2.3411      1.00000
     46      -2.0080      1.00000
     47      -1.9880      1.00000
     48      -1.9317      1.00000
     49      -1.8271      1.00000
     50      -1.7733      1.00000
     51      -1.6559      1.00000
     52      -1.5718      1.00000
     53      -1.5511      1.00000
     54      -1.4673      1.00000
     55      -1.4451      1.00000
     56      -1.3932      1.00000
     57      -1.2873      1.00000
     58      -1.1528      1.00000
     59      -1.1135      1.00000
     60      -0.7199      1.00000
     61      -0.7071      1.00000
     62      -0.6555      1.00000
     63      -0.6035      1.00000
     64      -0.4660      1.00000
     65      -0.2899      1.00000
     66      -0.0574      1.00000
     67       0.0037      1.00000
     68       0.1096      0.99988
     69       0.1902      0.91819
     70       0.3096      0.02367
     71       0.6457      0.00000
     72       1.6589      0.00000
     73       2.2182      0.00000
     74       2.2680      0.00000
     75       2.2948      0.00000
     76       3.1055      0.00000
     77       3.1459      0.00000
     78       4.2693      0.00000
     79       4.7634      0.00000
     80       4.9147      0.00000
     81       5.0849      0.00000
     82       5.7978      0.00000
     83       6.3949      0.00000
     84       6.8503      0.00000
     85       7.4258      0.00000
     86       7.5866      0.00000
     87       7.6481      0.00000
     88       7.6833      0.00000
     89       7.6941      0.00000
     90       7.9710      0.00000
     91       8.1324      0.00000
     92       8.2029      0.00000
     93       8.4821      0.00000
     94       8.8097      0.00000
     95       9.1643      0.00000
     96       9.5326      0.00000
     97       9.6215      0.00000
     98       9.6694      0.00000
     99       9.7543      0.00000
    100       9.9781      0.00000
    101      10.0786      0.00000
    102      10.3233      0.00000
    103      10.5378      0.00000
    104      10.7752      0.00000
    105      10.9860      0.00000
    106      11.2701      0.00000
    107      11.4926      0.00000
    108      11.7799      0.00000
    109      11.9294      0.00000
    110      12.2715      0.00000
    111      12.5548      0.00000
    112      12.6462      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9851      1.00000
      2     -16.2575      1.00000
      3      -8.2171      1.00000
      4      -7.1709      1.00000
      5      -7.1420      1.00000
      6      -6.1873      1.00000
      7      -5.9007      1.00000
      8      -5.8665      1.00000
      9      -5.6397      1.00000
     10      -5.5119      1.00000
     11      -5.4237      1.00000
     12      -5.3269      1.00000
     13      -5.2943      1.00000
     14      -5.1433      1.00000
     15      -5.1052      1.00000
     16      -4.8532      1.00000
     17      -4.8296      1.00000
     18      -4.6153      1.00000
     19      -4.5459      1.00000
     20      -4.4538      1.00000
     21      -4.4128      1.00000
     22      -4.0996      1.00000
     23      -4.0766      1.00000
     24      -4.0136      1.00000
     25      -3.9698      1.00000
     26      -3.9189      1.00000
     27      -3.8556      1.00000
     28      -3.6229      1.00000
     29      -3.5393      1.00000
     30      -3.4270      1.00000
     31      -3.2863      1.00000
     32      -3.2093      1.00000
     33      -3.1849      1.00000
     34      -3.1321      1.00000
     35      -3.0204      1.00000
     36      -2.8807      1.00000
     37      -2.8630      1.00000
     38      -2.8410      1.00000
     39      -2.7813      1.00000
     40      -2.7598      1.00000
     41      -2.7346      1.00000
     42      -2.6028      1.00000
     43      -2.4911      1.00000
     44      -2.4387      1.00000
     45      -2.3447      1.00000
     46      -2.0612      1.00000
     47      -1.9866      1.00000
     48      -1.9719      1.00000
     49      -1.8484      1.00000
     50      -1.6950      1.00000
     51      -1.6378      1.00000
     52      -1.5874      1.00000
     53      -1.5591      1.00000
     54      -1.4584      1.00000
     55      -1.4231      1.00000
     56      -1.3961      1.00000
     57      -1.2819      1.00000
     58      -1.1551      1.00000
     59      -1.0918      1.00000
     60      -0.7543      1.00000
     61      -0.7010      1.00000
     62      -0.6446      1.00000
     63      -0.5954      1.00000
     64      -0.4361      1.00000
     65      -0.3354      1.00000
     66      -0.0406      1.00000
     67       0.0116      1.00000
     68       0.1235      0.99948
     69       0.2080      0.81334
     70       0.2984      0.04768
     71       0.6199      0.00000
     72       1.6971      0.00000
     73       2.1739      0.00000
     74       2.2363      0.00000
     75       2.2906      0.00000
     76       3.0875      0.00000
     77       3.1562      0.00000
     78       4.4034      0.00000
     79       4.6743      0.00000
     80       4.9244      0.00000
     81       5.1170      0.00000
     82       5.6584      0.00000
     83       6.3536      0.00000
     84       6.9549      0.00000
     85       7.4868      0.00000
     86       7.5324      0.00000
     87       7.5944      0.00000
     88       7.6462      0.00000
     89       7.7125      0.00000
     90       8.0458      0.00000
     91       8.1645      0.00000
     92       8.1962      0.00000
     93       8.5369      0.00000
     94       8.9163      0.00000
     95       9.1283      0.00000
     96       9.5118      0.00000
     97       9.6448      0.00000
     98       9.7723      0.00000
     99       9.8285      0.00000
    100       9.9995      0.00000
    101      10.0536      0.00000
    102      10.3532      0.00000
    103      10.5262      0.00000
    104      10.8090      0.00000
    105      11.0731      0.00000
    106      11.2949      0.00000
    107      11.5394      0.00000
    108      11.6413      0.00000
    109      11.7369      0.00000
    110      12.2329      0.00000
    111      12.5093      0.00000
    112      12.6032      0.00000
 Fermi energy:         0.2394305278

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9794      1.00000
      2     -16.2407      1.00000
      3      -8.9991      1.00000
      4      -8.1939      1.00000
      5      -7.3718      1.00000
      6      -6.8511      1.00000
      7      -6.3744      1.00000
      8      -6.3204      1.00000
      9      -6.3084      1.00000
     10      -6.2055      1.00000
     11      -6.1420      1.00000
     12      -6.1366      1.00000
     13      -6.0032      1.00000
     14      -5.7460      1.00000
     15      -5.7205      1.00000
     16      -5.6861      1.00000
     17      -5.6521      1.00000
     18      -5.4978      1.00000
     19      -5.4645      1.00000
     20      -5.3293      1.00000
     21      -4.1994      1.00000
     22      -3.9748      1.00000
     23      -3.9415      1.00000
     24      -3.7339      1.00000
     25      -3.7173      1.00000
     26      -3.6786      1.00000
     27      -3.5037      1.00000
     28      -3.3420      1.00000
     29      -3.3380      1.00000
     30      -3.1016      1.00000
     31      -3.0849      1.00000
     32      -2.9996      1.00000
     33      -2.9967      1.00000
     34      -2.9052      1.00000
     35      -2.6640      1.00000
     36      -2.6344      1.00000
     37      -2.6100      1.00000
     38      -2.4827      1.00000
     39      -2.1897      1.00000
     40      -2.0653      1.00000
     41      -1.9550      1.00000
     42      -1.4601      1.00000
     43      -1.2632      1.00000
     44      -1.2076      1.00000
     45      -1.1794      1.00000
     46      -1.1555      1.00000
     47      -1.1383      1.00000
     48      -1.1245      1.00000
     49      -0.9335      1.00000
     50      -0.8109      1.00000
     51      -0.5783      1.00000
     52      -0.5125      1.00000
     53      -0.3496      1.00000
     54      -0.1336      1.00000
     55      -0.1100      1.00000
     56      -0.0391      1.00000
     57       0.0203      1.00000
     58       0.0290      1.00000
     59       0.1036      0.99994
     60       0.1425      0.99695
     61       0.3658      0.00017
     62       0.3720      0.00009
     63       0.3822      0.00003
     64       0.4565      0.00000
     65       0.4591      0.00000
     66       0.5580      0.00000
     67       0.6043      0.00000
     68       0.6433      0.00000
     69       0.6494      0.00000
     70       0.6576      0.00000
     71       1.1760      0.00000
     72       1.2455      0.00000
     73       1.3707      0.00000
     74       1.6698      0.00000
     75       2.7783      0.00000
     76       2.9372      0.00000
     77       2.9813      0.00000
     78       3.0007      0.00000
     79       3.0121      0.00000
     80       3.0646      0.00000
     81       4.5519      0.00000
     82       5.4680      0.00000
     83       5.8599      0.00000
     84       6.0002      0.00000
     85       6.0867      0.00000
     86       6.1992      0.00000
     87       6.2668      0.00000
     88       6.3286      0.00000
     89       6.5258      0.00000
     90       6.6416      0.00000
     91       7.0380      0.00000
     92       7.1159      0.00000
     93       7.8669      0.00000
     94       8.0044      0.00000
     95       8.7218      0.00000
     96       9.3673      0.00000
     97       9.6900      0.00000
     98       9.9828      0.00000
     99      10.1137      0.00000
    100      10.5325      0.00000
    101      10.8122      0.00000
    102      10.9182      0.00000
    103      11.0481      0.00000
    104      11.2621      0.00000
    105      11.3170      0.00000
    106      11.3236      0.00000
    107      11.4009      0.00000
    108      11.7106      0.00000
    109      11.8144      0.00000
    110      11.9835      0.00000
    111      12.1814      0.00000
    112      12.2404      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9785      1.00000
      2     -16.2434      1.00000
      3      -8.2187      1.00000
      4      -7.1682      1.00000
      5      -7.1152      1.00000
      6      -6.2148      1.00000
      7      -5.8951      1.00000
      8      -5.7866      1.00000
      9      -5.6398      1.00000
     10      -5.4786      1.00000
     11      -5.3921      1.00000
     12      -5.2869      1.00000
     13      -5.2581      1.00000
     14      -5.1096      1.00000
     15      -5.0567      1.00000
     16      -4.7684      1.00000
     17      -4.7317      1.00000
     18      -4.5540      1.00000
     19      -4.4972      1.00000
     20      -4.4087      1.00000
     21      -4.3763      1.00000
     22      -4.0744      1.00000
     23      -4.0005      1.00000
     24      -3.9456      1.00000
     25      -3.9197      1.00000
     26      -3.8362      1.00000
     27      -3.7821      1.00000
     28      -3.5675      1.00000
     29      -3.4799      1.00000
     30      -3.3841      1.00000
     31      -3.2346      1.00000
     32      -3.1573      1.00000
     33      -3.1447      1.00000
     34      -3.0684      1.00000
     35      -2.9939      1.00000
     36      -2.8996      1.00000
     37      -2.8389      1.00000
     38      -2.8155      1.00000
     39      -2.7412      1.00000
     40      -2.7091      1.00000
     41      -2.6908      1.00000
     42      -2.5662      1.00000
     43      -2.4360      1.00000
     44      -2.3674      1.00000
     45      -2.2815      1.00000
     46      -2.0159      1.00000
     47      -1.8954      1.00000
     48      -1.8705      1.00000
     49      -1.8458      1.00000
     50      -1.6547      1.00000
     51      -1.6367      1.00000
     52      -1.5429      1.00000
     53      -1.4993      1.00000
     54      -1.4230      1.00000
     55      -1.3586      1.00000
     56      -1.2509      1.00000
     57      -1.2350      1.00000
     58      -1.0900      1.00000
     59      -0.9141      1.00000
     60      -0.7906      1.00000
     61      -0.6754      1.00000
     62      -0.6123      1.00000
     63      -0.5164      1.00000
     64      -0.3715      1.00000
     65      -0.2489      1.00000
     66       0.0099      1.00000
     67       0.0470      1.00000
     68       0.2021      0.85454
     69       0.3383      0.00258
     70       0.3790      0.00004
     71       0.7222      0.00000
     72       1.6770      0.00000
     73       2.2329      0.00000
     74       2.3183      0.00000
     75       2.3458      0.00000
     76       3.0843      0.00000
     77       3.1841      0.00000
     78       4.4897      0.00000
     79       4.8376      0.00000
     80       5.0162      0.00000
     81       5.0558      0.00000
     82       5.7922      0.00000
     83       6.2833      0.00000
     84       7.0525      0.00000
     85       7.4258      0.00000
     86       7.5983      0.00000
     87       7.6528      0.00000
     88       7.6592      0.00000
     89       7.7292      0.00000
     90       8.1315      0.00000
     91       8.1880      0.00000
     92       8.2130      0.00000
     93       8.3758      0.00000
     94       8.9068      0.00000
     95       9.1033      0.00000
     96       9.5947      0.00000
     97       9.6650      0.00000
     98       9.7030      0.00000
     99       9.7916      0.00000
    100      10.0106      0.00000
    101      10.1207      0.00000
    102      10.1891      0.00000
    103      10.5647      0.00000
    104      10.7803      0.00000
    105      10.9601      0.00000
    106      11.1878      0.00000
    107      11.6387      0.00000
    108      11.6816      0.00000
    109      11.9190      0.00000
    110      12.2607      0.00000
    111      12.4989      0.00000
    112      12.6346      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9779      1.00000
      2     -16.2497      1.00000
      3      -8.1964      1.00000
      4      -7.1554      1.00000
      5      -7.1137      1.00000
      6      -6.1656      1.00000
      7      -5.8975      1.00000
      8      -5.8400      1.00000
      9      -5.5528      1.00000
     10      -5.4523      1.00000
     11      -5.3788      1.00000
     12      -5.2925      1.00000
     13      -5.2811      1.00000
     14      -5.1237      1.00000
     15      -5.0752      1.00000
     16      -4.7651      1.00000
     17      -4.7270      1.00000
     18      -4.5424      1.00000
     19      -4.4951      1.00000
     20      -4.4137      1.00000
     21      -4.3852      1.00000
     22      -4.1039      1.00000
     23      -3.9861      1.00000
     24      -3.9483      1.00000
     25      -3.9181      1.00000
     26      -3.8794      1.00000
     27      -3.7802      1.00000
     28      -3.6129      1.00000
     29      -3.4851      1.00000
     30      -3.3983      1.00000
     31      -3.2634      1.00000
     32      -3.1855      1.00000
     33      -3.1500      1.00000
     34      -3.0917      1.00000
     35      -3.0018      1.00000
     36      -2.8427      1.00000
     37      -2.8137      1.00000
     38      -2.7673      1.00000
     39      -2.7428      1.00000
     40      -2.7212      1.00000
     41      -2.6933      1.00000
     42      -2.5581      1.00000
     43      -2.4626      1.00000
     44      -2.3599      1.00000
     45      -2.2660      1.00000
     46      -1.9243      1.00000
     47      -1.8809      1.00000
     48      -1.8544      1.00000
     49      -1.7957      1.00000
     50      -1.7346      1.00000
     51      -1.6029      1.00000
     52      -1.5490      1.00000
     53      -1.4915      1.00000
     54      -1.4281      1.00000
     55      -1.4106      1.00000
     56      -1.3438      1.00000
     57      -1.2386      1.00000
     58      -1.0975      1.00000
     59      -1.0559      1.00000
     60      -0.6634      1.00000
     61      -0.6230      1.00000
     62      -0.6058      1.00000
     63      -0.5554      1.00000
     64      -0.4103      1.00000
     65      -0.2300      1.00000
     66      -0.0103      1.00000
     67       0.0659      1.00000
     68       0.1764      0.96271
     69       0.3110      0.02147
     70       0.3936      0.00001
     71       0.7050      0.00000
     72       1.7086      0.00000
     73       2.2729      0.00000
     74       2.3361      0.00000
     75       2.3521      0.00000
     76       3.1344      0.00000
     77       3.1735      0.00000
     78       4.2838      0.00000
     79       4.7891      0.00000
     80       4.9504      0.00000
     81       5.1156      0.00000
     82       5.8240      0.00000
     83       6.4077      0.00000
     84       6.8657      0.00000
     85       7.4414      0.00000
     86       7.6015      0.00000
     87       7.6872      0.00000
     88       7.7177      0.00000
     89       7.7261      0.00000
     90       8.0196      0.00000
     91       8.1560      0.00000
     92       8.2247      0.00000
     93       8.5093      0.00000
     94       8.8415      0.00000
     95       9.1916      0.00000
     96       9.5587      0.00000
     97       9.6552      0.00000
     98       9.6878      0.00000
     99       9.7788      0.00000
    100       9.9978      0.00000
    101      10.0995      0.00000
    102      10.3412      0.00000
    103      10.5506      0.00000
    104      10.7946      0.00000
    105      11.0220      0.00000
    106      11.3156      0.00000
    107      11.5228      0.00000
    108      11.7968      0.00000
    109      11.9481      0.00000
    110      12.2988      0.00000
    111      12.5853      0.00000
    112      12.6702      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9783      1.00000
      2     -16.2461      1.00000
      3      -8.2117      1.00000
      4      -7.1506      1.00000
      5      -7.1208      1.00000
      6      -6.1766      1.00000
      7      -5.8844      1.00000
      8      -5.8412      1.00000
      9      -5.6164      1.00000
     10      -5.4573      1.00000
     11      -5.3726      1.00000
     12      -5.2819      1.00000
     13      -5.2579      1.00000
     14      -5.0986      1.00000
     15      -5.0627      1.00000
     16      -4.7681      1.00000
     17      -4.7301      1.00000
     18      -4.5567      1.00000
     19      -4.5052      1.00000
     20      -4.4202      1.00000
     21      -4.3755      1.00000
     22      -4.0699      1.00000
     23      -4.0069      1.00000
     24      -3.9412      1.00000
     25      -3.9289      1.00000
     26      -3.8606      1.00000
     27      -3.7903      1.00000
     28      -3.5821      1.00000
     29      -3.4872      1.00000
     30      -3.3827      1.00000
     31      -3.2577      1.00000
     32      -3.1746      1.00000
     33      -3.1426      1.00000
     34      -3.0793      1.00000
     35      -2.9937      1.00000
     36      -2.8393      1.00000
     37      -2.8289      1.00000
     38      -2.8106      1.00000
     39      -2.7443      1.00000
     40      -2.7248      1.00000
     41      -2.7018      1.00000
     42      -2.5577      1.00000
     43      -2.4478      1.00000
     44      -2.3710      1.00000
     45      -2.2702      1.00000
     46      -2.0082      1.00000
     47      -1.8925      1.00000
     48      -1.8597      1.00000
     49      -1.8149      1.00000
     50      -1.6496      1.00000
     51      -1.5941      1.00000
     52      -1.5328      1.00000
     53      -1.5242      1.00000
     54      -1.4238      1.00000
     55      -1.3701      1.00000
     56      -1.3629      1.00000
     57      -1.2320      1.00000
     58      -1.0983      1.00000
     59      -1.0357      1.00000
     60      -0.6964      1.00000
     61      -0.6401      1.00000
     62      -0.5895      1.00000
     63      -0.5369      1.00000
     64      -0.3750      1.00000
     65      -0.2747      1.00000
     66       0.0101      1.00000
     67       0.0705      1.00000
     68       0.1908      0.91535
     69       0.3267      0.00677
     70       0.3886      0.00001
     71       0.6723      0.00000
     72       1.7474      0.00000
     73       2.2161      0.00000
     74       2.3167      0.00000
     75       2.3515      0.00000
     76       3.1134      0.00000
     77       3.1872      0.00000
     78       4.4216      0.00000
     79       4.7004      0.00000
     80       4.9534      0.00000
     81       5.1442      0.00000
     82       5.6909      0.00000
     83       6.3686      0.00000
     84       6.9717      0.00000
     85       7.5005      0.00000
     86       7.5484      0.00000
     87       7.6313      0.00000
     88       7.6798      0.00000
     89       7.7493      0.00000
     90       8.0944      0.00000
     91       8.1864      0.00000
     92       8.2198      0.00000
     93       8.5613      0.00000
     94       8.9510      0.00000
     95       9.1556      0.00000
     96       9.5304      0.00000
     97       9.6703      0.00000
     98       9.8095      0.00000
     99       9.8493      0.00000
    100      10.0224      0.00000
    101      10.0710      0.00000
    102      10.3712      0.00000
    103      10.5375      0.00000
    104      10.8287      0.00000
    105      11.1155      0.00000
    106      11.3322      0.00000
    107      11.5656      0.00000
    108      11.6619      0.00000
    109      11.7547      0.00000
    110      12.2598      0.00000
    111      12.5371      0.00000
    112      12.6345      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.004  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.004  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.001  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.007  -0.042  -0.189  -0.003  -1.706  -0.005   0.028   0.011   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.621   0.076  -0.071  -0.200  -0.003  -2.684  -0.049   0.048   0.031   0.029  -0.011  -0.278  -0.006  -0.001   0.021
 -0.042   0.076   4.491   0.112  -0.029   0.030  -0.050  -2.939  -0.072   0.020   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.189  -0.071   0.112   4.563   0.005   0.026   0.048  -0.071  -2.645  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.200  -0.029   0.005   2.548   0.002   0.019   0.019  -0.003  -1.711  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.030   0.026   0.002   2.464   0.002  -0.020   0.104  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.684  -0.050   0.048   0.019   0.002   2.634   0.032  -0.033   0.100  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.049  -2.939  -0.071   0.019  -0.020   0.032   3.166   0.047  -0.013  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.011   0.048  -0.072  -2.645  -0.003   0.104  -0.033   0.047   2.607   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.031   0.020  -0.001  -1.711  -0.002   0.100  -0.013   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.021   0.142   0.026   0.058  -0.116  -0.013  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.021   0.063   0.010   0.029   0.013  -0.014  -0.035  -0.006  -0.019  -0.008  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.142   0.010   0.190   0.007   0.086  -0.095  -0.007  -0.110  -0.004  -0.058   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.029   0.007   0.088   0.007  -0.017  -0.019  -0.004  -0.051  -0.004  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.013   0.086   0.007   0.119  -0.039  -0.008  -0.053  -0.004  -0.072   0.012  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.095  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.035  -0.007  -0.019  -0.008   0.008   0.015   0.004   0.012   0.004  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.006  -0.110  -0.004  -0.053   0.057   0.004   0.058   0.002   0.034  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.019  -0.004  -0.051  -0.004   0.009   0.012   0.002   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.008  -0.058  -0.004  -0.072   0.026   0.004   0.034   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.012  -0.011  -0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.121        -0.026
    CHARGE:  cpu time      0.3970: real time      0.3970
    FORLOC:  cpu time      0.0142: real time      0.0142
    FORNL :  cpu time      1.8952: real time      1.8955
    STRESS:  cpu time      3.1795: real time      3.1808
    FORCOR:  cpu time      0.0444: real time      0.0444
    FORHAR:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0844: real time      0.0844
    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   289.56963   289.56963   289.56963
  Ewald   35318.89737 35311.38925-42100.28391   129.30586   104.59849   100.23032
  Hartree 37508.78828 37526.85239-36589.66255    77.24664    53.80329    47.75467
  E(xc)    -592.07228  -592.21959  -598.17406     0.18082     0.21609     0.21598
  Local  -75145.88972-75164.01581 76245.74024  -192.87206  -146.44869  -135.27269
  n-local    -3.42110    -2.03724    -3.81030     3.94759     1.37931     1.35594
  augment   629.32622   629.15264   672.96826    -2.50226    -1.24318    -1.52460
  Kinetic  1975.38983  1981.63796  2093.63328   -15.64293   -12.21481   -12.82198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.41178   -19.67077     9.98059    -0.33635     0.09051    -0.06236
  in kB     -56.92852   -57.68804    29.26988    -0.98642     0.26544    -0.18288
  external pressure =      -28.45 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.350E-01 0.192E+04   -.138E+00 -.423E-01 -.192E+04   0.915E-02 0.328E-02 -.120E+01   -.147E-03 -.862E-04 0.241E-03
   -.671E-01 0.822E-01 0.192E+04   0.137E+00 -.839E-01 -.192E+04   -.562E-01 0.221E-02 -.110E+01   0.149E-03 -.240E-03 0.392E-03
   0.766E-01 -.963E-01 0.192E+04   -.373E-01 0.142E+00 -.192E+04   -.180E-01 -.355E-01 -.128E+01   -.133E-03 0.243E-03 0.364E-03
   -.739E-02 0.146E-01 0.192E+04   0.345E-01 -.172E-01 -.192E+04   -.388E-01 -.208E-02 -.207E+01   0.133E-03 0.788E-04 0.553E-03
   0.492E+00 0.244E+01 0.216E+03   -.500E+00 -.273E+01 -.216E+03   0.215E-01 0.253E+00 0.101E+01   0.245E-04 0.102E-03 0.163E-03
   0.482E+00 -.897E+00 0.216E+03   -.435E+00 0.875E+00 -.216E+03   -.604E-01 0.441E-01 0.105E+01   -.260E-04 0.976E-04 0.147E-03
   -.255E+01 -.499E+00 0.214E+03   0.285E+01 0.716E+00 -.214E+03   -.264E+00 -.250E+00 0.999E+00   0.147E-04 -.903E-04 0.112E-03
   0.339E+01 -.520E+00 0.216E+03   -.361E+01 0.659E+00 -.216E+03   0.154E+00 -.118E+00 0.997E+00   -.235E-04 -.578E-04 0.405E-04
   0.157E+02 0.127E+02 -.133E+04   -.157E+02 -.126E+02 0.134E+04   -.247E-01 -.487E-01 -.108E+01   0.116E-03 -.270E-02 -.123E-02
   -.133E+02 0.440E+01 -.145E+04   0.132E+02 -.449E+01 0.145E+04   0.743E-01 0.981E-01 0.357E+00   0.372E-03 -.189E-02 -.785E-03
   -.788E+01 -.178E+02 -.145E+04   0.783E+01 0.180E+02 0.145E+04   0.579E-01 -.160E+00 0.116E+01   0.144E-03 -.146E-02 -.483E-03
   0.580E+01 -.765E+00 -.146E+04   -.576E+01 0.762E+00 0.146E+04   -.403E-01 0.101E-01 0.773E+00   0.284E-03 -.165E-02 -.419E-03
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.666E+01   0.681E-03 0.774E-03 0.462E-03
   -.705E+02 -.163E+03 -.135E+04   0.529E+02 0.204E+03 0.136E+04   0.176E+02 -.413E+02 -.156E+02   0.690E-03 0.140E-02 0.137E-02
   -.873E+02 0.261E+02 -.218E+03   0.947E+02 -.293E+02 0.218E+03   -.741E+01 0.324E+01 -.276E+00   0.894E-05 0.633E-04 0.907E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.978E+01 0.229E+02   -.142E-13 -.284E-13 0.568E-12   0.336E+02 -.977E+01 -.229E+02   0.229E-02 -.542E-02 0.103E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004602     -0.004030     -1.023807
      4.15779      0.80017      8.00000         0.013733      0.000278     -0.938681
      2.77186      3.20067      8.00000         0.021148      0.010851     -1.058326
      5.54372      3.20067      8.00000        -0.011446     -0.004575     -1.479735
      5.54372      1.60033     10.26321         0.013938     -0.042454      1.189611
      2.77186      1.60033     10.26321        -0.013235      0.022108      1.008309
      6.92965      4.00083     10.26321         0.043377     -0.033664      1.179607
      4.15779      4.00083     10.26321        -0.058455      0.020190      1.116795
      8.26895      4.79254     12.75315         0.000944      0.006880      0.001637
      5.50003      4.78724     12.66066         0.000771      0.004986      0.000685
      6.88184      2.38842     12.67724        -0.000239      0.005231     -0.000504
      4.11479      2.39101     12.66556        -0.000732      0.005038     -0.000500
      8.24873      4.70032     14.77517        -0.002964      0.005025      0.002599
      0.71619      0.91241     15.39081        -0.000471      0.003026      0.001488
      1.61467      0.50325     15.41460        -0.001766      0.001110      0.000821
 -----------------------------------------------------------------------------------
    total drift:                               -0.000814      0.000087     -0.000552


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73788951 eV

  energy  without entropy=      -84.71378248  energy(sigma->0) =      -84.72583599
 d Force = 0.3075982E-04[ 0.302E-04, 0.313E-04]  d Energy = 0.3082498E-04-0.652E-07
 d Force = 0.8470140E+00[ 0.847E+00, 0.847E+00]  d Ewald  = 0.8470140E+00-0.609E-08
 


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


    POTLOK:  cpu time      2.3163: real time      2.3170


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.181E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 252.5328
 eigenvalue spectrum of G is  7.8552374.8715374.8715


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.3231: real time      0.3240
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3007: real time      0.3020
     LOOP+:  cpu time     41.8147: real time     41.8341


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0906: real time      0.0909
    SETDIJ:  cpu time      2.1976: real time      2.1985
     EDDAV:  cpu time      1.3132: real time      1.3160
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3158: real time      0.3159
    MIXING:  cpu time      0.0776: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      3.9955: real time      3.9997

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7125596E-04  (-0.1153031E-01)
 number of electron     133.0000011 magnetization       1.1196721
 augmentation part       38.4828067 magnetization       0.5778789

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009837 electrons x Angstroem
 Tr[quadrupol]      -643.165165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.226463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59305E-02    rms(broyden)= 0.59081E-02
  rms(prec ) = 0.60514E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79608018
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.22339800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70906148
  PAW double counting   =     11454.67756832   -11150.15415280
  entropy T*S    EENTRO =        -0.02410565
  eigenvalues    EBANDS =      -484.35722320
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73781829 eV

  energy without entropy =      -84.71371264  energy(sigma->0) =      -84.72576547


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




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


    POTLOK:  cpu time      0.1221: real time      0.1222
    SETDIJ:  cpu time      2.2174: real time      2.2183
     EDDAV:  cpu time      1.2855: real time      1.2859
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2734: real time      0.2734
    MIXING:  cpu time      0.0677: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time      3.9668: real time      3.9682

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1409050E-03  (-0.1586781E-03)
 number of electron     133.0000011 magnetization       1.1197322
 augmentation part       38.4829298 magnetization       0.5779772

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009801 electrons x Angstroem
 Tr[quadrupol]      -643.165523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.225629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35147E-02    rms(broyden)= 0.35114E-02
  rms(prec ) = 0.36631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9379
  0.9379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79524702
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.22675035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70893410
  PAW double counting   =     11454.65644409   -11150.13290632
  entropy T*S    EENTRO =        -0.02410597
  eigenvalues    EBANDS =      -484.35317315
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795920 eV

  energy without entropy =      -84.71385323  energy(sigma->0) =      -84.72590621


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0994
    SETDIJ:  cpu time      2.1822: real time      2.1827
     EDDAV:  cpu time      1.3355: real time      1.3359
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2698: real time      0.2698
    MIXING:  cpu time      0.0684: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      3.9557: real time      3.9569

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.6632996E-05  (-0.4617356E-05)
 number of electron     133.0000011 magnetization       1.1197782
 augmentation part       38.4826690 magnetization       0.5780523

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010059 electrons x Angstroem
 Tr[quadrupol]      -643.166284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.231575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23024E-02    rms(broyden)= 0.23022E-02
  rms(prec ) = 0.24939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0063
  1.3106  0.7021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80119223
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.24458546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70904706
  PAW double counting   =     11454.64333838   -11150.11931742
  entropy T*S    EENTRO =        -0.02411681
  eigenvalues    EBANDS =      -484.34186193
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795256 eV

  energy without entropy =      -84.71383575  energy(sigma->0) =      -84.72589416


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1024: real time      0.1025
    SETDIJ:  cpu time      2.1828: real time      2.1833
     EDDAV:  cpu time      1.2907: real time      1.2935
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2885: real time      0.2885
    MIXING:  cpu time      0.0695: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time      3.9346: real time      3.9381

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1240799E-04  (-0.8358376E-05)
 number of electron     133.0000011 magnetization       1.1198356
 augmentation part       38.4828243 magnetization       0.5779085

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009138 electrons x Angstroem
 Tr[quadrupol]      -643.165517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.210385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30317E-02    rms(broyden)= 0.30314E-02
  rms(prec ) = 0.42404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9954
  1.8559  0.8225  0.3077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78000475
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.24731174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70949938
  PAW double counting   =     11454.60797854   -11150.08410958
  entropy T*S    EENTRO =        -0.02405969
  eigenvalues    EBANDS =      -484.31831802
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73796497 eV

  energy without entropy =      -84.71390528  energy(sigma->0) =      -84.72593513


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.1000
    SETDIJ:  cpu time      2.1984: real time      2.1995
     EDDAV:  cpu time      1.3320: real time      1.3348
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2692: real time      0.2692
    MIXING:  cpu time      0.0697: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time      3.9698: real time      3.9739

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.6732545E-05  (-0.1260790E-04)
 number of electron     133.0000011 magnetization       1.1199062
 augmentation part       38.4828944 magnetization       0.5778983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010378 electrons x Angstroem
 Tr[quadrupol]      -643.166312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.238933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23722E-02    rms(broyden)= 0.23720E-02
  rms(prec ) = 0.31540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9061
  2.1971  0.8641  0.3794  0.1840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80854870
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.23749070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70928175
  PAW double counting   =     11454.59255403   -11150.06856107
  entropy T*S    EENTRO =        -0.02414835
  eigenvalues    EBANDS =      -484.35649398
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795824 eV

  energy without entropy =      -84.71380989  energy(sigma->0) =      -84.72588406


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1022
    SETDIJ:  cpu time      2.2031: real time      2.2039
     EDDAV:  cpu time      1.2907: real time      1.2910
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2683: real time      0.2684
    MIXING:  cpu time      0.0707: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time      3.9355: real time      3.9368

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7274044E-05  (-0.2797089E-05)
 number of electron     133.0000011 magnetization       1.1199174
 augmentation part       38.4827839 magnetization       0.5782662

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009917 electrons x Angstroem
 Tr[quadrupol]      -643.166861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57956E-03    rms(broyden)= 0.57953E-03
  rms(prec ) = 0.60496E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8730
  2.3264  0.8123  0.6900  0.3543  0.1818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79791967
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.26087839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70928807
  PAW double counting   =     11454.59925358   -11150.07511075
  entropy T*S    EENTRO =        -0.02410056
  eigenvalues    EBANDS =      -484.32267397
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795097 eV

  energy without entropy =      -84.71385040  energy(sigma->0) =      -84.72590068


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0984: real time      0.0984
    SETDIJ:  cpu time      2.1825: real time      2.1837
     EDDAV:  cpu time      1.3309: real time      1.3311
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2679: real time      0.2681
    MIXING:  cpu time      0.0831: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      3.9634: real time      3.9651

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.4399772E-06  (-0.1499020E-06)
 number of electron     133.0000011 magnetization       1.1199506
 augmentation part       38.4827625 magnetization       0.5780326

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009933 electrons x Angstroem
 Tr[quadrupol]      -643.166952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32624E-03    rms(broyden)= 0.32623E-03
  rms(prec ) = 0.34797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8209
  2.3357  0.8132  0.8132  0.1838  0.4273  0.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79830260
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.26193960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70929293
  PAW double counting   =     11454.59319244   -11150.06897088
  entropy T*S    EENTRO =        -0.02411188
  eigenvalues    EBANDS =      -484.32206841
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795141 eV

  energy without entropy =      -84.71383953  energy(sigma->0) =      -84.72589547


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1117
    SETDIJ:  cpu time      2.1752: real time      2.1758
     EDDAV:  cpu time      1.0686: real time      1.0715
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2938: real time      0.2939
    MIXING:  cpu time      0.0856: real time      0.0856
    --------------------------------------------
      LOOP:  cpu time      3.7354: real time      3.7392

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1111985E-06  (-0.2311011E-07)
 number of electron     133.0000011 magnetization       1.1199799
 augmentation part       38.4827598 magnetization       0.5782032

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009956 electrons x Angstroem
 Tr[quadrupol]      -643.167110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.229212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20232E-03    rms(broyden)= 0.20231E-03
  rms(prec ) = 0.21424E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8410
  2.3364  0.9947  0.9947  0.6762  0.1836  0.3647  0.3371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79882913
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.26474578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70928128
  PAW double counting   =     11454.59334293   -11150.06911243
  entropy T*S    EENTRO =        -0.02410440
  eigenvalues    EBANDS =      -484.31979341
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795129 eV

  energy without entropy =      -84.71384689  energy(sigma->0) =      -84.72589909


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1238: real time      0.1239
    SETDIJ:  cpu time      2.1900: real time      2.1906
     EDDAV:  cpu time      1.0559: real time      1.0584
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2972: real time      0.2973
    MIXING:  cpu time      0.0891: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time      3.7566: real time      3.7599

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2398810E-06  (-0.1009988E-07)
 number of electron     133.0000011 magnetization       1.1200394
 augmentation part       38.4827787 magnetization       0.5781729

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009967 electrons x Angstroem
 Tr[quadrupol]      -643.167224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.229456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14835E-03    rms(broyden)= 0.14835E-03
  rms(prec ) = 0.15782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9123
  2.3899  1.4352  1.3331  0.7906  0.1836  0.4600  0.3980  0.3080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79907335
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.26639932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70930012
  PAW double counting   =     11454.59219295   -11150.06797892
  entropy T*S    EENTRO =        -0.02411014
  eigenvalues    EBANDS =      -484.31838095
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795153 eV

  energy without entropy =      -84.71384140  energy(sigma->0) =      -84.72589647


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.1898: real time      2.1915
     EDDAV:  cpu time      1.0919: real time      1.0922
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2827: real time      0.2827
    MIXING:  cpu time      0.0884: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time      3.7643: real time      3.7665

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2426968E-06  (-0.1318091E-07)
 number of electron     133.0000011 magnetization       1.1200648
 augmentation part       38.4827762 magnetization       0.5782341

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010006 electrons x Angstroem
 Tr[quadrupol]      -643.167515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95968E-04    rms(broyden)= 0.95965E-04
  rms(prec ) = 0.12135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9130
  2.5201  1.8995  1.0686  0.8710  0.6068  0.1837  0.3966  0.3706  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79997960
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.27124765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70931437
  PAW double counting   =     11454.59326561   -11150.06904286
  entropy T*S    EENTRO =        -0.02410805
  eigenvalues    EBANDS =      -484.31446419
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795178 eV

  energy without entropy =      -84.71384373  energy(sigma->0) =      -84.72589775


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.1478: real time      2.1487
     EDDAV:  cpu time      1.0428: real time      1.0431
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2638: real time      0.2638
    MIXING:  cpu time      0.0897: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time      3.6551: real time      3.6565

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1256922E-06  (-0.3545199E-08)
 number of electron     133.0000011 magnetization       1.1200803
 augmentation part       38.4827699 magnetization       0.5782325

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010014 electrons x Angstroem
 Tr[quadrupol]      -643.167657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43084E-04    rms(broyden)= 0.43081E-04
  rms(prec ) = 0.61838E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8835
  2.5483  1.8605  0.9857  0.9857  0.6798  0.5316  0.1837  0.4147  0.3450  0.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80016717
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.27372967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70931372
  PAW double counting   =     11454.59373514   -11150.06949948
  entropy T*S    EENTRO =        -0.02410836
  eigenvalues    EBANDS =      -484.31218180
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795190 eV

  energy without entropy =      -84.71384354  energy(sigma->0) =      -84.72589772


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1099
    SETDIJ:  cpu time      2.1266: real time      2.1270
     EDDAV:  cpu time      1.0302: real time      1.0305
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2672: real time      3.2680

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.6266782E-07  (-0.6264689E-09)
 number of electron     133.0000011 magnetization       1.1200803
 augmentation part       38.4827699 magnetization       0.5782325

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010016 electrons x Angstroem
 Tr[quadrupol]      -643.167727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230593 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80020966
  Ewald energy   TEWEN  =     28528.26239203
  -Hartree energ DENC   =    -38444.27497502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70932092
  PAW double counting   =     11454.59386891   -11150.06963481
  entropy T*S    EENTRO =        -0.02410782
  eigenvalues    EBANDS =      -484.31098519
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795196 eV

  energy without entropy =      -84.71384415  energy(sigma->0) =      -84.72589806


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




 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 -73.5495       2 -73.5682       3 -73.5693       4 -73.5808       5 -73.9417
       6 -73.7797       7 -73.9303       8 -73.9443       9 -74.4359      10 -73.4730
      11 -73.5019      12 -73.4433      13 -76.5446      14 -76.9610      15 -39.8243
 
 
 
 E-fermi :   0.2398     XC(G=0):  -5.8508     alpha+bet : -5.8265

 val. band max:        0.2181588526   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2398271181   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216682655
 Fermi energy:         0.2398196029

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9860      1.00000
      2     -16.2517      1.00000
      3      -9.0138      1.00000
      4      -8.1992      1.00000
      5      -7.3786      1.00000
      6      -6.8960      1.00000
      7      -6.4417      1.00000
      8      -6.4018      1.00000
      9      -6.3946      1.00000
     10      -6.2358      1.00000
     11      -6.1734      1.00000
     12      -6.1690      1.00000
     13      -6.0245      1.00000
     14      -5.7665      1.00000
     15      -5.7388      1.00000
     16      -5.7172      1.00000
     17      -5.6708      1.00000
     18      -5.5541      1.00000
     19      -5.5194      1.00000
     20      -5.3643      1.00000
     21      -4.2163      1.00000
     22      -3.9970      1.00000
     23      -3.9635      1.00000
     24      -3.7960      1.00000
     25      -3.7777      1.00000
     26      -3.7440      1.00000
     27      -3.5892      1.00000
     28      -3.4589      1.00000
     29      -3.4568      1.00000
     30      -3.1477      1.00000
     31      -3.1361      1.00000
     32      -3.0293      1.00000
     33      -3.0246      1.00000
     34      -2.9462      1.00000
     35      -2.7265      1.00000
     36      -2.7033      1.00000
     37      -2.6618      1.00000
     38      -2.5126      1.00000
     39      -2.2181      1.00000
     40      -2.0897      1.00000
     41      -1.9832      1.00000
     42      -1.4942      1.00000
     43      -1.3392      1.00000
     44      -1.2517      1.00000
     45      -1.2456      1.00000
     46      -1.2063      1.00000
     47      -1.1972      1.00000
     48      -1.1689      1.00000
     49      -1.0065      1.00000
     50      -0.8499      1.00000
     51      -0.6113      1.00000
     52      -0.5374      1.00000
     53      -0.3876      1.00000
     54      -0.2015      1.00000
     55      -0.1741      1.00000
     56      -0.0906      1.00000
     57      -0.0275      1.00000
     58      -0.0192      1.00000
     59       0.0430      1.00000
     60       0.0776      1.00000
     61       0.2182      0.72995
     62       0.2398      0.49992
     63       0.2498      0.38931
     64       0.4161      0.00000
     65       0.4248      0.00000
     66       0.5066      0.00000
     67       0.5648      0.00000
     68       0.5670      0.00000
     69       0.5699      0.00000
     70       0.6314      0.00000
     71       1.1604      0.00000
     72       1.2396      0.00000
     73       1.3624      0.00000
     74       1.6545      0.00000
     75       2.7431      0.00000
     76       2.8884      0.00000
     77       2.9374      0.00000
     78       2.9697      0.00000
     79       2.9762      0.00000
     80       3.0145      0.00000
     81       4.5439      0.00000
     82       5.4502      0.00000
     83       5.8469      0.00000
     84       5.9797      0.00000
     85       6.0573      0.00000
     86       6.1409      0.00000
     87       6.2306      0.00000
     88       6.3025      0.00000
     89       6.4778      0.00000
     90       6.5930      0.00000
     91       6.9896      0.00000
     92       7.0661      0.00000
     93       7.8315      0.00000
     94       7.9766      0.00000
     95       8.6826      0.00000
     96       9.3543      0.00000
     97       9.6763      0.00000
     98       9.9694      0.00000
     99      10.0949      0.00000
    100      10.5209      0.00000
    101      10.7881      0.00000
    102      10.9003      0.00000
    103      11.0329      0.00000
    104      11.2432      0.00000
    105      11.3069      0.00000
    106      11.3156      0.00000
    107      11.3797      0.00000
    108      11.6928      0.00000
    109      11.7987      0.00000
    110      11.9634      0.00000
    111      12.1589      0.00000
    112      12.2106      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9851      1.00000
      2     -16.2545      1.00000
      3      -8.2234      1.00000
      4      -7.1875      1.00000
      5      -7.1366      1.00000
      6      -6.2253      1.00000
      7      -5.9134      1.00000
      8      -5.8074      1.00000
      9      -5.6636      1.00000
     10      -5.5306      1.00000
     11      -5.4460      1.00000
     12      -5.3310      1.00000
     13      -5.2951      1.00000
     14      -5.1552      1.00000
     15      -5.0997      1.00000
     16      -4.8533      1.00000
     17      -4.8299      1.00000
     18      -4.6115      1.00000
     19      -4.5389      1.00000
     20      -4.4411      1.00000
     21      -4.4130      1.00000
     22      -4.1047      1.00000
     23      -4.0711      1.00000
     24      -4.0085      1.00000
     25      -3.9718      1.00000
     26      -3.8920      1.00000
     27      -3.8449      1.00000
     28      -3.6116      1.00000
     29      -3.5327      1.00000
     30      -3.4130      1.00000
     31      -3.2712      1.00000
     32      -3.2055      1.00000
     33      -3.1705      1.00000
     34      -3.1120      1.00000
     35      -3.0196      1.00000
     36      -2.9390      1.00000
     37      -2.8789      1.00000
     38      -2.8460      1.00000
     39      -2.7781      1.00000
     40      -2.7451      1.00000
     41      -2.7186      1.00000
     42      -2.6135      1.00000
     43      -2.4805      1.00000
     44      -2.4351      1.00000
     45      -2.3594      1.00000
     46      -2.0658      1.00000
     47      -1.9878      1.00000
     48      -1.9754      1.00000
     49      -1.8916      1.00000
     50      -1.7009      1.00000
     51      -1.6701      1.00000
     52      -1.5697      1.00000
     53      -1.5607      1.00000
     54      -1.4579      1.00000
     55      -1.4121      1.00000
     56      -1.2937      1.00000
     57      -1.2746      1.00000
     58      -1.1477      1.00000
     59      -0.9763      1.00000
     60      -0.8381      1.00000
     61      -0.7349      1.00000
     62      -0.6591      1.00000
     63      -0.5988      1.00000
     64      -0.4238      1.00000
     65      -0.3052      1.00000
     66      -0.0426      1.00000
     67      -0.0107      1.00000
     68       0.1326      0.99879
     69       0.2175      0.73650
     70       0.2885      0.08438
     71       0.6746      0.00000
     72       1.6277      0.00000
     73       2.1806      0.00000
     74       2.2465      0.00000
     75       2.2845      0.00000
     76       3.0632      0.00000
     77       3.1483      0.00000
     78       4.4693      0.00000
     79       4.8158      0.00000
     80       4.9816      0.00000
     81       5.0273      0.00000
     82       5.7620      0.00000
     83       6.2719      0.00000
     84       7.0288      0.00000
     85       7.4098      0.00000
     86       7.5620      0.00000
     87       7.6235      0.00000
     88       7.6370      0.00000
     89       7.6978      0.00000
     90       8.0996      0.00000
     91       8.1572      0.00000
     92       8.1740      0.00000
     93       8.3480      0.00000
     94       8.8738      0.00000
     95       9.0814      0.00000
     96       9.5767      0.00000
     97       9.6320      0.00000
     98       9.6758      0.00000
     99       9.7658      0.00000
    100       9.9917      0.00000
    101      10.0976      0.00000
    102      10.1678      0.00000
    103      10.5519      0.00000
    104      10.7594      0.00000
    105      10.9101      0.00000
    106      11.1397      0.00000
    107      11.6219      0.00000
    108      11.6577      0.00000
    109      11.8941      0.00000
    110      12.2326      0.00000
    111      12.4708      0.00000
    112      12.6070      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9844      1.00000
      2     -16.2607      1.00000
      3      -8.2013      1.00000
      4      -7.1739      1.00000
      5      -7.1347      1.00000
      6      -6.1765      1.00000
      7      -5.9172      1.00000
      8      -5.8568      1.00000
      9      -5.5806      1.00000
     10      -5.4939      1.00000
     11      -5.4380      1.00000
     12      -5.3271      1.00000
     13      -5.3254      1.00000
     14      -5.1655      1.00000
     15      -5.1200      1.00000
     16      -4.8517      1.00000
     17      -4.8310      1.00000
     18      -4.5956      1.00000
     19      -4.5402      1.00000
     20      -4.4490      1.00000
     21      -4.4227      1.00000
     22      -4.1293      1.00000
     23      -4.0498      1.00000
     24      -4.0174      1.00000
     25      -3.9617      1.00000
     26      -3.9402      1.00000
     27      -3.8465      1.00000
     28      -3.6558      1.00000
     29      -3.5310      1.00000
     30      -3.4438      1.00000
     31      -3.2877      1.00000
     32      -3.2182      1.00000
     33      -3.1997      1.00000
     34      -3.1435      1.00000
     35      -3.0301      1.00000
     36      -2.8845      1.00000
     37      -2.8488      1.00000
     38      -2.8016      1.00000
     39      -2.7759      1.00000
     40      -2.7517      1.00000
     41      -2.7275      1.00000
     42      -2.6003      1.00000
     43      -2.5044      1.00000
     44      -2.4254      1.00000
     45      -2.3406      1.00000
     46      -2.0076      1.00000
     47      -1.9875      1.00000
     48      -1.9315      1.00000
     49      -1.8265      1.00000
     50      -1.7728      1.00000
     51      -1.6555      1.00000
     52      -1.5713      1.00000
     53      -1.5506      1.00000
     54      -1.4669      1.00000
     55      -1.4447      1.00000
     56      -1.3930      1.00000
     57      -1.2869      1.00000
     58      -1.1523      1.00000
     59      -1.1132      1.00000
     60      -0.7196      1.00000
     61      -0.7067      1.00000
     62      -0.6552      1.00000
     63      -0.6029      1.00000
     64      -0.4661      1.00000
     65      -0.2896      1.00000
     66      -0.0568      1.00000
     67       0.0041      1.00000
     68       0.1102      0.99988
     69       0.1906      0.91791
     70       0.3096      0.02413
     71       0.6455      0.00000
     72       1.6591      0.00000
     73       2.2186      0.00000
     74       2.2681      0.00000
     75       2.2952      0.00000
     76       3.1058      0.00000
     77       3.1463      0.00000
     78       4.2695      0.00000
     79       4.7636      0.00000
     80       4.9151      0.00000
     81       5.0849      0.00000
     82       5.7976      0.00000
     83       6.3937      0.00000
     84       6.8479      0.00000
     85       7.4261      0.00000
     86       7.5853      0.00000
     87       7.6473      0.00000
     88       7.6787      0.00000
     89       7.6928      0.00000
     90       7.9664      0.00000
     91       8.1333      0.00000
     92       8.2029      0.00000
     93       8.4820      0.00000
     94       8.8094      0.00000
     95       9.1636      0.00000
     96       9.5309      0.00000
     97       9.6193      0.00000
     98       9.6694      0.00000
     99       9.7541      0.00000
    100       9.9756      0.00000
    101      10.0771      0.00000
    102      10.3215      0.00000
    103      10.5358      0.00000
    104      10.7750      0.00000
    105      10.9811      0.00000
    106      11.2664      0.00000
    107      11.4912      0.00000
    108      11.7799      0.00000
    109      11.9279      0.00000
    110      12.2705      0.00000
    111      12.5515      0.00000
    112      12.6445      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9848      1.00000
      2     -16.2571      1.00000
      3      -8.2164      1.00000
      4      -7.1703      1.00000
      5      -7.1415      1.00000
      6      -6.1875      1.00000
      7      -5.8999      1.00000
      8      -5.8661      1.00000
      9      -5.6387      1.00000
     10      -5.5110      1.00000
     11      -5.4229      1.00000
     12      -5.3265      1.00000
     13      -5.2938      1.00000
     14      -5.1427      1.00000
     15      -5.1046      1.00000
     16      -4.8527      1.00000
     17      -4.8292      1.00000
     18      -4.6151      1.00000
     19      -4.5458      1.00000
     20      -4.4533      1.00000
     21      -4.4126      1.00000
     22      -4.0991      1.00000
     23      -4.0760      1.00000
     24      -4.0130      1.00000
     25      -3.9691      1.00000
     26      -3.9187      1.00000
     27      -3.8558      1.00000
     28      -3.6230      1.00000
     29      -3.5394      1.00000
     30      -3.4265      1.00000
     31      -3.2857      1.00000
     32      -3.2094      1.00000
     33      -3.1849      1.00000
     34      -3.1319      1.00000
     35      -3.0203      1.00000
     36      -2.8805      1.00000
     37      -2.8622      1.00000
     38      -2.8408      1.00000
     39      -2.7805      1.00000
     40      -2.7594      1.00000
     41      -2.7340      1.00000
     42      -2.6026      1.00000
     43      -2.4914      1.00000
     44      -2.4378      1.00000
     45      -2.3439      1.00000
     46      -2.0603      1.00000
     47      -1.9863      1.00000
     48      -1.9716      1.00000
     49      -1.8483      1.00000
     50      -1.6948      1.00000
     51      -1.6376      1.00000
     52      -1.5868      1.00000
     53      -1.5591      1.00000
     54      -1.4581      1.00000
     55      -1.4226      1.00000
     56      -1.3954      1.00000
     57      -1.2816      1.00000
     58      -1.1546      1.00000
     59      -1.0916      1.00000
     60      -0.7536      1.00000
     61      -0.7005      1.00000
     62      -0.6440      1.00000
     63      -0.5954      1.00000
     64      -0.4355      1.00000
     65      -0.3348      1.00000
     66      -0.0406      1.00000
     67       0.0116      1.00000
     68       0.1234      0.99950
     69       0.2082      0.81437
     70       0.2994      0.04588
     71       0.6211      0.00000
     72       1.6978      0.00000
     73       2.1744      0.00000
     74       2.2369      0.00000
     75       2.2910      0.00000
     76       3.0878      0.00000
     77       3.1565      0.00000
     78       4.4044      0.00000
     79       4.6754      0.00000
     80       4.9248      0.00000
     81       5.1173      0.00000
     82       5.6582      0.00000
     83       6.3521      0.00000
     84       6.9525      0.00000
     85       7.4859      0.00000
     86       7.5324      0.00000
     87       7.5956      0.00000
     88       7.6463      0.00000
     89       7.7085      0.00000
     90       8.0410      0.00000
     91       8.1644      0.00000
     92       8.1959      0.00000
     93       8.5362      0.00000
     94       8.9149      0.00000
     95       9.1272      0.00000
     96       9.5100      0.00000
     97       9.6419      0.00000
     98       9.7691      0.00000
     99       9.8263      0.00000
    100       9.9976      0.00000
    101      10.0511      0.00000
    102      10.3488      0.00000
    103      10.5258      0.00000
    104      10.8090      0.00000
    105      11.0675      0.00000
    106      11.2898      0.00000
    107      11.5382      0.00000
    108      11.6415      0.00000
    109      11.7363      0.00000
    110      12.2311      0.00000
    111      12.5080      0.00000
    112      12.5998      0.00000
 Fermi energy:         0.2398196029

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9791      1.00000
      2     -16.2403      1.00000
      3      -8.9986      1.00000
      4      -8.1932      1.00000
      5      -7.3713      1.00000
      6      -6.8507      1.00000
      7      -6.3741      1.00000
      8      -6.3199      1.00000
      9      -6.3079      1.00000
     10      -6.2052      1.00000
     11      -6.1415      1.00000
     12      -6.1361      1.00000
     13      -6.0030      1.00000
     14      -5.7453      1.00000
     15      -5.7201      1.00000
     16      -5.6854      1.00000
     17      -5.6516      1.00000
     18      -5.4973      1.00000
     19      -5.4642      1.00000
     20      -5.3288      1.00000
     21      -4.1988      1.00000
     22      -3.9742      1.00000
     23      -3.9412      1.00000
     24      -3.7332      1.00000
     25      -3.7168      1.00000
     26      -3.6786      1.00000
     27      -3.5032      1.00000
     28      -3.3415      1.00000
     29      -3.3376      1.00000
     30      -3.1011      1.00000
     31      -3.0845      1.00000
     32      -2.9991      1.00000
     33      -2.9963      1.00000
     34      -2.9049      1.00000
     35      -2.6634      1.00000
     36      -2.6340      1.00000
     37      -2.6095      1.00000
     38      -2.4819      1.00000
     39      -2.1892      1.00000
     40      -2.0649      1.00000
     41      -1.9546      1.00000
     42      -1.4594      1.00000
     43      -1.2627      1.00000
     44      -1.2069      1.00000
     45      -1.1790      1.00000
     46      -1.1554      1.00000
     47      -1.1380      1.00000
     48      -1.1242      1.00000
     49      -0.9329      1.00000
     50      -0.8107      1.00000
     51      -0.5780      1.00000
     52      -0.5121      1.00000
     53      -0.3493      1.00000
     54      -0.1331      1.00000
     55      -0.1097      1.00000
     56      -0.0387      1.00000
     57       0.0210      1.00000
     58       0.0291      1.00000
     59       0.1041      0.99994
     60       0.1428      0.99697
     61       0.3663      0.00017
     62       0.3725      0.00009
     63       0.3826      0.00003
     64       0.4570      0.00000
     65       0.4594      0.00000
     66       0.5580      0.00000
     67       0.6047      0.00000
     68       0.6437      0.00000
     69       0.6498      0.00000
     70       0.6580      0.00000
     71       1.1765      0.00000
     72       1.2460      0.00000
     73       1.3710      0.00000
     74       1.6700      0.00000
     75       2.7791      0.00000
     76       2.9360      0.00000
     77       2.9832      0.00000
     78       3.0015      0.00000
     79       3.0119      0.00000
     80       3.0650      0.00000
     81       4.5514      0.00000
     82       5.4693      0.00000
     83       5.8623      0.00000
     84       6.0010      0.00000
     85       6.0866      0.00000
     86       6.1996      0.00000
     87       6.2677      0.00000
     88       6.3289      0.00000
     89       6.5303      0.00000
     90       6.6419      0.00000
     91       7.0405      0.00000
     92       7.1154      0.00000
     93       7.8695      0.00000
     94       8.0068      0.00000
     95       8.7240      0.00000
     96       9.3688      0.00000
     97       9.6888      0.00000
     98       9.9838      0.00000
     99      10.1138      0.00000
    100      10.5324      0.00000
    101      10.8129      0.00000
    102      10.9198      0.00000
    103      11.0470      0.00000
    104      11.2629      0.00000
    105      11.3177      0.00000
    106      11.3240      0.00000
    107      11.4026      0.00000
    108      11.7105      0.00000
    109      11.8154      0.00000
    110      11.9843      0.00000
    111      12.1835      0.00000
    112      12.2433      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9782      1.00000
      2     -16.2430      1.00000
      3      -8.2180      1.00000
      4      -7.1678      1.00000
      5      -7.1148      1.00000
      6      -6.2147      1.00000
      7      -5.8945      1.00000
      8      -5.7862      1.00000
      9      -5.6392      1.00000
     10      -5.4783      1.00000
     11      -5.3918      1.00000
     12      -5.2865      1.00000
     13      -5.2577      1.00000
     14      -5.1091      1.00000
     15      -5.0563      1.00000
     16      -4.7681      1.00000
     17      -4.7314      1.00000
     18      -4.5534      1.00000
     19      -4.4966      1.00000
     20      -4.4082      1.00000
     21      -4.3756      1.00000
     22      -4.0741      1.00000
     23      -4.0002      1.00000
     24      -3.9451      1.00000
     25      -3.9193      1.00000
     26      -3.8356      1.00000
     27      -3.7813      1.00000
     28      -3.5664      1.00000
     29      -3.4790      1.00000
     30      -3.3836      1.00000
     31      -3.2337      1.00000
     32      -3.1571      1.00000
     33      -3.1439      1.00000
     34      -3.0679      1.00000
     35      -2.9935      1.00000
     36      -2.8993      1.00000
     37      -2.8384      1.00000
     38      -2.8150      1.00000
     39      -2.7410      1.00000
     40      -2.7087      1.00000
     41      -2.6904      1.00000
     42      -2.5657      1.00000
     43      -2.4350      1.00000
     44      -2.3673      1.00000
     45      -2.2815      1.00000
     46      -2.0159      1.00000
     47      -1.8950      1.00000
     48      -1.8698      1.00000
     49      -1.8450      1.00000
     50      -1.6543      1.00000
     51      -1.6364      1.00000
     52      -1.5422      1.00000
     53      -1.4991      1.00000
     54      -1.4226      1.00000
     55      -1.3581      1.00000
     56      -1.2507      1.00000
     57      -1.2346      1.00000
     58      -1.0895      1.00000
     59      -0.9139      1.00000
     60      -0.7901      1.00000
     61      -0.6748      1.00000
     62      -0.6121      1.00000
     63      -0.5163      1.00000
     64      -0.3712      1.00000
     65      -0.2488      1.00000
     66       0.0106      1.00000
     67       0.0477      1.00000
     68       0.2029      0.85193
     69       0.3388      0.00255
     70       0.3791      0.00004
     71       0.7219      0.00000
     72       1.6771      0.00000
     73       2.2332      0.00000
     74       2.3186      0.00000
     75       2.3460      0.00000
     76       3.0847      0.00000
     77       3.1845      0.00000
     78       4.4897      0.00000
     79       4.8377      0.00000
     80       5.0163      0.00000
     81       5.0562      0.00000
     82       5.7921      0.00000
     83       6.2827      0.00000
     84       7.0544      0.00000
     85       7.4279      0.00000
     86       7.5977      0.00000
     87       7.6541      0.00000
     88       7.6592      0.00000
     89       7.7311      0.00000
     90       8.1348      0.00000
     91       8.1897      0.00000
     92       8.2199      0.00000
     93       8.3779      0.00000
     94       8.9078      0.00000
     95       9.1050      0.00000
     96       9.5958      0.00000
     97       9.6671      0.00000
     98       9.7065      0.00000
     99       9.7939      0.00000
    100      10.0123      0.00000
    101      10.1237      0.00000
    102      10.1911      0.00000
    103      10.5651      0.00000
    104      10.7822      0.00000
    105      10.9652      0.00000
    106      11.1937      0.00000
    107      11.6395      0.00000
    108      11.6848      0.00000
    109      11.9227      0.00000
    110      12.2630      0.00000
    111      12.4999      0.00000
    112      12.6372      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9776      1.00000
      2     -16.2493      1.00000
      3      -8.1958      1.00000
      4      -7.1550      1.00000
      5      -7.1132      1.00000
      6      -6.1655      1.00000
      7      -5.8969      1.00000
      8      -5.8396      1.00000
      9      -5.5520      1.00000
     10      -5.4521      1.00000
     11      -5.3785      1.00000
     12      -5.2922      1.00000
     13      -5.2806      1.00000
     14      -5.1231      1.00000
     15      -5.0748      1.00000
     16      -4.7647      1.00000
     17      -4.7266      1.00000
     18      -4.5418      1.00000
     19      -4.4945      1.00000
     20      -4.4132      1.00000
     21      -4.3846      1.00000
     22      -4.1034      1.00000
     23      -3.9856      1.00000
     24      -3.9479      1.00000
     25      -3.9176      1.00000
     26      -3.8789      1.00000
     27      -3.7795      1.00000
     28      -3.6125      1.00000
     29      -3.4844      1.00000
     30      -3.3977      1.00000
     31      -3.2629      1.00000
     32      -3.1849      1.00000
     33      -3.1496      1.00000
     34      -3.0912      1.00000
     35      -3.0012      1.00000
     36      -2.8422      1.00000
     37      -2.8134      1.00000
     38      -2.7667      1.00000
     39      -2.7422      1.00000
     40      -2.7210      1.00000
     41      -2.6929      1.00000
     42      -2.5578      1.00000
     43      -2.4620      1.00000
     44      -2.3597      1.00000
     45      -2.2655      1.00000
     46      -1.9241      1.00000
     47      -1.8805      1.00000
     48      -1.8541      1.00000
     49      -1.7950      1.00000
     50      -1.7340      1.00000
     51      -1.6024      1.00000
     52      -1.5485      1.00000
     53      -1.4909      1.00000
     54      -1.4277      1.00000
     55      -1.4102      1.00000
     56      -1.3436      1.00000
     57      -1.2382      1.00000
     58      -1.0970      1.00000
     59      -1.0556      1.00000
     60      -0.6631      1.00000
     61      -0.6227      1.00000
     62      -0.6053      1.00000
     63      -0.5549      1.00000
     64      -0.4103      1.00000
     65      -0.2297      1.00000
     66      -0.0097      1.00000
     67       0.0664      1.00000
     68       0.1770      0.96216
     69       0.3115      0.02128
     70       0.3937      0.00001
     71       0.7048      0.00000
     72       1.7089      0.00000
     73       2.2732      0.00000
     74       2.3362      0.00000
     75       2.3526      0.00000
     76       3.1349      0.00000
     77       3.1738      0.00000
     78       4.2840      0.00000
     79       4.7894      0.00000
     80       4.9507      0.00000
     81       5.1155      0.00000
     82       5.8239      0.00000
     83       6.4072      0.00000
     84       6.8662      0.00000
     85       7.4433      0.00000
     86       7.6027      0.00000
     87       7.6876      0.00000
     88       7.7199      0.00000
     89       7.7272      0.00000
     90       8.0265      0.00000
     91       8.1573      0.00000
     92       8.2256      0.00000
     93       8.5106      0.00000
     94       8.8431      0.00000
     95       9.1949      0.00000
     96       9.5617      0.00000
     97       9.6581      0.00000
     98       9.6891      0.00000
     99       9.7813      0.00000
    100      10.0000      0.00000
    101      10.1009      0.00000
    102      10.3433      0.00000
    103      10.5510      0.00000
    104      10.7961      0.00000
    105      11.0269      0.00000
    106      11.3236      0.00000
    107      11.5273      0.00000
    108      11.7986      0.00000
    109      11.9491      0.00000
    110      12.3005      0.00000
    111      12.5883      0.00000
    112      12.6726      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9780      1.00000
      2     -16.2457      1.00000
      3      -8.2110      1.00000
      4      -7.1501      1.00000
      5      -7.1204      1.00000
      6      -6.1767      1.00000
      7      -5.8836      1.00000
      8      -5.8408      1.00000
      9      -5.6154      1.00000
     10      -5.4565      1.00000
     11      -5.3718      1.00000
     12      -5.2815      1.00000
     13      -5.2574      1.00000
     14      -5.0980      1.00000
     15      -5.0620      1.00000
     16      -4.7676      1.00000
     17      -4.7295      1.00000
     18      -4.5565      1.00000
     19      -4.5051      1.00000
     20      -4.4196      1.00000
     21      -4.3754      1.00000
     22      -4.0694      1.00000
     23      -4.0062      1.00000
     24      -3.9406      1.00000
     25      -3.9284      1.00000
     26      -3.8605      1.00000
     27      -3.7903      1.00000
     28      -3.5822      1.00000
     29      -3.4873      1.00000
     30      -3.3823      1.00000
     31      -3.2572      1.00000
     32      -3.1747      1.00000
     33      -3.1424      1.00000
     34      -3.0792      1.00000
     35      -2.9935      1.00000
     36      -2.8391      1.00000
     37      -2.8280      1.00000
     38      -2.8103      1.00000
     39      -2.7435      1.00000
     40      -2.7245      1.00000
     41      -2.7012      1.00000
     42      -2.5575      1.00000
     43      -2.4481      1.00000
     44      -2.3700      1.00000
     45      -2.2694      1.00000
     46      -2.0072      1.00000
     47      -1.8920      1.00000
     48      -1.8593      1.00000
     49      -1.8148      1.00000
     50      -1.6493      1.00000
     51      -1.5938      1.00000
     52      -1.5327      1.00000
     53      -1.5234      1.00000
     54      -1.4235      1.00000
     55      -1.3692      1.00000
     56      -1.3625      1.00000
     57      -1.2316      1.00000
     58      -1.0978      1.00000
     59      -1.0355      1.00000
     60      -0.6956      1.00000
     61      -0.6395      1.00000
     62      -0.5890      1.00000
     63      -0.5367      1.00000
     64      -0.3743      1.00000
     65      -0.2741      1.00000
     66       0.0100      1.00000
     67       0.0705      1.00000
     68       0.1907      0.91746
     69       0.3270      0.00684
     70       0.3895      0.00001
     71       0.6736      0.00000
     72       1.7481      0.00000
     73       2.2166      0.00000
     74       2.3172      0.00000
     75       2.3518      0.00000
     76       3.1137      0.00000
     77       3.1875      0.00000
     78       4.4226      0.00000
     79       4.7015      0.00000
     80       4.9539      0.00000
     81       5.1444      0.00000
     82       5.6907      0.00000
     83       6.3680      0.00000
     84       6.9726      0.00000
     85       7.5013      0.00000
     86       7.5504      0.00000
     87       7.6335      0.00000
     88       7.6823      0.00000
     89       7.7534      0.00000
     90       8.1007      0.00000
     91       8.1870      0.00000
     92       8.2196      0.00000
     93       8.5609      0.00000
     94       8.9521      0.00000
     95       9.1601      0.00000
     96       9.5299      0.00000
     97       9.6703      0.00000
     98       9.8128      0.00000
     99       9.8503      0.00000
    100      10.0227      0.00000
    101      10.0722      0.00000
    102      10.3722      0.00000
    103      10.5378      0.00000
    104      10.8309      0.00000
    105      11.1211      0.00000
    106      11.3367      0.00000
    107      11.5703      0.00000
    108      11.6648      0.00000
    109      11.7562      0.00000
    110      12.2608      0.00000
    111      12.5393      0.00000
    112      12.6376      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.002  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.007  -0.042  -0.189  -0.003  -1.706  -0.005   0.028   0.011   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.620   0.076  -0.071  -0.200  -0.003  -2.684  -0.049   0.048   0.031   0.029  -0.011  -0.278  -0.006  -0.001   0.021
 -0.042   0.076   4.490   0.112  -0.029   0.030  -0.050  -2.938  -0.073   0.020   1.052  -0.176  -0.003  -0.376  -0.003   0.000
 -0.189  -0.071   0.112   4.564   0.005   0.025   0.048  -0.071  -2.646  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.200  -0.029   0.005   2.547   0.002   0.020   0.019  -0.003  -1.711  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.030   0.025   0.002   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.684  -0.050   0.048   0.020   0.002   2.634   0.033  -0.033   0.100  -0.016   0.004   0.266   0.003   0.001  -0.019
  0.028  -0.049  -2.938  -0.071   0.019  -0.020   0.033   3.166   0.047  -0.013  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.011   0.048  -0.073  -2.646  -0.003   0.105  -0.033   0.047   2.608   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.031   0.020  -0.001  -1.711  -0.002   0.100  -0.013   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.003  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.021   0.142   0.025   0.058  -0.116  -0.013  -0.087  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.021   0.064   0.011   0.030   0.013  -0.014  -0.035  -0.007  -0.019  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.142   0.011   0.190   0.007   0.087  -0.095  -0.007  -0.110  -0.004  -0.058   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.030   0.007   0.087   0.007  -0.017  -0.019  -0.004  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.013   0.087   0.007   0.119  -0.039  -0.008  -0.053  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.095  -0.017  -0.039   0.067   0.008   0.057   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.035  -0.007  -0.019  -0.008   0.008   0.015   0.004   0.012   0.004  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.087  -0.007  -0.110  -0.004  -0.053   0.057   0.004   0.058   0.002   0.035  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.019  -0.004  -0.050  -0.004   0.009   0.012   0.002   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.009  -0.058  -0.005  -0.072   0.026   0.004   0.035   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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        -0.028
    CHARGE:  cpu time      0.3696: real time      0.3696
    FORLOC:  cpu time      0.0139: real time      0.0139
    FORNL :  cpu time      1.8728: real time      1.8731
    STRESS:  cpu time      3.1466: real time      3.1472
    FORCOR:  cpu time      0.0441: real time      0.0441
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0883: real time      0.0883
    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   289.56963   289.56963   289.56963
  Ewald   35316.98783 35309.60487-42098.34575   129.23020   104.36895   100.39527
  Hartree 37507.07028 37525.08994-36587.86519    77.21840    53.74924    47.81664
  E(xc)    -592.07257  -592.21838  -598.17348     0.18070     0.21449     0.21676
  Local  -75142.28185-75160.45681 76242.01745  -192.77914  -146.22289  -135.46640
  n-local    -3.42057    -2.04518    -3.81690     3.94740     1.37798     1.35518
  augment   629.33097   629.14943   672.96834    -2.50271    -1.22639    -1.52788
  Kinetic  1975.40197  1981.63730  2093.61978   -15.63148   -12.16894   -12.85467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.41431   -19.66919     9.97389    -0.33663     0.09244    -0.06509
  in kB     -56.93594   -57.68342    29.25020    -0.98722     0.27111    -0.19088
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.348E-01 0.192E+04   -.139E+00 -.427E-01 -.192E+04   0.917E-02 0.367E-02 -.120E+01   0.261E-05 -.342E-05 -.116E-02
   -.667E-01 0.818E-01 0.192E+04   0.137E+00 -.844E-01 -.192E+04   -.562E-01 0.256E-02 -.110E+01   -.448E-05 0.105E-04 -.118E-02
   0.766E-01 -.981E-01 0.192E+04   -.374E-01 0.143E+00 -.192E+04   -.180E-01 -.348E-01 -.128E+01   0.132E-04 -.521E-05 -.117E-02
   -.724E-02 0.130E-01 0.192E+04   0.346E-01 -.167E-01 -.192E+04   -.388E-01 -.146E-02 -.207E+01   -.126E-04 -.157E-05 -.119E-02
   0.497E+00 0.244E+01 0.216E+03   -.505E+00 -.273E+01 -.216E+03   0.214E-01 0.255E+00 0.101E+01   -.143E-04 -.675E-04 -.214E-02
   0.479E+00 -.905E+00 0.216E+03   -.432E+00 0.882E+00 -.216E+03   -.603E-01 0.452E-01 0.105E+01   0.153E-04 -.440E-04 -.215E-02
   -.255E+01 -.536E+00 0.214E+03   0.286E+01 0.752E+00 -.214E+03   -.263E+00 -.249E+00 0.100E+01   0.628E-05 0.390E-04 -.213E-02
   0.339E+01 -.551E+00 0.216E+03   -.361E+01 0.689E+00 -.216E+03   0.153E+00 -.117E+00 0.997E+00   -.708E-05 0.243E-04 -.211E-02
   0.157E+02 0.126E+02 -.133E+04   -.157E+02 -.126E+02 0.134E+04   -.265E-01 -.507E-01 -.108E+01   -.213E-04 0.596E-03 -.100E-02
   -.133E+02 0.438E+01 -.145E+04   0.133E+02 -.447E+01 0.145E+04   0.747E-01 0.967E-01 0.357E+00   -.450E-04 0.321E-03 -.111E-02
   -.790E+01 -.177E+02 -.145E+04   0.784E+01 0.179E+02 0.145E+04   0.597E-01 -.162E+00 0.116E+01   -.833E-04 0.251E-03 -.119E-02
   0.581E+01 -.709E+00 -.146E+04   -.577E+01 0.707E+00 0.146E+04   -.405E-01 0.702E-02 0.773E+00   -.209E-05 0.268E-03 -.119E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.665E+01   -.101E-03 -.808E-04 0.368E-03
   -.706E+02 -.163E+03 -.135E+04   0.530E+02 0.204E+03 0.136E+04   0.176E+02 -.413E+02 -.155E+02   -.873E-05 -.588E-04 0.696E-03
   -.872E+02 0.262E+02 -.218E+03   0.946E+02 -.294E+02 0.218E+03   -.741E+01 0.325E+01 -.284E+00   0.501E-04 -.241E-04 0.131E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.980E+01 0.229E+02   -.284E-13 0.604E-13 -.114E-12   0.336E+02 -.980E+01 -.229E+02   -.212E-03 0.122E-02 -.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004659     -0.004212     -1.023604
      4.15779      0.80017      8.00000         0.014021     -0.000039     -0.938461
      2.77186      3.20067      8.00000         0.021178      0.010241     -1.058405
      5.54372      3.20067      8.00000        -0.011346     -0.005191     -1.479919
      5.54372      1.60033     10.26321         0.013766     -0.042008      1.190936
      2.77186      1.60033     10.26321        -0.013143      0.022627      1.008345
      6.92965      4.00083     10.26321         0.043295     -0.032890      1.179638
      4.15779      4.00083     10.26321        -0.058439      0.021020      1.116466
      8.26889      4.79469     12.75332        -0.000030      0.006068      0.002094
      5.49985      4.78920     12.66077         0.001062      0.005662      0.000649
      6.88161      2.39049     12.67719         0.000644      0.004933     -0.000495
      4.11457      2.39307     12.66552        -0.000675      0.004319     -0.000460
      8.24843      4.70205     14.77542        -0.003455      0.005035      0.001512
      0.71629      0.91357     15.39146        -0.000693      0.003265      0.001657
      1.61435      0.50359     15.41618        -0.001525      0.001171      0.000046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000717      0.000023     -0.000442


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73795196 eV

  energy  without entropy=      -84.71384415  energy(sigma->0) =      -84.72589806
 d Force = 0.6119770E-04[ 0.594E-04, 0.630E-04]  d Energy = 0.6245829E-04-0.126E-05
 d Force = 0.1755725E+01[ 0.176E+01, 0.176E+01]  d Ewald  = 0.1755726E+01-0.125E-05
 


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


    POTLOK:  cpu time      2.2856: real time      2.2869


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.170E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 147.5789
 eigenvalue spectrum of G is 13.6186214.5590214.5590


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2824: real time      0.2825
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2912: real time      0.2913
     LOOP+:  cpu time     56.6068: real time     56.6404


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0887: real time      0.0888
    SETDIJ:  cpu time      2.1572: real time      2.1576
     EDDAV:  cpu time      1.2717: real time      1.2721
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2690: real time      0.2690
    MIXING:  cpu time      0.0811: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      3.8684: real time      3.8692

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6656264E-06  (-0.2404374E-02)
 number of electron     133.0000011 magnetization       1.1201412
 augmentation part       38.4828060 magnetization       0.5782040

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010023 electrons x Angstroem
 Tr[quadrupol]      -643.225571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27941E-02    rms(broyden)= 0.27834E-02
  rms(prec ) = 0.28503E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80038013
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.32301057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70887412
  PAW double counting   =     11454.59438216   -11150.07015167
  entropy T*S    EENTRO =        -0.02410550
  eigenvalues    EBANDS =      -484.30431366
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73795124 eV

  energy without entropy =      -84.71384573  energy(sigma->0) =      -84.72589848


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




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


    POTLOK:  cpu time      0.1097: real time      0.1097
    SETDIJ:  cpu time      2.1859: real time      2.1865
     EDDAV:  cpu time      1.3004: real time      1.3008
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2726: real time      0.2726
    MIXING:  cpu time      0.0676: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9367: real time      3.9378

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2918437E-04  (-0.3361602E-04)
 number of electron     133.0000011 magnetization       1.1201858
 augmentation part       38.4828589 magnetization       0.5782359

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009994 electrons x Angstroem
 Tr[quadrupol]      -643.225736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16401E-02    rms(broyden)= 0.16385E-02
  rms(prec ) = 0.17111E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9456
  0.9456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79970829
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.32366272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70879039
  PAW double counting   =     11454.57321524   -11150.04889657
  entropy T*S    EENTRO =        -0.02410635
  eigenvalues    EBANDS =      -484.30302245
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73798042 eV

  energy without entropy =      -84.71387407  energy(sigma->0) =      -84.72592725


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0990: real time      0.0991
    SETDIJ:  cpu time      2.1926: real time      2.1931
     EDDAV:  cpu time      1.3114: real time      1.3119
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2755: real time      0.2755
    MIXING:  cpu time      0.0688: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time      3.9481: real time      3.9492

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1030123E-05  (-0.1093593E-05)
 number of electron     133.0000011 magnetization       1.1202092
 augmentation part       38.4827420 magnetization       0.5783205

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010178 electrons x Angstroem
 Tr[quadrupol]      -643.226146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11266E-02    rms(broyden)= 0.11264E-02
  rms(prec ) = 0.12788E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9661
  1.2727  0.6596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80394781
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.33151459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70883384
  PAW double counting   =     11454.56604223   -11150.04148598
  entropy T*S    EENTRO =        -0.02411210
  eigenvalues    EBANDS =      -484.29968434
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73797939 eV

  energy without entropy =      -84.71386729  energy(sigma->0) =      -84.72592334


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1013
    SETDIJ:  cpu time      2.2175: real time      2.2179
     EDDAV:  cpu time      1.3034: real time      1.3038
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2720: real time      0.2720
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      3.9645: real time      3.9655

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4027446E-05  (-0.2740692E-05)
 number of electron     133.0000011 magnetization       1.1202439
 augmentation part       38.4827921 magnetization       0.5782224

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009616 electrons x Angstroem
 Tr[quadrupol]      -643.225762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.221402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16329E-02    rms(broyden)= 0.16327E-02
  rms(prec ) = 0.23662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9236
  1.7237  0.7891  0.2580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79102014
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.33468585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70905003
  PAW double counting   =     11454.55077392   -11150.02626561
  entropy T*S    EENTRO =        -0.02408066
  eigenvalues    EBANDS =      -484.28378914
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73798342 eV

  energy without entropy =      -84.71390276  energy(sigma->0) =      -84.72594309


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.2047: real time      2.2052
     EDDAV:  cpu time      1.2955: real time      1.2958
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2821: real time      0.2822
    MIXING:  cpu time      0.0708: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time      3.9526: real time      3.9535

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3282468E-05  (-0.2988002E-05)
 number of electron     133.0000011 magnetization       1.1202959
 augmentation part       38.4828470 magnetization       0.5781838

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010216 electrons x Angstroem
 Tr[quadrupol]      -643.226069

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10419E-02    rms(broyden)= 0.10418E-02
  rms(prec ) = 0.12827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8993
  2.1825  0.8637  0.3723  0.1785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80481952
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.32747534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70895501
  PAW double counting   =     11454.53992629   -11150.01536120
  entropy T*S    EENTRO =        -0.02412500
  eigenvalues    EBANDS =      -484.30471317
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73798014 eV

  energy without entropy =      -84.71385514  energy(sigma->0) =      -84.72591764


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.0996
    SETDIJ:  cpu time      2.2127: real time      2.2132
     EDDAV:  cpu time      1.2936: real time      1.2939
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3017: real time      0.3017
    MIXING:  cpu time      0.0718: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time      3.9800: real time      3.9809

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1033593E-05  (-0.4026079E-06)
 number of electron     133.0000011 magnetization       1.1203039
 augmentation part       38.4827940 magnetization       0.5784439

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010083 electrons x Angstroem
 Tr[quadrupol]      -643.226443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.232157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28906E-03    rms(broyden)= 0.28906E-03
  rms(prec ) = 0.30641E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8661
  2.3126  0.8259  0.6659  0.3435  0.1828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80177384
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.33887642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70892547
  PAW double counting   =     11454.54408883   -11150.01943216
  entropy T*S    EENTRO =        -0.02410290
  eigenvalues    EBANDS =      -484.29034950
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73797910 eV

  energy without entropy =      -84.71387620  energy(sigma->0) =      -84.72592765


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1114
    SETDIJ:  cpu time      2.1958: real time      2.1964
     EDDAV:  cpu time      1.1869: real time      1.1872
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2870: real time      0.2879
    MIXING:  cpu time      0.0836: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      3.8654: real time      3.8672

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2148590E-06  (-0.3012276E-07)
 number of electron     133.0000011 magnetization       1.1203244
 augmentation part       38.4827897 magnetization       0.5782993

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010076 electrons x Angstroem
 Tr[quadrupol]      -643.226469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.231985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16217E-03    rms(broyden)= 0.16217E-03
  rms(prec ) = 0.17275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.3233  0.8045  0.8045  0.1842  0.4175  0.3333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80160175
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.33921832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70894027
  PAW double counting   =     11454.54171406   -11150.01702566
  entropy T*S    EENTRO =        -0.02410955
  eigenvalues    EBANDS =      -484.28987562
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73797932 eV

  energy without entropy =      -84.71386977  energy(sigma->0) =      -84.72592454


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1165: real time      0.1165
    SETDIJ:  cpu time      2.2038: real time      2.2043
     EDDAV:  cpu time      1.0282: real time      1.0286
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3491: real time      3.3501

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.2201705E-07  (-0.5885608E-08)
 number of electron     133.0000011 magnetization       1.1203244
 augmentation part       38.4827897 magnetization       0.5782993

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010085 electrons x Angstroem
 Tr[quadrupol]      -643.226551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.232197 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80181357
  Ewald energy   TEWEN  =     28527.30403439
  -Hartree energ DENC   =    -38443.34072781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70894210
  PAW double counting   =     11454.54208958   -11150.01739713
  entropy T*S    EENTRO =        -0.02410528
  eigenvalues    EBANDS =      -484.28858808
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73797929 eV

  energy without entropy =      -84.71387402  energy(sigma->0) =      -84.72592666


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




 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 -73.5494       2 -73.5681       3 -73.5690       4 -73.5806       5 -73.9416
       6 -73.7796       7 -73.9301       8 -73.9442       9 -74.4356      10 -73.4726
      11 -73.5018      12 -73.4432      13 -76.5444      14 -76.9608      15 -39.8244
 
 
 
 E-fermi :   0.2400     XC(G=0):  -5.8504     alpha+bet : -5.8265

 val. band max:        0.2183160512   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2399745352   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216584840
 Fermi energy:         0.2399551286

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9858      1.00000
      2     -16.2516      1.00000
      3      -9.0136      1.00000
      4      -8.1989      1.00000
      5      -7.3784      1.00000
      6      -6.8958      1.00000
      7      -6.4415      1.00000
      8      -6.4017      1.00000
      9      -6.3944      1.00000
     10      -6.2357      1.00000
     11      -6.1732      1.00000
     12      -6.1689      1.00000
     13      -6.0244      1.00000
     14      -5.7662      1.00000
     15      -5.7386      1.00000
     16      -5.7170      1.00000
     17      -5.6706      1.00000
     18      -5.5539      1.00000
     19      -5.5193      1.00000
     20      -5.3641      1.00000
     21      -4.2161      1.00000
     22      -3.9967      1.00000
     23      -3.9634      1.00000
     24      -3.7958      1.00000
     25      -3.7775      1.00000
     26      -3.7440      1.00000
     27      -3.5891      1.00000
     28      -3.4588      1.00000
     29      -3.4566      1.00000
     30      -3.1475      1.00000
     31      -3.1359      1.00000
     32      -3.0292      1.00000
     33      -3.0244      1.00000
     34      -2.9461      1.00000
     35      -2.7262      1.00000
     36      -2.7031      1.00000
     37      -2.6616      1.00000
     38      -2.5122      1.00000
     39      -2.2179      1.00000
     40      -2.0896      1.00000
     41      -1.9830      1.00000
     42      -1.4940      1.00000
     43      -1.3391      1.00000
     44      -1.2513      1.00000
     45      -1.2456      1.00000
     46      -1.2061      1.00000
     47      -1.1973      1.00000
     48      -1.1687      1.00000
     49      -1.0062      1.00000
     50      -0.8499      1.00000
     51      -0.6112      1.00000
     52      -0.5373      1.00000
     53      -0.3875      1.00000
     54      -0.2014      1.00000
     55      -0.1740      1.00000
     56      -0.0905      1.00000
     57      -0.0272      1.00000
     58      -0.0192      1.00000
     59       0.0431      1.00000
     60       0.0777      1.00000
     61       0.2183      0.72975
     62       0.2400      0.49978
     63       0.2499      0.38936
     64       0.4163      0.00000
     65       0.4250      0.00000
     66       0.5065      0.00000
     67       0.5649      0.00000
     68       0.5671      0.00000
     69       0.5699      0.00000
     70       0.6316      0.00000
     71       1.1606      0.00000
     72       1.2398      0.00000
     73       1.3625      0.00000
     74       1.6545      0.00000
     75       2.7434      0.00000
     76       2.8881      0.00000
     77       2.9377      0.00000
     78       2.9699      0.00000
     79       2.9763      0.00000
     80       3.0146      0.00000
     81       4.5439      0.00000
     82       5.4504      0.00000
     83       5.8466      0.00000
     84       5.9802      0.00000
     85       6.0572      0.00000
     86       6.1410      0.00000
     87       6.2309      0.00000
     88       6.3026      0.00000
     89       6.4787      0.00000
     90       6.5931      0.00000
     91       6.9901      0.00000
     92       7.0658      0.00000
     93       7.8314      0.00000
     94       7.9765      0.00000
     95       8.6831      0.00000
     96       9.3547      0.00000
     97       9.6758      0.00000
     98       9.9697      0.00000
     99      10.0949      0.00000
    100      10.5209      0.00000
    101      10.7881      0.00000
    102      10.9009      0.00000
    103      11.0326      0.00000
    104      11.2432      0.00000
    105      11.3069      0.00000
    106      11.3156      0.00000
    107      11.3798      0.00000
    108      11.6928      0.00000
    109      11.7992      0.00000
    110      11.9640      0.00000
    111      12.1590      0.00000
    112      12.2117      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9849      1.00000
      2     -16.2543      1.00000
      3      -8.2231      1.00000
      4      -7.1873      1.00000
      5      -7.1364      1.00000
      6      -6.2251      1.00000
      7      -5.9132      1.00000
      8      -5.8073      1.00000
      9      -5.6633      1.00000
     10      -5.5305      1.00000
     11      -5.4459      1.00000
     12      -5.3308      1.00000
     13      -5.2950      1.00000
     14      -5.1550      1.00000
     15      -5.0995      1.00000
     16      -4.8531      1.00000
     17      -4.8297      1.00000
     18      -4.6113      1.00000
     19      -4.5386      1.00000
     20      -4.4408      1.00000
     21      -4.4127      1.00000
     22      -4.1046      1.00000
     23      -4.0709      1.00000
     24      -4.0084      1.00000
     25      -3.9716      1.00000
     26      -3.8918      1.00000
     27      -3.8445      1.00000
     28      -3.6112      1.00000
     29      -3.5323      1.00000
     30      -3.4128      1.00000
     31      -3.2708      1.00000
     32      -3.2055      1.00000
     33      -3.1701      1.00000
     34      -3.1118      1.00000
     35      -3.0195      1.00000
     36      -2.9389      1.00000
     37      -2.8787      1.00000
     38      -2.8458      1.00000
     39      -2.7781      1.00000
     40      -2.7450      1.00000
     41      -2.7184      1.00000
     42      -2.6133      1.00000
     43      -2.4800      1.00000
     44      -2.4351      1.00000
     45      -2.3595      1.00000
     46      -2.0658      1.00000
     47      -1.9876      1.00000
     48      -1.9752      1.00000
     49      -1.8911      1.00000
     50      -1.7007      1.00000
     51      -1.6700      1.00000
     52      -1.5695      1.00000
     53      -1.5607      1.00000
     54      -1.4578      1.00000
     55      -1.4119      1.00000
     56      -1.2936      1.00000
     57      -1.2744      1.00000
     58      -1.1475      1.00000
     59      -0.9763      1.00000
     60      -0.8380      1.00000
     61      -0.7347      1.00000
     62      -0.6590      1.00000
     63      -0.5988      1.00000
     64      -0.4237      1.00000
     65      -0.3052      1.00000
     66      -0.0423      1.00000
     67      -0.0105      1.00000
     68       0.1328      0.99878
     69       0.2176      0.73677
     70       0.2885      0.08503
     71       0.6744      0.00000
     72       1.6276      0.00000
     73       2.1807      0.00000
     74       2.2465      0.00000
     75       2.2846      0.00000
     76       3.0633      0.00000
     77       3.1484      0.00000
     78       4.4692      0.00000
     79       4.8158      0.00000
     80       4.9816      0.00000
     81       5.0274      0.00000
     82       5.7620      0.00000
     83       6.2718      0.00000
     84       7.0292      0.00000
     85       7.4093      0.00000
     86       7.5617      0.00000
     87       7.6240      0.00000
     88       7.6370      0.00000
     89       7.6985      0.00000
     90       8.1000      0.00000
     91       8.1575      0.00000
     92       8.1746      0.00000
     93       8.3485      0.00000
     94       8.8739      0.00000
     95       9.0813      0.00000
     96       9.5768      0.00000
     97       9.6329      0.00000
     98       9.6760      0.00000
     99       9.7663      0.00000
    100       9.9919      0.00000
    101      10.0979      0.00000
    102      10.1682      0.00000
    103      10.5518      0.00000
    104      10.7591      0.00000
    105      10.9116      0.00000
    106      11.1406      0.00000
    107      11.6215      0.00000
    108      11.6574      0.00000
    109      11.8945      0.00000
    110      12.2332      0.00000
    111      12.4709      0.00000
    112      12.6072      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9842      1.00000
      2     -16.2605      1.00000
      3      -8.2009      1.00000
      4      -7.1737      1.00000
      5      -7.1345      1.00000
      6      -6.1764      1.00000
      7      -5.9170      1.00000
      8      -5.8567      1.00000
      9      -5.5803      1.00000
     10      -5.4938      1.00000
     11      -5.4379      1.00000
     12      -5.3270      1.00000
     13      -5.3252      1.00000
     14      -5.1652      1.00000
     15      -5.1198      1.00000
     16      -4.8516      1.00000
     17      -4.8308      1.00000
     18      -4.5954      1.00000
     19      -4.5400      1.00000
     20      -4.4487      1.00000
     21      -4.4225      1.00000
     22      -4.1291      1.00000
     23      -4.0496      1.00000
     24      -4.0172      1.00000
     25      -3.9616      1.00000
     26      -3.9400      1.00000
     27      -3.8461      1.00000
     28      -3.6556      1.00000
     29      -3.5308      1.00000
     30      -3.4436      1.00000
     31      -3.2874      1.00000
     32      -3.2179      1.00000
     33      -3.1995      1.00000
     34      -3.1433      1.00000
     35      -3.0299      1.00000
     36      -2.8843      1.00000
     37      -2.8487      1.00000
     38      -2.8013      1.00000
     39      -2.7757      1.00000
     40      -2.7516      1.00000
     41      -2.7274      1.00000
     42      -2.6001      1.00000
     43      -2.5042      1.00000
     44      -2.4253      1.00000
     45      -2.3405      1.00000
     46      -2.0074      1.00000
     47      -1.9873      1.00000
     48      -1.9315      1.00000
     49      -1.8262      1.00000
     50      -1.7726      1.00000
     51      -1.6553      1.00000
     52      -1.5711      1.00000
     53      -1.5504      1.00000
     54      -1.4668      1.00000
     55      -1.4445      1.00000
     56      -1.3930      1.00000
     57      -1.2867      1.00000
     58      -1.1522      1.00000
     59      -1.1131      1.00000
     60      -0.7195      1.00000
     61      -0.7066      1.00000
     62      -0.6551      1.00000
     63      -0.6027      1.00000
     64      -0.4662      1.00000
     65      -0.2896      1.00000
     66      -0.0566      1.00000
     67       0.0042      1.00000
     68       0.1104      0.99988
     69       0.1908      0.91779
     70       0.3096      0.02435
     71       0.6454      0.00000
     72       1.6591      0.00000
     73       2.2187      0.00000
     74       2.2680      0.00000
     75       2.2954      0.00000
     76       3.1060      0.00000
     77       3.1464      0.00000
     78       4.2695      0.00000
     79       4.7637      0.00000
     80       4.9152      0.00000
     81       5.0848      0.00000
     82       5.7975      0.00000
     83       6.3935      0.00000
     84       6.8482      0.00000
     85       7.4257      0.00000
     86       7.5854      0.00000
     87       7.6473      0.00000
     88       7.6796      0.00000
     89       7.6929      0.00000
     90       7.9671      0.00000
     91       8.1338      0.00000
     92       8.2031      0.00000
     93       8.4820      0.00000
     94       8.8097      0.00000
     95       9.1634      0.00000
     96       9.5310      0.00000
     97       9.6200      0.00000
     98       9.6696      0.00000
     99       9.7548      0.00000
    100       9.9758      0.00000
    101      10.0776      0.00000
    102      10.3219      0.00000
    103      10.5363      0.00000
    104      10.7748      0.00000
    105      10.9821      0.00000
    106      11.2669      0.00000
    107      11.4912      0.00000
    108      11.7801      0.00000
    109      11.9279      0.00000
    110      12.2709      0.00000
    111      12.5523      0.00000
    112      12.6447      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9846      1.00000
      2     -16.2569      1.00000
      3      -8.2161      1.00000
      4      -7.1700      1.00000
      5      -7.1414      1.00000
      6      -6.1874      1.00000
      7      -5.8995      1.00000
      8      -5.8659      1.00000
      9      -5.6383      1.00000
     10      -5.5106      1.00000
     11      -5.4225      1.00000
     12      -5.3263      1.00000
     13      -5.2936      1.00000
     14      -5.1424      1.00000
     15      -5.1043      1.00000
     16      -4.8526      1.00000
     17      -4.8290      1.00000
     18      -4.6151      1.00000
     19      -4.5458      1.00000
     20      -4.4530      1.00000
     21      -4.4126      1.00000
     22      -4.0989      1.00000
     23      -4.0757      1.00000
     24      -4.0127      1.00000
     25      -3.9689      1.00000
     26      -3.9186      1.00000
     27      -3.8559      1.00000
     28      -3.6231      1.00000
     29      -3.5395      1.00000
     30      -3.4264      1.00000
     31      -3.2855      1.00000
     32      -3.2095      1.00000
     33      -3.1849      1.00000
     34      -3.1319      1.00000
     35      -3.0202      1.00000
     36      -2.8805      1.00000
     37      -2.8619      1.00000
     38      -2.8407      1.00000
     39      -2.7801      1.00000
     40      -2.7593      1.00000
     41      -2.7338      1.00000
     42      -2.6026      1.00000
     43      -2.4915      1.00000
     44      -2.4373      1.00000
     45      -2.3436      1.00000
     46      -2.0599      1.00000
     47      -1.9861      1.00000
     48      -1.9716      1.00000
     49      -1.8482      1.00000
     50      -1.6947      1.00000
     51      -1.6375      1.00000
     52      -1.5866      1.00000
     53      -1.5591      1.00000
     54      -1.4580      1.00000
     55      -1.4224      1.00000
     56      -1.3952      1.00000
     57      -1.2815      1.00000
     58      -1.1545      1.00000
     59      -1.0914      1.00000
     60      -0.7533      1.00000
     61      -0.7003      1.00000
     62      -0.6437      1.00000
     63      -0.5954      1.00000
     64      -0.4353      1.00000
     65      -0.3346      1.00000
     66      -0.0407      1.00000
     67       0.0115      1.00000
     68       0.1233      0.99951
     69       0.2083      0.81488
     70       0.2999      0.04507
     71       0.6216      0.00000
     72       1.6980      0.00000
     73       2.1746      0.00000
     74       2.2371      0.00000
     75       2.2911      0.00000
     76       3.0880      0.00000
     77       3.1566      0.00000
     78       4.4048      0.00000
     79       4.6759      0.00000
     80       4.9249      0.00000
     81       5.1173      0.00000
     82       5.6581      0.00000
     83       6.3519      0.00000
     84       6.9528      0.00000
     85       7.4860      0.00000
     86       7.5322      0.00000
     87       7.5966      0.00000
     88       7.6471      0.00000
     89       7.7095      0.00000
     90       8.0414      0.00000
     91       8.1644      0.00000
     92       8.1957      0.00000
     93       8.5358      0.00000
     94       8.9150      0.00000
     95       9.1269      0.00000
     96       9.5096      0.00000
     97       9.6418      0.00000
     98       9.7693      0.00000
     99       9.8260      0.00000
    100       9.9972      0.00000
    101      10.0511      0.00000
    102      10.3493      0.00000
    103      10.5257      0.00000
    104      10.8091      0.00000
    105      11.0683      0.00000
    106      11.2902      0.00000
    107      11.5380      0.00000
    108      11.6416      0.00000
    109      11.7365      0.00000
    110      12.2311      0.00000
    111      12.5085      0.00000
    112      12.6007      0.00000
 Fermi energy:         0.2399551286

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9789      1.00000
      2     -16.2401      1.00000
      3      -8.9984      1.00000
      4      -8.1929      1.00000
      5      -7.3712      1.00000
      6      -6.8505      1.00000
      7      -6.3739      1.00000
      8      -6.3197      1.00000
      9      -6.3077      1.00000
     10      -6.2050      1.00000
     11      -6.1413      1.00000
     12      -6.1360      1.00000
     13      -6.0028      1.00000
     14      -5.7451      1.00000
     15      -5.7200      1.00000
     16      -5.6851      1.00000
     17      -5.6514      1.00000
     18      -5.4971      1.00000
     19      -5.4640      1.00000
     20      -5.3286      1.00000
     21      -4.1986      1.00000
     22      -3.9739      1.00000
     23      -3.9411      1.00000
     24      -3.7329      1.00000
     25      -3.7167      1.00000
     26      -3.6786      1.00000
     27      -3.5030      1.00000
     28      -3.3414      1.00000
     29      -3.3374      1.00000
     30      -3.1009      1.00000
     31      -3.0844      1.00000
     32      -2.9989      1.00000
     33      -2.9962      1.00000
     34      -2.9047      1.00000
     35      -2.6632      1.00000
     36      -2.6338      1.00000
     37      -2.6093      1.00000
     38      -2.4815      1.00000
     39      -2.1890      1.00000
     40      -2.0647      1.00000
     41      -1.9544      1.00000
     42      -1.4592      1.00000
     43      -1.2626      1.00000
     44      -1.2067      1.00000
     45      -1.1788      1.00000
     46      -1.1554      1.00000
     47      -1.1378      1.00000
     48      -1.1241      1.00000
     49      -0.9327      1.00000
     50      -0.8106      1.00000
     51      -0.5778      1.00000
     52      -0.5120      1.00000
     53      -0.3492      1.00000
     54      -0.1330      1.00000
     55      -0.1096      1.00000
     56      -0.0386      1.00000
     57       0.0213      1.00000
     58       0.0291      1.00000
     59       0.1043      0.99994
     60       0.1429      0.99697
     61       0.3665      0.00017
     62       0.3726      0.00009
     63       0.3828      0.00003
     64       0.4572      0.00000
     65       0.4595      0.00000
     66       0.5579      0.00000
     67       0.6049      0.00000
     68       0.6439      0.00000
     69       0.6499      0.00000
     70       0.6582      0.00000
     71       1.1767      0.00000
     72       1.2463      0.00000
     73       1.3711      0.00000
     74       1.6700      0.00000
     75       2.7794      0.00000
     76       2.9354      0.00000
     77       2.9840      0.00000
     78       3.0018      0.00000
     79       3.0118      0.00000
     80       3.0651      0.00000
     81       4.5514      0.00000
     82       5.4698      0.00000
     83       5.8621      0.00000
     84       6.0017      0.00000
     85       6.0865      0.00000
     86       6.1998      0.00000
     87       6.2682      0.00000
     88       6.3291      0.00000
     89       6.5321      0.00000
     90       6.6420      0.00000
     91       7.0411      0.00000
     92       7.1151      0.00000
     93       7.8694      0.00000
     94       8.0069      0.00000
     95       8.7253      0.00000
     96       9.3693      0.00000
     97       9.6882      0.00000
     98       9.9842      0.00000
     99      10.1138      0.00000
    100      10.5324      0.00000
    101      10.8132      0.00000
    102      10.9206      0.00000
    103      11.0467      0.00000
    104      11.2630      0.00000
    105      11.3177      0.00000
    106      11.3240      0.00000
    107      11.4028      0.00000
    108      11.7108      0.00000
    109      11.8163      0.00000
    110      11.9857      0.00000
    111      12.1839      0.00000
    112      12.2449      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9780      1.00000
      2     -16.2428      1.00000
      3      -8.2176      1.00000
      4      -7.1676      1.00000
      5      -7.1147      1.00000
      6      -6.2145      1.00000
      7      -5.8942      1.00000
      8      -5.7860      1.00000
      9      -5.6389      1.00000
     10      -5.4782      1.00000
     11      -5.3917      1.00000
     12      -5.2863      1.00000
     13      -5.2576      1.00000
     14      -5.1089      1.00000
     15      -5.0561      1.00000
     16      -4.7679      1.00000
     17      -4.7312      1.00000
     18      -4.5531      1.00000
     19      -4.4964      1.00000
     20      -4.4080      1.00000
     21      -4.3754      1.00000
     22      -4.0739      1.00000
     23      -4.0000      1.00000
     24      -3.9450      1.00000
     25      -3.9191      1.00000
     26      -3.8354      1.00000
     27      -3.7809      1.00000
     28      -3.5660      1.00000
     29      -3.4786      1.00000
     30      -3.3834      1.00000
     31      -3.2334      1.00000
     32      -3.1570      1.00000
     33      -3.1436      1.00000
     34      -3.0677      1.00000
     35      -2.9934      1.00000
     36      -2.8992      1.00000
     37      -2.8382      1.00000
     38      -2.8149      1.00000
     39      -2.7409      1.00000
     40      -2.7086      1.00000
     41      -2.6903      1.00000
     42      -2.5656      1.00000
     43      -2.4345      1.00000
     44      -2.3673      1.00000
     45      -2.2815      1.00000
     46      -2.0159      1.00000
     47      -1.8948      1.00000
     48      -1.8695      1.00000
     49      -1.8447      1.00000
     50      -1.6542      1.00000
     51      -1.6363      1.00000
     52      -1.5420      1.00000
     53      -1.4990      1.00000
     54      -1.4225      1.00000
     55      -1.3579      1.00000
     56      -1.2506      1.00000
     57      -1.2345      1.00000
     58      -1.0894      1.00000
     59      -0.9139      1.00000
     60      -0.7899      1.00000
     61      -0.6746      1.00000
     62      -0.6120      1.00000
     63      -0.5163      1.00000
     64      -0.3711      1.00000
     65      -0.2488      1.00000
     66       0.0108      1.00000
     67       0.0480      1.00000
     68       0.2032      0.85083
     69       0.3390      0.00255
     70       0.3791      0.00004
     71       0.7217      0.00000
     72       1.6771      0.00000
     73       2.2332      0.00000
     74       2.3187      0.00000
     75       2.3461      0.00000
     76       3.0849      0.00000
     77       3.1846      0.00000
     78       4.4896      0.00000
     79       4.8377      0.00000
     80       5.0164      0.00000
     81       5.0564      0.00000
     82       5.7920      0.00000
     83       6.2828      0.00000
     84       7.0552      0.00000
     85       7.4276      0.00000
     86       7.5975      0.00000
     87       7.6551      0.00000
     88       7.6592      0.00000
     89       7.7326      0.00000
     90       8.1358      0.00000
     91       8.1901      0.00000
     92       8.2208      0.00000
     93       8.3786      0.00000
     94       8.9080      0.00000
     95       9.1050      0.00000
     96       9.5961      0.00000
     97       9.6689      0.00000
     98       9.7070      0.00000
     99       9.7947      0.00000
    100      10.0128      0.00000
    101      10.1247      0.00000
    102      10.1916      0.00000
    103      10.5651      0.00000
    104      10.7820      0.00000
    105      10.9682      0.00000
    106      11.1958      0.00000
    107      11.6392      0.00000
    108      11.6845      0.00000
    109      11.9236      0.00000
    110      12.2638      0.00000
    111      12.5004      0.00000
    112      12.6376      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9774      1.00000
      2     -16.2491      1.00000
      3      -8.1954      1.00000
      4      -7.1549      1.00000
      5      -7.1130      1.00000
      6      -6.1654      1.00000
      7      -5.8967      1.00000
      8      -5.8394      1.00000
      9      -5.5516      1.00000
     10      -5.4520      1.00000
     11      -5.3784      1.00000
     12      -5.2920      1.00000
     13      -5.2805      1.00000
     14      -5.1229      1.00000
     15      -5.0746      1.00000
     16      -4.7646      1.00000
     17      -4.7265      1.00000
     18      -4.5415      1.00000
     19      -4.4943      1.00000
     20      -4.4129      1.00000
     21      -4.3844      1.00000
     22      -4.1032      1.00000
     23      -3.9854      1.00000
     24      -3.9477      1.00000
     25      -3.9175      1.00000
     26      -3.8787      1.00000
     27      -3.7791      1.00000
     28      -3.6123      1.00000
     29      -3.4841      1.00000
     30      -3.3974      1.00000
     31      -3.2626      1.00000
     32      -3.1847      1.00000
     33      -3.1495      1.00000
     34      -3.0909      1.00000
     35      -3.0011      1.00000
     36      -2.8420      1.00000
     37      -2.8134      1.00000
     38      -2.7664      1.00000
     39      -2.7420      1.00000
     40      -2.7210      1.00000
     41      -2.6927      1.00000
     42      -2.5576      1.00000
     43      -2.4618      1.00000
     44      -2.3597      1.00000
     45      -2.2654      1.00000
     46      -1.9241      1.00000
     47      -1.8803      1.00000
     48      -1.8540      1.00000
     49      -1.7948      1.00000
     50      -1.7338      1.00000
     51      -1.6022      1.00000
     52      -1.5483      1.00000
     53      -1.4907      1.00000
     54      -1.4276      1.00000
     55      -1.4100      1.00000
     56      -1.3435      1.00000
     57      -1.2380      1.00000
     58      -1.0969      1.00000
     59      -1.0555      1.00000
     60      -0.6630      1.00000
     61      -0.6226      1.00000
     62      -0.6052      1.00000
     63      -0.5546      1.00000
     64      -0.4103      1.00000
     65      -0.2296      1.00000
     66      -0.0095      1.00000
     67       0.0665      1.00000
     68       0.1773      0.96191
     69       0.3117      0.02119
     70       0.3938      0.00001
     71       0.7047      0.00000
     72       1.7089      0.00000
     73       2.2733      0.00000
     74       2.3363      0.00000
     75       2.3528      0.00000
     76       3.1350      0.00000
     77       3.1739      0.00000
     78       4.2840      0.00000
     79       4.7895      0.00000
     80       4.9509      0.00000
     81       5.1155      0.00000
     82       5.8238      0.00000
     83       6.4070      0.00000
     84       6.8669      0.00000
     85       7.4430      0.00000
     86       7.6028      0.00000
     87       7.6877      0.00000
     88       7.7207      0.00000
     89       7.7283      0.00000
     90       8.0283      0.00000
     91       8.1578      0.00000
     92       8.2257      0.00000
     93       8.5107      0.00000
     94       8.8436      0.00000
     95       9.1948      0.00000
     96       9.5620      0.00000
     97       9.6594      0.00000
     98       9.6896      0.00000
     99       9.7822      0.00000
    100      10.0009      0.00000
    101      10.1017      0.00000
    102      10.3440      0.00000
    103      10.5519      0.00000
    104      10.7960      0.00000
    105      11.0290      0.00000
    106      11.3249      0.00000
    107      11.5277      0.00000
    108      11.7991      0.00000
    109      11.9494      0.00000
    110      12.3011      0.00000
    111      12.5901      0.00000
    112      12.6731      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9778      1.00000
      2     -16.2455      1.00000
      3      -8.2107      1.00000
      4      -7.1498      1.00000
      5      -7.1202      1.00000
      6      -6.1766      1.00000
      7      -5.8832      1.00000
      8      -5.8406      1.00000
      9      -5.6149      1.00000
     10      -5.4561      1.00000
     11      -5.3715      1.00000
     12      -5.2813      1.00000
     13      -5.2573      1.00000
     14      -5.0978      1.00000
     15      -5.0618      1.00000
     16      -4.7673      1.00000
     17      -4.7293      1.00000
     18      -4.5565      1.00000
     19      -4.5050      1.00000
     20      -4.4193      1.00000
     21      -4.3753      1.00000
     22      -4.0692      1.00000
     23      -4.0059      1.00000
     24      -3.9403      1.00000
     25      -3.9282      1.00000
     26      -3.8604      1.00000
     27      -3.7903      1.00000
     28      -3.5823      1.00000
     29      -3.4874      1.00000
     30      -3.3822      1.00000
     31      -3.2569      1.00000
     32      -3.1748      1.00000
     33      -3.1423      1.00000
     34      -3.0791      1.00000
     35      -2.9934      1.00000
     36      -2.8391      1.00000
     37      -2.8277      1.00000
     38      -2.8102      1.00000
     39      -2.7431      1.00000
     40      -2.7244      1.00000
     41      -2.7010      1.00000
     42      -2.5575      1.00000
     43      -2.4483      1.00000
     44      -2.3695      1.00000
     45      -2.2692      1.00000
     46      -2.0067      1.00000
     47      -1.8918      1.00000
     48      -1.8591      1.00000
     49      -1.8148      1.00000
     50      -1.6492      1.00000
     51      -1.5938      1.00000
     52      -1.5328      1.00000
     53      -1.5231      1.00000
     54      -1.4233      1.00000
     55      -1.3689      1.00000
     56      -1.3623      1.00000
     57      -1.2315      1.00000
     58      -1.0976      1.00000
     59      -1.0353      1.00000
     60      -0.6953      1.00000
     61      -0.6393      1.00000
     62      -0.5888      1.00000
     63      -0.5366      1.00000
     64      -0.3741      1.00000
     65      -0.2739      1.00000
     66       0.0099      1.00000
     67       0.0704      1.00000
     68       0.1906      0.91844
     69       0.3271      0.00688
     70       0.3899      0.00001
     71       0.6742      0.00000
     72       1.7484      0.00000
     73       2.2168      0.00000
     74       2.3174      0.00000
     75       2.3519      0.00000
     76       3.1139      0.00000
     77       3.1876      0.00000
     78       4.4230      0.00000
     79       4.7019      0.00000
     80       4.9540      0.00000
     81       5.1444      0.00000
     82       5.6906      0.00000
     83       6.3679      0.00000
     84       6.9733      0.00000
     85       7.5016      0.00000
     86       7.5504      0.00000
     87       7.6345      0.00000
     88       7.6833      0.00000
     89       7.7551      0.00000
     90       8.1024      0.00000
     91       8.1871      0.00000
     92       8.2195      0.00000
     93       8.5605      0.00000
     94       8.9524      0.00000
     95       9.1599      0.00000
     96       9.5297      0.00000
     97       9.6707      0.00000
     98       9.8136      0.00000
     99       9.8504      0.00000
    100      10.0226      0.00000
    101      10.0727      0.00000
    102      10.3733      0.00000
    103      10.5379      0.00000
    104      10.8311      0.00000
    105      11.1231      0.00000
    106      11.3380      0.00000
    107      11.5705      0.00000
    108      11.6650      0.00000
    109      11.7565      0.00000
    110      12.2612      0.00000
    111      12.5401      0.00000
    112      12.6392      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.002  -0.088  -0.003  -0.002  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.007  -0.043  -0.188  -0.003  -1.706  -0.005   0.028   0.011   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.007   4.619   0.076  -0.071  -0.201  -0.003  -2.683  -0.049   0.048   0.031   0.029  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.076   4.490   0.112  -0.029   0.031  -0.050  -2.938  -0.073   0.020   1.052  -0.176  -0.003  -0.376  -0.002   0.000
 -0.188  -0.071   0.112   4.564   0.005   0.025   0.048  -0.071  -2.646  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.201  -0.029   0.005   2.547   0.003   0.020   0.019  -0.003  -1.711  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.683  -0.050   0.048   0.020   0.002   2.633   0.033  -0.033   0.100  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.028  -0.049  -2.938  -0.071   0.019  -0.020   0.033   3.166   0.047  -0.013  -0.838   0.082   0.002   0.415   0.002  -0.000
  0.011   0.048  -0.073  -2.646  -0.003   0.105  -0.033   0.047   2.608   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.031   0.020  -0.001  -1.711  -0.002   0.100  -0.013   0.001   2.467   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.190  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.190  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.002   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.021   0.141   0.025   0.058  -0.116  -0.013  -0.086  -0.015  -0.039   0.019  -0.004  -0.003  -0.006  -0.004   0.000
  0.021   0.064   0.011   0.030   0.013  -0.014  -0.036  -0.007  -0.019  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.141   0.011   0.190   0.007   0.087  -0.095  -0.007  -0.111  -0.004  -0.058   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.030   0.007   0.087   0.007  -0.017  -0.019  -0.004  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.013   0.087   0.007   0.119  -0.039  -0.008  -0.053  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.095  -0.017  -0.039   0.067   0.008   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.036  -0.007  -0.019  -0.008   0.008   0.015   0.004   0.012   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.004  -0.053   0.056   0.004   0.058   0.002   0.035  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.019  -0.004  -0.050  -0.004   0.009   0.012   0.002   0.025   0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.009  -0.058  -0.005  -0.072   0.026   0.005   0.035   0.002   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.003   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.110        -0.023
    CHARGE:  cpu time      0.3976: real time      0.3978
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      1.9157: real time      1.9161
    STRESS:  cpu time      3.1691: real time      3.1697
    FORCOR:  cpu time      0.0441: real time      0.0441
    FORHAR:  cpu time      0.0101: real time      0.0101
    MIXING:  cpu time      0.0862: real time      0.0862
    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   289.56963   289.56963   289.56963
  Ewald   35315.96396 35308.61676-42097.29214   129.19466   104.26802   100.46041
  Hartree 37506.11209 37524.10024-36586.86201    77.20613    53.72400    47.84473
  E(xc)    -592.07254  -592.21774  -598.17316     0.18062     0.21383     0.21705
  Local  -75140.30669-75158.47439 76239.96506  -192.73704  -146.12100  -135.54785
  n-local    -3.42038    -2.04913    -3.82039     3.94735     1.37708     1.35502
  augment   629.33273   629.14785   672.96869    -2.50275    -1.21884    -1.52899
  Kinetic  1975.40559  1981.63718  2093.61371   -15.62576   -12.14928   -12.86645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.41562   -19.66958     9.96939    -0.33680     0.09382    -0.06610
  in kB     -56.93976   -57.68457    29.23703    -0.98774     0.27513    -0.19384
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.349E-01 0.192E+04   -.139E+00 -.429E-01 -.192E+04   0.918E-02 0.385E-02 -.120E+01   -.147E-03 -.708E-04 0.166E-03
   -.668E-01 0.821E-01 0.192E+04   0.137E+00 -.848E-01 -.192E+04   -.563E-01 0.273E-02 -.110E+01   0.149E-03 -.226E-03 0.320E-03
   0.768E-01 -.993E-01 0.192E+04   -.375E-01 0.144E+00 -.192E+04   -.180E-01 -.345E-01 -.128E+01   -.135E-03 0.229E-03 0.275E-03
   -.737E-02 0.121E-01 0.192E+04   0.347E-01 -.164E-01 -.192E+04   -.388E-01 -.118E-02 -.207E+01   0.134E-03 0.638E-04 0.470E-03
   0.499E+00 0.244E+01 0.216E+03   -.506E+00 -.274E+01 -.216E+03   0.214E-01 0.256E+00 0.101E+01   0.164E-04 0.962E-04 -.123E-04
   0.479E+00 -.909E+00 0.216E+03   -.432E+00 0.886E+00 -.216E+03   -.603E-01 0.458E-01 0.105E+01   -.196E-04 0.954E-04 -.394E-04
   -.256E+01 -.551E+00 0.214E+03   0.286E+01 0.768E+00 -.214E+03   -.262E+00 -.249E+00 0.100E+01   0.182E-04 -.844E-04 -.740E-04
   0.340E+01 -.565E+00 0.216E+03   -.361E+01 0.703E+00 -.216E+03   0.153E+00 -.116E+00 0.997E+00   -.228E-04 -.589E-04 -.126E-03
   0.157E+02 0.126E+02 -.133E+04   -.157E+02 -.126E+02 0.134E+04   -.272E-01 -.518E-01 -.108E+01   -.156E-04 -.247E-02 -.139E-02
   -.133E+02 0.438E+01 -.145E+04   0.133E+02 -.447E+01 0.145E+04   0.746E-01 0.959E-01 0.357E+00   0.263E-03 -.168E-02 -.922E-03
   -.790E+01 -.177E+02 -.145E+04   0.784E+01 0.179E+02 0.145E+04   0.604E-01 -.163E+00 0.116E+01   0.849E-04 -.130E-02 -.561E-03
   0.580E+01 -.696E+00 -.146E+04   -.576E+01 0.696E+00 0.146E+04   -.404E-01 0.620E-02 0.773E+00   0.292E-03 -.147E-02 -.476E-03
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.176E+03 0.128E+04   0.236E+02 0.285E+02 -.664E+01   0.601E-03 0.718E-03 0.660E-03
   -.706E+02 -.163E+03 -.135E+04   0.531E+02 0.204E+03 0.136E+04   0.175E+02 -.413E+02 -.155E+02   0.539E-03 0.121E-02 0.131E-02
   -.872E+02 0.262E+02 -.218E+03   0.946E+02 -.295E+02 0.218E+03   -.741E+01 0.325E+01 -.286E+00   0.912E-06 0.557E-04 0.971E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.982E+01 0.228E+02   -.426E-13 0.711E-14 0.455E-12   0.336E+02 -.981E+01 -.228E+02   0.176E-02 -.489E-02 -.305E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004684     -0.004313     -1.023554
      4.15779      0.80017      8.00000         0.014160     -0.000201     -0.938408
      2.77186      3.20067      8.00000         0.021193      0.009966     -1.058431
      5.54372      3.20067      8.00000        -0.011295     -0.005472     -1.480017
      5.54372      1.60033     10.26321         0.013722     -0.041821      1.191636
      2.77186      1.60033     10.26321        -0.013099      0.022851      1.008406
      6.92965      4.00083     10.26321         0.043288     -0.032566      1.179740
      4.15779      4.00083     10.26321        -0.058424      0.021383      1.116480
      8.26887      4.79567     12.75343        -0.000374      0.005540      0.002083
      5.49979      4.79009     12.66084         0.000967      0.005806      0.000603
      6.88153      2.39141     12.67717         0.000895      0.005032     -0.000467
      4.11448      2.39398     12.66551        -0.000432      0.004394     -0.000400
      8.24826      4.70287     14.77557        -0.003709      0.005067      0.001039
      0.71633      0.91411     15.39180        -0.000953      0.003025      0.001416
      1.61419      0.50374     15.41681        -0.001255      0.001309     -0.000126
 -----------------------------------------------------------------------------------
    total drift:                               -0.000832      0.000205     -0.000569


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73797929 eV

  energy  without entropy=      -84.71387402  energy(sigma->0) =      -84.72592666
 d Force = 0.2712705E-04[ 0.268E-04, 0.274E-04]  d Energy = 0.2733018E-04-0.203E-06
 d Force = 0.9583576E+00[ 0.958E+00, 0.958E+00]  d Ewald  = 0.9583576E+00-0.428E-08
 


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


    POTLOK:  cpu time      2.2859: real time      2.2864


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.166E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 248.2200
 eigenvalue spectrum of G is724.4803 15.1817126.6091126.6091


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2879: real time      0.2881
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3332: real time      0.3332
     LOOP+:  cpu time     41.8272: real time     41.8401


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0933: real time      0.0937
    SETDIJ:  cpu time      2.2009: real time      2.2037
     EDDAV:  cpu time      1.2990: real time      1.2996
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2849: real time      0.2849
    MIXING:  cpu time      0.0802: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      3.9589: real time      3.9626

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1053704E-03  (-0.1436505E-01)
 number of electron     133.0000011 magnetization       1.1204212
 augmentation part       38.4828642 magnetization       0.5782189

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010093 electrons x Angstroem
 Tr[quadrupol]      -643.366393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.232420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67728E-02    rms(broyden)= 0.67470E-02
  rms(prec ) = 0.69090E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80203652
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.11950758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70780584
  PAW double counting   =     11454.54162561   -11150.01694029
  entropy T*S    EENTRO =        -0.02410377
  eigenvalues    EBANDS =      -484.27417364
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73787395 eV

  energy without entropy =      -84.71377017  energy(sigma->0) =      -84.72582206


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




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


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.1881: real time      2.1889
     EDDAV:  cpu time      1.2887: real time      1.2892
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2712: real time      0.2712
    MIXING:  cpu time      0.0676: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9291: real time      3.9304

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1775229E-03  (-0.2006624E-03)
 number of electron     133.0000011 magnetization       1.1204996
 augmentation part       38.4830077 magnetization       0.5783001

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010041 electrons x Angstroem
 Tr[quadrupol]      -643.366666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.231229 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39454E-02    rms(broyden)= 0.39417E-02
  rms(prec ) = 0.41110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9469
  0.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80084575
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.11878028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70760185
  PAW double counting   =     11454.50981582   -11149.98498368
  entropy T*S    EENTRO =        -0.02410541
  eigenvalues    EBANDS =      -484.27382889
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805147 eV

  energy without entropy =      -84.71394606  energy(sigma->0) =      -84.72599876


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0990: real time      0.0992
    SETDIJ:  cpu time      2.1931: real time      2.1934
     EDDAV:  cpu time      1.3075: real time      1.3079
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2707: real time      0.2707
    MIXING:  cpu time      0.0873: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time      3.9583: real time      3.9592

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.8061834E-05  (-0.5826700E-05)
 number of electron     133.0000011 magnetization       1.1205421
 augmentation part       38.4827070 magnetization       0.5784520

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010347 electrons x Angstroem
 Tr[quadrupol]      -643.367517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.238276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26008E-02    rms(broyden)= 0.26005E-02
  rms(prec ) = 0.28324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0000
  1.3090  0.6910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80789195
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.13864667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70771723
  PAW double counting   =     11454.48903649   -11149.96363667
  entropy T*S    EENTRO =        -0.02411515
  eigenvalues    EBANDS =      -484.26167395
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804341 eV

  energy without entropy =      -84.71392826  energy(sigma->0) =      -84.72598583


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1152: real time      0.1153
    SETDIJ:  cpu time      2.1945: real time      2.1951
     EDDAV:  cpu time      1.2873: real time      1.2900
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2865: real time      0.2872
    MIXING:  cpu time      0.0694: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time      3.9535: real time      3.9576

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1760250E-04  (-0.1137844E-04)
 number of electron     133.0000011 magnetization       1.1206137
 augmentation part       38.4828917 magnetization       0.5781503

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009245 electrons x Angstroem
 Tr[quadrupol]      -643.366471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.212898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34942E-02    rms(broyden)= 0.34939E-02
  rms(prec ) = 0.49440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9883
  1.8419  0.8190  0.3039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78251699
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.13863576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70823862
  PAW double counting   =     11454.44320886   -11149.91796764
  entropy T*S    EENTRO =        -0.02405500
  eigenvalues    EBANDS =      -484.23675044
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806101 eV

  energy without entropy =      -84.71400601  energy(sigma->0) =      -84.72603351


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.0993
    SETDIJ:  cpu time      2.2106: real time      2.2114
     EDDAV:  cpu time      1.3296: real time      1.3318
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2732: real time      0.2734
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      3.9832: real time      3.9865

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1088012E-04  (-0.1634256E-04)
 number of electron     133.0000011 magnetization       1.1207029
 augmentation part       38.4829729 magnetization       0.5781980

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010653 electrons x Angstroem
 Tr[quadrupol]      -643.367318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26548E-02    rms(broyden)= 0.26545E-02
  rms(prec ) = 0.34771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  2.1934  0.8673  0.3716  0.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81492112
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.12603510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70798111
  PAW double counting   =     11454.42288785   -11149.89749190
  entropy T*S    EENTRO =        -0.02415267
  eigenvalues    EBANDS =      -484.28154391
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805013 eV

  energy without entropy =      -84.71389746  energy(sigma->0) =      -84.72597380


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.2375: real time      2.2384
     EDDAV:  cpu time      1.2958: real time      1.2961
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2936: real time      0.2937
    MIXING:  cpu time      0.0719: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time      3.9999: real time      4.0014

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.8532952E-05  (-0.3253849E-05)
 number of electron     133.0000011 magnetization       1.1207133
 augmentation part       38.4828423 magnetization       0.5786908

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010162 electrons x Angstroem
 Tr[quadrupol]      -643.367966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.233997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66497E-03    rms(broyden)= 0.66495E-03
  rms(prec ) = 0.69271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8715
  2.3211  0.8205  0.6847  0.3495  0.1819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80361392
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.15242278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70796270
  PAW double counting   =     11454.43038957   -11149.90481069
  entropy T*S    EENTRO =        -0.02409666
  eigenvalues    EBANDS =      -484.24406101
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804160 eV

  energy without entropy =      -84.71394494  energy(sigma->0) =      -84.72599327


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      2.2109: real time      2.2115
     EDDAV:  cpu time      1.3102: real time      1.3105
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2706: real time      0.2707
    MIXING:  cpu time      0.0867: real time      0.0867
    --------------------------------------------
      LOOP:  cpu time      3.9790: real time      3.9800

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.6131595E-06  (-0.1847218E-06)
 number of electron     133.0000011 magnetization       1.1207529
 augmentation part       38.4828212 magnetization       0.5783766

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010169 electrons x Angstroem
 Tr[quadrupol]      -643.368019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38426E-03    rms(broyden)= 0.38426E-03
  rms(prec ) = 0.41064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.3311  0.8157  0.8157  0.1840  0.4111  0.3463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80378717
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.15276085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70797008
  PAW double counting   =     11454.42302664   -11149.89735933
  entropy T*S    EENTRO =        -0.02411234
  eigenvalues    EBANDS =      -484.24397694
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804221 eV

  energy without entropy =      -84.71392987  energy(sigma->0) =      -84.72598604


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      2.1963: real time      2.1970
     EDDAV:  cpu time      1.1036: real time      1.1062
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2936: real time      0.2938
    MIXING:  cpu time      0.0854: real time      0.0855
    --------------------------------------------
      LOOP:  cpu time      3.7881: real time      3.7917

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1627413E-06  (-0.3117944E-07)
 number of electron     133.0000011 magnetization       1.1207888
 augmentation part       38.4828171 magnetization       0.5785891

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010192 electrons x Angstroem
 Tr[quadrupol]      -643.368179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22682E-03    rms(broyden)= 0.22682E-03
  rms(prec ) = 0.23915E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8383
  2.3328  0.9928  0.9928  0.6762  0.1837  0.3646  0.3251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80432598
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.15561227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70795854
  PAW double counting   =     11454.42342822   -11149.89774989
  entropy T*S    EENTRO =        -0.02410255
  eigenvalues    EBANDS =      -484.24167344
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804205 eV

  energy without entropy =      -84.71393950  energy(sigma->0) =      -84.72599077


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1099
    SETDIJ:  cpu time      2.2123: real time      2.2130
     EDDAV:  cpu time      1.0536: real time      1.0560
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2962: real time      0.2963
    MIXING:  cpu time      0.0868: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time      3.7592: real time      3.7626

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2830056E-06  (-0.1281887E-07)
 number of electron     133.0000011 magnetization       1.1208588
 augmentation part       38.4828372 magnetization       0.5785655

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010204 electrons x Angstroem
 Tr[quadrupol]      -643.368289

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16060E-03    rms(broyden)= 0.16060E-03
  rms(prec ) = 0.17063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9150
  2.3917  1.5295  1.2578  0.7972  0.1837  0.4558  0.3993  0.3046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80459004
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.15713727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70797737
  PAW double counting   =     11454.42240066   -11149.89674154
  entropy T*S    EENTRO =        -0.02410885
  eigenvalues    EBANDS =      -484.24040609
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804233 eV

  energy without entropy =      -84.71393348  energy(sigma->0) =      -84.72598790


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1115
    SETDIJ:  cpu time      2.2453: real time      2.2474
     EDDAV:  cpu time      1.0832: real time      1.0834
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2950: real time      0.2950
    MIXING:  cpu time      0.0872: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time      3.8228: real time      3.8253

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3087043E-06  (-0.1585394E-07)
 number of electron     133.0000011 magnetization       1.1208888
 augmentation part       38.4828353 magnetization       0.5786209

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010242 electrons x Angstroem
 Tr[quadrupol]      -643.368573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10393E-03    rms(broyden)= 0.10392E-03
  rms(prec ) = 0.12919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9128
  2.5193  1.8943  1.0638  0.8740  0.6098  0.1838  0.3962  0.3734  0.3006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80546339
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.16177562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70799164
  PAW double counting   =     11454.42355839   -11149.89789083
  entropy T*S    EENTRO =        -0.02410711
  eigenvalues    EBANDS =      -484.23666586
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804264 eV

  energy without entropy =      -84.71393553  energy(sigma->0) =      -84.72598908


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




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1205: real time      0.1207
    SETDIJ:  cpu time      2.1987: real time      2.1992
     EDDAV:  cpu time      1.0523: real time      1.0526
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2687: real time      0.2687
    MIXING:  cpu time      0.0876: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time      3.7284: real time      3.7295

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1404260E-06  (-0.4021979E-08)
 number of electron     133.0000011 magnetization       1.1209071
 augmentation part       38.4828275 magnetization       0.5786278

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010249 electrons x Angstroem
 Tr[quadrupol]      -643.368716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.236013 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45486E-04    rms(broyden)= 0.45483E-04
  rms(prec ) = 0.63999E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8829
  2.5473  1.8599  0.9840  0.9840  0.6831  0.5290  0.1838  0.4132  0.3446  0.2998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80562893
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.16430527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70798854
  PAW double counting   =     11454.42416493   -11149.89848299
  entropy T*S    EENTRO =        -0.02410714
  eigenvalues    EBANDS =      -484.23431314
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804278 eV

  energy without entropy =      -84.71393564  energy(sigma->0) =      -84.72598921


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




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1077
    SETDIJ:  cpu time      2.1780: real time      2.1784
     EDDAV:  cpu time      1.0402: real time      1.0411
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3264: real time      3.3278

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.7676135E-07  (-0.7264406E-09)
 number of electron     133.0000011 magnetization       1.1209071
 augmentation part       38.4828275 magnetization       0.5786278

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010250 electrons x Angstroem
 Tr[quadrupol]      -643.368784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.236029 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80564555
  Ewald energy   TEWEN  =     28525.06942400
  -Hartree energ DENC   =    -38441.16551680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70799555
  PAW double counting   =     11454.42429858   -11149.89861862
  entropy T*S    EENTRO =        -0.02410660
  eigenvalues    EBANDS =      -484.23312387
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804286 eV

  energy without entropy =      -84.71393626  energy(sigma->0) =      -84.72598956


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




 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 -73.5492       2 -73.5679       3 -73.5684       4 -73.5802       5 -73.9412
       6 -73.7792       7 -73.9297       8 -73.9438       9 -74.4350      10 -73.4718
      11 -73.5016      12 -73.4431      13 -76.5440      14 -76.9605      15 -39.8243
 
 
 
 E-fermi :   0.2403     XC(G=0):  -5.8508     alpha+bet : -5.8264

 val. band max:        0.2186817743   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2403587167   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216769424
 Fermi energy:         0.2403043055

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9851      1.00000
      2     -16.2513      1.00000
      3      -9.0131      1.00000
      4      -8.1982      1.00000
      5      -7.3780      1.00000
      6      -6.8954      1.00000
      7      -6.4411      1.00000
      8      -6.4014      1.00000
      9      -6.3939      1.00000
     10      -6.2353      1.00000
     11      -6.1726      1.00000
     12      -6.1684      1.00000
     13      -6.0241      1.00000
     14      -5.7655      1.00000
     15      -5.7383      1.00000
     16      -5.7163      1.00000
     17      -5.6702      1.00000
     18      -5.5534      1.00000
     19      -5.5189      1.00000
     20      -5.3636      1.00000
     21      -4.2156      1.00000
     22      -3.9961      1.00000
     23      -3.9632      1.00000
     24      -3.7951      1.00000
     25      -3.7772      1.00000
     26      -3.7441      1.00000
     27      -3.5887      1.00000
     28      -3.4583      1.00000
     29      -3.4563      1.00000
     30      -3.1470      1.00000
     31      -3.1356      1.00000
     32      -3.0288      1.00000
     33      -3.0240      1.00000
     34      -2.9458      1.00000
     35      -2.7257      1.00000
     36      -2.7028      1.00000
     37      -2.6612      1.00000
     38      -2.5114      1.00000
     39      -2.2176      1.00000
     40      -2.0892      1.00000
     41      -1.9826      1.00000
     42      -1.4934      1.00000
     43      -1.3386      1.00000
     44      -1.2506      1.00000
     45      -1.2455      1.00000
     46      -1.2058      1.00000
     47      -1.1976      1.00000
     48      -1.1682      1.00000
     49      -1.0056      1.00000
     50      -0.8497      1.00000
     51      -0.6110      1.00000
     52      -0.5369      1.00000
     53      -0.3872      1.00000
     54      -0.2011      1.00000
     55      -0.1739      1.00000
     56      -0.0902      1.00000
     57      -0.0266      1.00000
     58      -0.0192      1.00000
     59       0.0436      1.00000
     60       0.0779      1.00000
     61       0.2187      0.72959
     62       0.2404      0.49939
     63       0.2502      0.38955
     64       0.4167      0.00000
     65       0.4254      0.00000
     66       0.5064      0.00000
     67       0.5653      0.00000
     68       0.5675      0.00000
     69       0.5702      0.00000
     70       0.6320      0.00000
     71       1.1611      0.00000
     72       1.2404      0.00000
     73       1.3627      0.00000
     74       1.6547      0.00000
     75       2.7441      0.00000
     76       2.8874      0.00000
     77       2.9384      0.00000
     78       2.9703      0.00000
     79       2.9769      0.00000
     80       3.0151      0.00000
     81       4.5429      0.00000
     82       5.4495      0.00000
     83       5.8469      0.00000
     84       5.9805      0.00000
     85       6.0569      0.00000
     86       6.1414      0.00000
     87       6.2309      0.00000
     88       6.3028      0.00000
     89       6.4771      0.00000
     90       6.5931      0.00000
     91       6.9910      0.00000
     92       7.0650      0.00000
     93       7.8309      0.00000
     94       7.9758      0.00000
     95       8.6821      0.00000
     96       9.3552      0.00000
     97       9.6743      0.00000
     98       9.9700      0.00000
     99      10.0950      0.00000
    100      10.5206      0.00000
    101      10.7873      0.00000
    102      10.9019      0.00000
    103      11.0311      0.00000
    104      11.2431      0.00000
    105      11.3071      0.00000
    106      11.3156      0.00000
    107      11.3789      0.00000
    108      11.6909      0.00000
    109      11.7982      0.00000
    110      11.9621      0.00000
    111      12.1580      0.00000
    112      12.2087      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9842      1.00000
      2     -16.2540      1.00000
      3      -8.2223      1.00000
      4      -7.1869      1.00000
      5      -7.1361      1.00000
      6      -6.2248      1.00000
      7      -5.9126      1.00000
      8      -5.8069      1.00000
      9      -5.6627      1.00000
     10      -5.5303      1.00000
     11      -5.4456      1.00000
     12      -5.3305      1.00000
     13      -5.2947      1.00000
     14      -5.1546      1.00000
     15      -5.0992      1.00000
     16      -4.8527      1.00000
     17      -4.8294      1.00000
     18      -4.6107      1.00000
     19      -4.5381      1.00000
     20      -4.4403      1.00000
     21      -4.4121      1.00000
     22      -4.1043      1.00000
     23      -4.0706      1.00000
     24      -4.0081      1.00000
     25      -3.9713      1.00000
     26      -3.8912      1.00000
     27      -3.8435      1.00000
     28      -3.6102      1.00000
     29      -3.5315      1.00000
     30      -3.4124      1.00000
     31      -3.2699      1.00000
     32      -3.2053      1.00000
     33      -3.1694      1.00000
     34      -3.1113      1.00000
     35      -3.0191      1.00000
     36      -2.9387      1.00000
     37      -2.8783      1.00000
     38      -2.8453      1.00000
     39      -2.7779      1.00000
     40      -2.7447      1.00000
     41      -2.7181      1.00000
     42      -2.6129      1.00000
     43      -2.4789      1.00000
     44      -2.4351      1.00000
     45      -2.3597      1.00000
     46      -2.0659      1.00000
     47      -1.9872      1.00000
     48      -1.9748      1.00000
     49      -1.8900      1.00000
     50      -1.7003      1.00000
     51      -1.6697      1.00000
     52      -1.5688      1.00000
     53      -1.5605      1.00000
     54      -1.4574      1.00000
     55      -1.4114      1.00000
     56      -1.2933      1.00000
     57      -1.2740      1.00000
     58      -1.1471      1.00000
     59      -0.9763      1.00000
     60      -0.8375      1.00000
     61      -0.7342      1.00000
     62      -0.6589      1.00000
     63      -0.5988      1.00000
     64      -0.4235      1.00000
     65      -0.3052      1.00000
     66      -0.0418      1.00000
     67      -0.0098      1.00000
     68       0.1334      0.99875
     69       0.2179      0.73706
     70       0.2884      0.08683
     71       0.6740      0.00000
     72       1.6276      0.00000
     73       2.1809      0.00000
     74       2.2466      0.00000
     75       2.2848      0.00000
     76       3.0636      0.00000
     77       3.1487      0.00000
     78       4.4690      0.00000
     79       4.8158      0.00000
     80       4.9816      0.00000
     81       5.0276      0.00000
     82       5.7617      0.00000
     83       6.2709      0.00000
     84       7.0277      0.00000
     85       7.4093      0.00000
     86       7.5609      0.00000
     87       7.6232      0.00000
     88       7.6361      0.00000
     89       7.6972      0.00000
     90       8.0994      0.00000
     91       8.1567      0.00000
     92       8.1748      0.00000
     93       8.3493      0.00000
     94       8.8735      0.00000
     95       9.0810      0.00000
     96       9.5764      0.00000
     97       9.6317      0.00000
     98       9.6759      0.00000
     99       9.7670      0.00000
    100       9.9916      0.00000
    101      10.0969      0.00000
    102      10.1680      0.00000
    103      10.5515      0.00000
    104      10.7589      0.00000
    105      10.9081      0.00000
    106      11.1378      0.00000
    107      11.6209      0.00000
    108      11.6568      0.00000
    109      11.8943      0.00000
    110      12.2333      0.00000
    111      12.4697      0.00000
    112      12.6066      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9836      1.00000
      2     -16.2602      1.00000
      3      -8.2003      1.00000
      4      -7.1734      1.00000
      5      -7.1341      1.00000
      6      -6.1762      1.00000
      7      -5.9164      1.00000
      8      -5.8563      1.00000
      9      -5.5795      1.00000
     10      -5.4936      1.00000
     11      -5.4377      1.00000
     12      -5.3266      1.00000
     13      -5.3249      1.00000
     14      -5.1648      1.00000
     15      -5.1194      1.00000
     16      -4.8512      1.00000
     17      -4.8305      1.00000
     18      -4.5948      1.00000
     19      -4.5394      1.00000
     20      -4.4482      1.00000
     21      -4.4219      1.00000
     22      -4.1286      1.00000
     23      -4.0492      1.00000
     24      -4.0168      1.00000
     25      -3.9614      1.00000
     26      -3.9396      1.00000
     27      -3.8453      1.00000
     28      -3.6551      1.00000
     29      -3.5302      1.00000
     30      -3.4432      1.00000
     31      -3.2868      1.00000
     32      -3.2173      1.00000
     33      -3.1992      1.00000
     34      -3.1428      1.00000
     35      -3.0295      1.00000
     36      -2.8838      1.00000
     37      -2.8486      1.00000
     38      -2.8008      1.00000
     39      -2.7753      1.00000
     40      -2.7514      1.00000
     41      -2.7270      1.00000
     42      -2.5998      1.00000
     43      -2.5038      1.00000
     44      -2.4251      1.00000
     45      -2.3401      1.00000
     46      -2.0071      1.00000
     47      -1.9869      1.00000
     48      -1.9314      1.00000
     49      -1.8256      1.00000
     50      -1.7721      1.00000
     51      -1.6548      1.00000
     52      -1.5706      1.00000
     53      -1.5499      1.00000
     54      -1.4665      1.00000
     55      -1.4440      1.00000
     56      -1.3929      1.00000
     57      -1.2863      1.00000
     58      -1.1518      1.00000
     59      -1.1129      1.00000
     60      -0.7193      1.00000
     61      -0.7063      1.00000
     62      -0.6548      1.00000
     63      -0.6020      1.00000
     64      -0.4664      1.00000
     65      -0.2895      1.00000
     66      -0.0561      1.00000
     67       0.0046      1.00000
     68       0.1109      0.99987
     69       0.1912      0.91761
     70       0.3097      0.02489
     71       0.6451      0.00000
     72       1.6592      0.00000
     73       2.2190      0.00000
     74       2.2680      0.00000
     75       2.2959      0.00000
     76       3.1063      0.00000
     77       3.1467      0.00000
     78       4.2696      0.00000
     79       4.7639      0.00000
     80       4.9154      0.00000
     81       5.0846      0.00000
     82       5.7972      0.00000
     83       6.3924      0.00000
     84       6.8469      0.00000
     85       7.4257      0.00000
     86       7.5846      0.00000
     87       7.6468      0.00000
     88       7.6772      0.00000
     89       7.6923      0.00000
     90       7.9648      0.00000
     91       8.1348      0.00000
     92       8.2032      0.00000
     93       8.4819      0.00000
     94       8.8099      0.00000
     95       9.1629      0.00000
     96       9.5300      0.00000
     97       9.6192      0.00000
     98       9.6698      0.00000
     99       9.7552      0.00000
    100       9.9745      0.00000
    101      10.0771      0.00000
    102      10.3211      0.00000
    103      10.5354      0.00000
    104      10.7745      0.00000
    105      10.9799      0.00000
    106      11.2652      0.00000
    107      11.4905      0.00000
    108      11.7804      0.00000
    109      11.9271      0.00000
    110      12.2706      0.00000
    111      12.5510      0.00000
    112      12.6439      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9840      1.00000
      2     -16.2566      1.00000
      3      -8.2154      1.00000
      4      -7.1694      1.00000
      5      -7.1409      1.00000
      6      -6.1874      1.00000
      7      -5.8987      1.00000
      8      -5.8655      1.00000
      9      -5.6372      1.00000
     10      -5.5097      1.00000
     11      -5.4217      1.00000
     12      -5.3259      1.00000
     13      -5.2932      1.00000
     14      -5.1418      1.00000
     15      -5.1037      1.00000
     16      -4.8521      1.00000
     17      -4.8286      1.00000
     18      -4.6150      1.00000
     19      -4.5458      1.00000
     20      -4.4525      1.00000
     21      -4.4125      1.00000
     22      -4.0984      1.00000
     23      -4.0751      1.00000
     24      -4.0121      1.00000
     25      -3.9683      1.00000
     26      -3.9184      1.00000
     27      -3.8562      1.00000
     28      -3.6233      1.00000
     29      -3.5397      1.00000
     30      -3.4259      1.00000
     31      -3.2850      1.00000
     32      -3.2097      1.00000
     33      -3.1850      1.00000
     34      -3.1317      1.00000
     35      -3.0202      1.00000
     36      -2.8804      1.00000
     37      -2.8611      1.00000
     38      -2.8405      1.00000
     39      -2.7792      1.00000
     40      -2.7589      1.00000
     41      -2.7332      1.00000
     42      -2.6025      1.00000
     43      -2.4919      1.00000
     44      -2.4363      1.00000
     45      -2.3428      1.00000
     46      -2.0590      1.00000
     47      -1.9857      1.00000
     48      -1.9713      1.00000
     49      -1.8482      1.00000
     50      -1.6945      1.00000
     51      -1.6374      1.00000
     52      -1.5860      1.00000
     53      -1.5591      1.00000
     54      -1.4577      1.00000
     55      -1.4219      1.00000
     56      -1.3945      1.00000
     57      -1.2812      1.00000
     58      -1.1541      1.00000
     59      -1.0911      1.00000
     60      -0.7525      1.00000
     61      -0.6999      1.00000
     62      -0.6430      1.00000
     63      -0.5954      1.00000
     64      -0.4348      1.00000
     65      -0.3340      1.00000
     66      -0.0409      1.00000
     67       0.0113      1.00000
     68       0.1232      0.99954
     69       0.2085      0.81598
     70       0.3009      0.04319
     71       0.6229      0.00000
     72       1.6986      0.00000
     73       2.1751      0.00000
     74       2.2376      0.00000
     75       2.2915      0.00000
     76       3.0883      0.00000
     77       3.1568      0.00000
     78       4.4057      0.00000
     79       4.6770      0.00000
     80       4.9252      0.00000
     81       5.1174      0.00000
     82       5.6578      0.00000
     83       6.3508      0.00000
     84       6.9516      0.00000
     85       7.4855      0.00000
     86       7.5322      0.00000
     87       7.5982      0.00000
     88       7.6478      0.00000
     89       7.7079      0.00000
     90       8.0390      0.00000
     91       8.1644      0.00000
     92       8.1953      0.00000
     93       8.5350      0.00000
     94       8.9141      0.00000
     95       9.1260      0.00000
     96       9.5080      0.00000
     97       9.6398      0.00000
     98       9.7674      0.00000
     99       9.8244      0.00000
    100       9.9957      0.00000
    101      10.0497      0.00000
    102      10.3468      0.00000
    103      10.5254      0.00000
    104      10.8094      0.00000
    105      11.0655      0.00000
    106      11.2874      0.00000
    107      11.5374      0.00000
    108      11.6419      0.00000
    109      11.7363      0.00000
    110      12.2300      0.00000
    111      12.5080      0.00000
    112      12.5992      0.00000
 Fermi energy:         0.2403043055

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9782      1.00000
      2     -16.2398      1.00000
      3      -8.9979      1.00000
      4      -8.1922      1.00000
      5      -7.3707      1.00000
      6      -6.8500      1.00000
      7      -6.3735      1.00000
      8      -6.3193      1.00000
      9      -6.3072      1.00000
     10      -6.2047      1.00000
     11      -6.1408      1.00000
     12      -6.1355      1.00000
     13      -6.0026      1.00000
     14      -5.7444      1.00000
     15      -5.7196      1.00000
     16      -5.6845      1.00000
     17      -5.6509      1.00000
     18      -5.4966      1.00000
     19      -5.4636      1.00000
     20      -5.3281      1.00000
     21      -4.1981      1.00000
     22      -3.9733      1.00000
     23      -3.9408      1.00000
     24      -3.7322      1.00000
     25      -3.7163      1.00000
     26      -3.6787      1.00000
     27      -3.5026      1.00000
     28      -3.3409      1.00000
     29      -3.3371      1.00000
     30      -3.1003      1.00000
     31      -3.0840      1.00000
     32      -2.9984      1.00000
     33      -2.9959      1.00000
     34      -2.9044      1.00000
     35      -2.6626      1.00000
     36      -2.6334      1.00000
     37      -2.6089      1.00000
     38      -2.4807      1.00000
     39      -2.1886      1.00000
     40      -2.0643      1.00000
     41      -1.9540      1.00000
     42      -1.4586      1.00000
     43      -1.2621      1.00000
     44      -1.2061      1.00000
     45      -1.1785      1.00000
     46      -1.1553      1.00000
     47      -1.1375      1.00000
     48      -1.1238      1.00000
     49      -0.9320      1.00000
     50      -0.8105      1.00000
     51      -0.5775      1.00000
     52      -0.5116      1.00000
     53      -0.3489      1.00000
     54      -0.1326      1.00000
     55      -0.1094      1.00000
     56      -0.0383      1.00000
     57       0.0219      1.00000
     58       0.0291      1.00000
     59       0.1047      0.99994
     60       0.1432      0.99698
     61       0.3669      0.00017
     62       0.3730      0.00009
     63       0.3832      0.00003
     64       0.4578      0.00000
     65       0.4598      0.00000
     66       0.5579      0.00000
     67       0.6052      0.00000
     68       0.6443      0.00000
     69       0.6502      0.00000
     70       0.6585      0.00000
     71       1.1772      0.00000
     72       1.2468      0.00000
     73       1.3714      0.00000
     74       1.6702      0.00000
     75       2.7801      0.00000
     76       2.9340      0.00000
     77       2.9860      0.00000
     78       3.0026      0.00000
     79       3.0116      0.00000
     80       3.0654      0.00000
     81       4.5506      0.00000
     82       5.4697      0.00000
     83       5.8622      0.00000
     84       6.0024      0.00000
     85       6.0863      0.00000
     86       6.2002      0.00000
     87       6.2687      0.00000
     88       6.3294      0.00000
     89       6.5330      0.00000
     90       6.6421      0.00000
     91       7.0425      0.00000
     92       7.1144      0.00000
     93       7.8696      0.00000
     94       8.0068      0.00000
     95       8.7256      0.00000
     96       9.3701      0.00000
     97       9.6868      0.00000
     98       9.9848      0.00000
     99      10.1139      0.00000
    100      10.5322      0.00000
    101      10.8128      0.00000
    102      10.9217      0.00000
    103      11.0455      0.00000
    104      11.2631      0.00000
    105      11.3178      0.00000
    106      11.3240      0.00000
    107      11.4027      0.00000
    108      11.7097      0.00000
    109      11.8163      0.00000
    110      11.9853      0.00000
    111      12.1838      0.00000
    112      12.2448      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9774      1.00000
      2     -16.2425      1.00000
      3      -8.2168      1.00000
      4      -7.1672      1.00000
      5      -7.1143      1.00000
      6      -6.2142      1.00000
      7      -5.8936      1.00000
      8      -5.7857      1.00000
      9      -5.6383      1.00000
     10      -5.4779      1.00000
     11      -5.3915      1.00000
     12      -5.2860      1.00000
     13      -5.2572      1.00000
     14      -5.1084      1.00000
     15      -5.0557      1.00000
     16      -4.7676      1.00000
     17      -4.7309      1.00000
     18      -4.5524      1.00000
     19      -4.4958      1.00000
     20      -4.4074      1.00000
     21      -4.3747      1.00000
     22      -4.0736      1.00000
     23      -3.9997      1.00000
     24      -3.9447      1.00000
     25      -3.9187      1.00000
     26      -3.8348      1.00000
     27      -3.7800      1.00000
     28      -3.5649      1.00000
     29      -3.4778      1.00000
     30      -3.3830      1.00000
     31      -3.2325      1.00000
     32      -3.1569      1.00000
     33      -3.1429      1.00000
     34      -3.0671      1.00000
     35      -2.9930      1.00000
     36      -2.8989      1.00000
     37      -2.8378      1.00000
     38      -2.8144      1.00000
     39      -2.7407      1.00000
     40      -2.7082      1.00000
     41      -2.6899      1.00000
     42      -2.5651      1.00000
     43      -2.4335      1.00000
     44      -2.3672      1.00000
     45      -2.2815      1.00000
     46      -2.0160      1.00000
     47      -1.8944      1.00000
     48      -1.8688      1.00000
     49      -1.8439      1.00000
     50      -1.6538      1.00000
     51      -1.6360      1.00000
     52      -1.5413      1.00000
     53      -1.4989      1.00000
     54      -1.4221      1.00000
     55      -1.3574      1.00000
     56      -1.2503      1.00000
     57      -1.2341      1.00000
     58      -1.0889      1.00000
     59      -0.9138      1.00000
     60      -0.7895      1.00000
     61      -0.6742      1.00000
     62      -0.6118      1.00000
     63      -0.5162      1.00000
     64      -0.3709      1.00000
     65      -0.2487      1.00000
     66       0.0115      1.00000
     67       0.0486      1.00000
     68       0.2040      0.84799
     69       0.3395      0.00251
     70       0.3791      0.00004
     71       0.7213      0.00000
     72       1.6771      0.00000
     73       2.2334      0.00000
     74       2.3189      0.00000
     75       2.3464      0.00000
     76       3.0852      0.00000
     77       3.1849      0.00000
     78       4.4894      0.00000
     79       4.8377      0.00000
     80       5.0164      0.00000
     81       5.0566      0.00000
     82       5.7918      0.00000
     83       6.2821      0.00000
     84       7.0551      0.00000
     85       7.4274      0.00000
     86       7.5966      0.00000
     87       7.6551      0.00000
     88       7.6589      0.00000
     89       7.7328      0.00000
     90       8.1364      0.00000
     91       8.1911      0.00000
     92       8.2219      0.00000
     93       8.3797      0.00000
     94       8.9081      0.00000
     95       9.1050      0.00000
     96       9.5962      0.00000
     97       9.6693      0.00000
     98       9.7079      0.00000
     99       9.7960      0.00000
    100      10.0131      0.00000
    101      10.1248      0.00000
    102      10.1922      0.00000
    103      10.5648      0.00000
    104      10.7819      0.00000
    105      10.9685      0.00000
    106      11.1963      0.00000
    107      11.6387      0.00000
    108      11.6845      0.00000
    109      11.9244      0.00000
    110      12.2646      0.00000
    111      12.5001      0.00000
    112      12.6380      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9767      1.00000
      2     -16.2487      1.00000
      3      -8.1947      1.00000
      4      -7.1545      1.00000
      5      -7.1126      1.00000
      6      -6.1652      1.00000
      7      -5.8961      1.00000
      8      -5.8390      1.00000
      9      -5.5508      1.00000
     10      -5.4517      1.00000
     11      -5.3782      1.00000
     12      -5.2917      1.00000
     13      -5.2800      1.00000
     14      -5.1224      1.00000
     15      -5.0741      1.00000
     16      -4.7642      1.00000
     17      -4.7261      1.00000
     18      -4.5409      1.00000
     19      -4.4937      1.00000
     20      -4.4124      1.00000
     21      -4.3839      1.00000
     22      -4.1026      1.00000
     23      -3.9850      1.00000
     24      -3.9473      1.00000
     25      -3.9171      1.00000
     26      -3.8782      1.00000
     27      -3.7783      1.00000
     28      -3.6118      1.00000
     29      -3.4834      1.00000
     30      -3.3969      1.00000
     31      -3.2620      1.00000
     32      -3.1841      1.00000
     33      -3.1491      1.00000
     34      -3.0904      1.00000
     35      -3.0006      1.00000
     36      -2.8415      1.00000
     37      -2.8133      1.00000
     38      -2.7658      1.00000
     39      -2.7414      1.00000
     40      -2.7208      1.00000
     41      -2.6923      1.00000
     42      -2.5573      1.00000
     43      -2.4612      1.00000
     44      -2.3594      1.00000
     45      -2.2649      1.00000
     46      -1.9239      1.00000
     47      -1.8799      1.00000
     48      -1.8538      1.00000
     49      -1.7942      1.00000
     50      -1.7333      1.00000
     51      -1.6016      1.00000
     52      -1.5478      1.00000
     53      -1.4902      1.00000
     54      -1.4272      1.00000
     55      -1.4096      1.00000
     56      -1.3434      1.00000
     57      -1.2376      1.00000
     58      -1.0964      1.00000
     59      -1.0552      1.00000
     60      -0.6627      1.00000
     61      -0.6225      1.00000
     62      -0.6048      1.00000
     63      -0.5541      1.00000
     64      -0.4104      1.00000
     65      -0.2295      1.00000
     66      -0.0089      1.00000
     67       0.0669      1.00000
     68       0.1779      0.96131
     69       0.3122      0.02102
     70       0.3939      0.00001
     71       0.7044      0.00000
     72       1.7090      0.00000
     73       2.2736      0.00000
     74       2.3364      0.00000
     75       2.3533      0.00000
     76       3.1354      0.00000
     77       3.1742      0.00000
     78       4.2841      0.00000
     79       4.7897      0.00000
     80       4.9512      0.00000
     81       5.1152      0.00000
     82       5.8235      0.00000
     83       6.4062      0.00000
     84       6.8666      0.00000
     85       7.4428      0.00000
     86       7.6025      0.00000
     87       7.6875      0.00000
     88       7.7206      0.00000
     89       7.7283      0.00000
     90       8.0291      0.00000
     91       8.1589      0.00000
     92       8.2260      0.00000
     93       8.5109      0.00000
     94       8.8443      0.00000
     95       9.1949      0.00000
     96       9.5622      0.00000
     97       9.6602      0.00000
     98       9.6901      0.00000
     99       9.7833      0.00000
    100      10.0007      0.00000
    101      10.1020      0.00000
    102      10.3442      0.00000
    103      10.5518      0.00000
    104      10.7958      0.00000
    105      11.0297      0.00000
    106      11.3260      0.00000
    107      11.5282      0.00000
    108      11.7997      0.00000
    109      11.9490      0.00000
    110      12.3015      0.00000
    111      12.5907      0.00000
    112      12.6734      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9771      1.00000
      2     -16.2451      1.00000
      3      -8.2100      1.00000
      4      -7.1492      1.00000
      5      -7.1198      1.00000
      6      -6.1766      1.00000
      7      -5.8824      1.00000
      8      -5.8402      1.00000
      9      -5.6138      1.00000
     10      -5.4552      1.00000
     11      -5.3707      1.00000
     12      -5.2809      1.00000
     13      -5.2568      1.00000
     14      -5.0972      1.00000
     15      -5.0611      1.00000
     16      -4.7667      1.00000
     17      -4.7287      1.00000
     18      -4.5564      1.00000
     19      -4.5050      1.00000
     20      -4.4187      1.00000
     21      -4.3752      1.00000
     22      -4.0687      1.00000
     23      -4.0053      1.00000
     24      -3.9398      1.00000
     25      -3.9276      1.00000
     26      -3.8603      1.00000
     27      -3.7904      1.00000
     28      -3.5825      1.00000
     29      -3.4876      1.00000
     30      -3.3819      1.00000
     31      -3.2564      1.00000
     32      -3.1749      1.00000
     33      -3.1422      1.00000
     34      -3.0790      1.00000
     35      -2.9933      1.00000
     36      -2.8390      1.00000
     37      -2.8269      1.00000
     38      -2.8098      1.00000
     39      -2.7423      1.00000
     40      -2.7241      1.00000
     41      -2.7005      1.00000
     42      -2.5573      1.00000
     43      -2.4486      1.00000
     44      -2.3684      1.00000
     45      -2.2684      1.00000
     46      -2.0057      1.00000
     47      -1.8913      1.00000
     48      -1.8587      1.00000
     49      -1.8147      1.00000
     50      -1.6489      1.00000
     51      -1.5936      1.00000
     52      -1.5328      1.00000
     53      -1.5223      1.00000
     54      -1.4230      1.00000
     55      -1.3681      1.00000
     56      -1.3618      1.00000
     57      -1.2313      1.00000
     58      -1.0972      1.00000
     59      -1.0350      1.00000
     60      -0.6945      1.00000
     61      -0.6387      1.00000
     62      -0.5883      1.00000
     63      -0.5364      1.00000
     64      -0.3735      1.00000
     65      -0.2733      1.00000
     66       0.0097      1.00000
     67       0.0704      1.00000
     68       0.1905      0.92069
     69       0.3273      0.00696
     70       0.3908      0.00001
     71       0.6755      0.00000
     72       1.7490      0.00000
     73       2.2174      0.00000
     74       2.3178      0.00000
     75       2.3522      0.00000
     76       3.1141      0.00000
     77       3.1878      0.00000
     78       4.4239      0.00000
     79       4.7031      0.00000
     80       4.9544      0.00000
     81       5.1445      0.00000
     82       5.6903      0.00000
     83       6.3670      0.00000
     84       6.9730      0.00000
     85       7.5013      0.00000
     86       7.5505      0.00000
     87       7.6366      0.00000
     88       7.6850      0.00000
     89       7.7557      0.00000
     90       8.1029      0.00000
     91       8.1871      0.00000
     92       8.2191      0.00000
     93       8.5597      0.00000
     94       8.9522      0.00000
     95       9.1600      0.00000
     96       9.5284      0.00000
     97       9.6695      0.00000
     98       9.8135      0.00000
     99       9.8494      0.00000
    100      10.0216      0.00000
    101      10.0721      0.00000
    102      10.3725      0.00000
    103      10.5376      0.00000
    104      10.8316      0.00000
    105      11.1234      0.00000
    106      11.3379      0.00000
    107      11.5708      0.00000
    108      11.6657      0.00000
    109      11.7568      0.00000
    110      12.2608      0.00000
    111      12.5407      0.00000
    112      12.6398      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.008  -0.043  -0.188  -0.003  -1.706  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.618   0.077  -0.072  -0.201  -0.003  -2.683  -0.049   0.048   0.032   0.029  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.490   0.112  -0.028   0.031  -0.050  -2.938  -0.073   0.020   1.052  -0.175  -0.003  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.565   0.005   0.025   0.048  -0.071  -2.647  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.201  -0.028   0.005   2.547   0.003   0.020   0.018  -0.003  -1.711  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.683  -0.050   0.048   0.020   0.002   2.633   0.033  -0.033   0.100  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.049  -2.938  -0.071   0.018  -0.020   0.033   3.166   0.047  -0.013  -0.838   0.082   0.002   0.415   0.001  -0.000
  0.010   0.048  -0.073  -2.647  -0.003   0.105  -0.033   0.047   2.608   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.020  -0.001  -1.711  -0.002   0.100  -0.013   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.003  -0.001  -0.059  -0.001   0.266   0.002   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.022   0.141   0.025   0.058  -0.116  -0.013  -0.086  -0.015  -0.039   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.065   0.011   0.030   0.014  -0.015  -0.036  -0.007  -0.019  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.141   0.011   0.190   0.006   0.088  -0.095  -0.007  -0.111  -0.004  -0.059   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.030   0.006   0.087   0.007  -0.017  -0.019  -0.004  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.088   0.007   0.119  -0.039  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.095  -0.017  -0.039   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.036  -0.007  -0.019  -0.008   0.009   0.015   0.004   0.012   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.004  -0.054   0.056   0.004   0.059   0.002   0.035  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.019  -0.004  -0.050  -0.004   0.009   0.012   0.002   0.025   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.039  -0.009  -0.059  -0.005  -0.072   0.026   0.005   0.035   0.003   0.038  -0.007   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.007  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.114        -0.026
    CHARGE:  cpu time      0.4164: real time      0.4165
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.9205: real time      1.9209
    STRESS:  cpu time      3.3451: real time      3.3458
    FORCOR:  cpu time      0.0445: real time      0.0445
    FORHAR:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0937: real time      0.0938
    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   289.56963   289.56963   289.56963
  Ewald   35313.56785 35306.30391-42094.81779   129.10632   104.02656   100.64672
  Hartree 37503.91607 37521.82479-36584.55597    77.17485    53.66786    47.92476
  E(xc)    -592.07252  -592.21620  -598.17223     0.18047     0.21217     0.21785
  Local  -75135.73463-75153.87749 76235.20149  -192.63022  -145.88397  -135.78104
  n-local    -3.41923    -2.05848    -3.82768     3.94712     1.37548     1.35465
  augment   629.33740   629.14476   672.96860    -2.50327    -1.20075    -1.53247
  Kinetic  1975.41538  1981.64010  2093.59549   -15.61242   -12.10237   -12.89974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42005   -19.66897     9.96155    -0.33714     0.09497    -0.06927
  in kB     -56.95275   -57.68277    29.21402    -0.98873     0.27853    -0.20314
  external pressure =      -28.47 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.348E-01 0.192E+04   -.139E+00 -.436E-01 -.192E+04   0.922E-02 0.431E-02 -.120E+01   0.854E-05 0.473E-05 -.108E-02
   -.667E-01 0.817E-01 0.192E+04   0.138E+00 -.854E-01 -.192E+04   -.564E-01 0.314E-02 -.110E+01   -.105E-04 0.136E-04 -.109E-02
   0.767E-01 -.102E+00 0.192E+04   -.375E-01 0.145E+00 -.192E+04   -.180E-01 -.337E-01 -.128E+01   0.876E-05 -.140E-04 -.109E-02
   -.705E-02 0.103E-01 0.192E+04   0.346E-01 -.159E-01 -.192E+04   -.388E-01 -.531E-03 -.207E+01   -.822E-05 -.363E-05 -.112E-02
   0.500E+00 0.243E+01 0.216E+03   -.508E+00 -.273E+01 -.215E+03   0.213E-01 0.259E+00 0.101E+01   -.153E-04 -.671E-04 -.198E-02
   0.478E+00 -.920E+00 0.216E+03   -.431E+00 0.896E+00 -.216E+03   -.601E-01 0.471E-01 0.105E+01   0.155E-04 -.481E-04 -.198E-02
   -.256E+01 -.588E+00 0.214E+03   0.287E+01 0.804E+00 -.214E+03   -.261E+00 -.247E+00 0.100E+01   0.211E-05 0.403E-04 -.197E-02
   0.340E+01 -.600E+00 0.216E+03   -.361E+01 0.737E+00 -.216E+03   0.153E+00 -.115E+00 0.998E+00   -.228E-05 0.243E-04 -.195E-02
   0.157E+02 0.126E+02 -.133E+04   -.157E+02 -.126E+02 0.134E+04   -.279E-01 -.540E-01 -.108E+01   -.493E-04 0.623E-03 -.891E-03
   -.133E+02 0.440E+01 -.145E+04   0.133E+02 -.449E+01 0.145E+04   0.742E-01 0.927E-01 0.357E+00   -.301E-04 0.363E-03 -.102E-02
   -.788E+01 -.177E+02 -.145E+04   0.782E+01 0.179E+02 0.145E+04   0.611E-01 -.165E+00 0.116E+01   -.635E-04 0.262E-03 -.110E-02
   0.579E+01 -.681E+00 -.146E+04   -.575E+01 0.681E+00 0.146E+04   -.400E-01 0.393E-02 0.772E+00   -.120E-04 0.260E-03 -.110E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.236E+02 0.284E+02 -.662E+01   -.104E-03 -.799E-04 0.323E-03
   -.707E+02 -.162E+03 -.135E+04   0.532E+02 0.204E+03 0.136E+04   0.175E+02 -.413E+02 -.155E+02   -.819E-05 -.594E-04 0.627E-03
   -.872E+02 0.263E+02 -.218E+03   0.946E+02 -.296E+02 0.218E+03   -.741E+01 0.326E+01 -.293E+00   0.497E-04 -.241E-04 0.122E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.984E+01 0.228E+02   -.284E-13 0.320E-13 -.171E-12   0.335E+02 -.984E+01 -.228E+02   -.219E-03 0.129E-02 -.153E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004752     -0.004518     -1.023347
      4.15779      0.80017      8.00000         0.014467     -0.000549     -0.938186
      2.77186      3.20067      8.00000         0.021224      0.009308     -1.058536
      5.54372      3.20067      8.00000        -0.011179     -0.006116     -1.480234
      5.54372      1.60033     10.26321         0.013575     -0.041292      1.193259
      2.77186      1.60033     10.26321        -0.013016      0.023462      1.008374
      6.92965      4.00083     10.26321         0.043225     -0.031748      1.179961
      4.15779      4.00083     10.26321        -0.058386      0.022292      1.116414
      8.26875      4.79804     12.75369        -0.000329      0.004890      0.001664
      5.49963      4.79233     12.66097         0.000653      0.005263      0.000582
      6.88136      2.39368     12.67714         0.000895      0.004948     -0.000523
      4.11425      2.39620     12.66549         0.000084      0.004629     -0.000438
      8.24786      4.70486     14.77584        -0.004121      0.005076      0.000958
      0.71642      0.91541     15.39262        -0.000553      0.002516      0.000849
      1.61384      0.50413     15.41845        -0.001786      0.001840     -0.000798
 -----------------------------------------------------------------------------------
    total drift:                               -0.000731      0.000063     -0.000458


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73804286 eV

  energy  without entropy=      -84.71393626  energy(sigma->0) =      -84.72598956
 d Force = 0.6325930E-04[ 0.611E-04, 0.654E-04]  d Energy = 0.6356135E-04-0.302E-06
 d Force = 0.2234610E+01[ 0.223E+01, 0.223E+01]  d Ewald  = 0.2234610E+01-0.684E-07
 


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


    POTLOK:  cpu time      2.3379: real time      2.3383


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.155E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 235.5341
 eigenvalue spectrum of G is340.0786340.0786130.9897130.9897


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


      MLFF:  cpu time      0.0007: real time      0.0014
    WAVPRE:  cpu time      0.2788: real time      0.2789
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2899: real time      0.2899
     LOOP+:  cpu time     57.3497: real time     57.3815


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0872: real time      0.0873
    SETDIJ:  cpu time      2.1746: real time      2.1751
     EDDAV:  cpu time      1.2662: real time      1.2664
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2669: real time      0.2670
    MIXING:  cpu time      0.0805: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time      3.8760: real time      3.8769

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3963339E-03  (-0.4259159E-01)
 number of electron     133.0000012 magnetization       1.1210499
 augmentation part       38.4829347 magnetization       0.5783591

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010256 electrons x Angstroem
 Tr[quadrupol]      -643.611712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.236238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11493E-01    rms(broyden)= 0.11449E-01
  rms(prec ) = 0.11726E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80585402
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.56993316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70613925
  PAW double counting   =     11454.42489306   -11149.89921725
  entropy T*S    EENTRO =        -0.02410308
  eigenvalues    EBANDS =      -484.21157828
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73764645 eV

  energy without entropy =      -84.71354337  energy(sigma->0) =      -84.72559491


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




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


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      2.1751: real time      2.1757
     EDDAV:  cpu time      1.2823: real time      1.2825
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2694: real time      0.2695
    MIXING:  cpu time      0.0670: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time      3.9028: real time      3.9038

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5267911E-03  (-0.5901788E-03)
 number of electron     133.0000012 magnetization       1.1211921
 augmentation part       38.4832389 magnetization       0.5784519

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010161 electrons x Angstroem
 Tr[quadrupol]      -643.612074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67493E-02    rms(broyden)= 0.67429E-02
  rms(prec ) = 0.70367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9403
  0.9403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80366863
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.56725225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70586500
  PAW double counting   =     11454.40565363   -11149.87988730
  entropy T*S    EENTRO =        -0.02410970
  eigenvalues    EBANDS =      -484.21241022
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817324 eV

  energy without entropy =      -84.71406354  energy(sigma->0) =      -84.72611839


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0987
    SETDIJ:  cpu time      2.1792: real time      2.1797
     EDDAV:  cpu time      1.3438: real time      1.3442
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2696: real time      0.2697
    MIXING:  cpu time      0.0679: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time      3.9597: real time      3.9608

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2582417E-04  (-0.1705541E-04)
 number of electron     133.0000012 magnetization       1.1212388
 augmentation part       38.4826804 magnetization       0.5788328

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010672 electrons x Angstroem
 Tr[quadrupol]      -643.613632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44560E-02    rms(broyden)= 0.44556E-02
  rms(prec ) = 0.48342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9914
  1.2966  0.6862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81542700
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.60468988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70605859
  PAW double counting   =     11454.37318057   -11149.84643427
  entropy T*S    EENTRO =        -0.02411749
  eigenvalues    EBANDS =      -484.18787091
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814741 eV

  energy without entropy =      -84.71402992  energy(sigma->0) =      -84.72608867


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0985: real time      0.0986
    SETDIJ:  cpu time      2.2063: real time      2.2068
     EDDAV:  cpu time      1.2944: real time      1.2948
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2702: real time      0.2702
    MIXING:  cpu time      0.0691: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time      3.9392: real time      3.9401

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4645785E-04  (-0.3114453E-04)
 number of electron     133.0000012 magnetization       1.1213771
 augmentation part       38.4830310 magnetization       0.5779890

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008861 electrons x Angstroem
 Tr[quadrupol]      -643.611743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58025E-02    rms(broyden)= 0.58020E-02
  rms(prec ) = 0.81653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9965
  1.8562  0.8202  0.3131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77372663
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.60094805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70697014
  PAW double counting   =     11454.28886946   -11149.76244490
  entropy T*S    EENTRO =        -0.02403763
  eigenvalues    EBANDS =      -484.15062849
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73819387 eV

  energy without entropy =      -84.71415624  energy(sigma->0) =      -84.72617506


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0990: real time      0.0991
    SETDIJ:  cpu time      2.1776: real time      2.1780
     EDDAV:  cpu time      1.2817: real time      1.2826
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2708: real time      0.2708
    MIXING:  cpu time      0.0696: real time      0.0696
    --------------------------------------------
      LOOP:  cpu time      3.8993: real time      3.9008

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2674967E-04  (-0.4731624E-04)
 number of electron     133.0000012 magnetization       1.1215352
 augmentation part       38.4831472 magnetization       0.5782869

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011258 electrons x Angstroem
 Tr[quadrupol]      -643.613296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.259316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46377E-02    rms(broyden)= 0.46372E-02
  rms(prec ) = 0.61343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9018
  2.1900  0.8654  0.3664  0.1855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82892828
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.58262685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70652588
  PAW double counting   =     11454.25471375   -11149.72802964
  entropy T*S    EENTRO =        -0.02419240
  eigenvalues    EBANDS =      -484.22378511
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73816712 eV

  energy without entropy =      -84.71397472  energy(sigma->0) =      -84.72607092


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0975: real time      0.0976
    SETDIJ:  cpu time      2.1819: real time      2.1823
     EDDAV:  cpu time      1.2901: real time      1.2904
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2974: real time      0.2974
    MIXING:  cpu time      0.0710: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time      3.9385: real time      3.9394

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2704206E-04  (-0.1033822E-04)
 number of electron     133.0000012 magnetization       1.1215432
 augmentation part       38.4829177 magnetization       0.5792268

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010357 electrons x Angstroem
 Tr[quadrupol]      -643.614378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.238556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12179E-02    rms(broyden)= 0.12179E-02
  rms(prec ) = 0.12705E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8665
  2.3187  0.8287  0.6589  0.3446  0.1818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80817182
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.62877818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70651318
  PAW double counting   =     11454.26647093   -11149.73950029
  entropy T*S    EENTRO =        -0.02408666
  eigenvalues    EBANDS =      -484.15722986
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814008 eV

  energy without entropy =      -84.71405342  energy(sigma->0) =      -84.72609675


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1117
    SETDIJ:  cpu time      2.1823: real time      2.1827
     EDDAV:  cpu time      1.3589: real time      1.3594
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2703: real time      0.2704
    MIXING:  cpu time      0.0856: real time      0.0856
    --------------------------------------------
      LOOP:  cpu time      4.0093: real time      4.0103

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1396977E-05  (-0.5812232E-06)
 number of electron     133.0000012 magnetization       1.1216096
 augmentation part       38.4828842 magnetization       0.5786080

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010386 electrons x Angstroem
 Tr[quadrupol]      -643.614449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68870E-03    rms(broyden)= 0.68869E-03
  rms(prec ) = 0.73446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.3292  0.8097  0.8097  0.1840  0.4038  0.3398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80883460
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.62851816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70651712
  PAW double counting   =     11454.25215994   -11149.72503986
  entropy T*S    EENTRO =        -0.02412031
  eigenvalues    EBANDS =      -484.15827380
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814148 eV

  energy without entropy =      -84.71402117  energy(sigma->0) =      -84.72608132


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      2.1936: real time      2.1941
     EDDAV:  cpu time      1.3657: real time      1.3661
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2753: real time      0.2754
    MIXING:  cpu time      0.0875: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time      4.0319: real time      4.0328

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.4518151E-06  (-0.9761833E-07)
 number of electron     133.0000012 magnetization       1.1216695
 augmentation part       38.4828764 magnetization       0.5789734

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010424 electrons x Angstroem
 Tr[quadrupol]      -643.614722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38904E-03    rms(broyden)= 0.38904E-03
  rms(prec ) = 0.41053E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8339
  2.3310  0.9855  0.9855  0.6651  0.1837  0.3684  0.3180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80971701
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.63341950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70649313
  PAW double counting   =     11454.25173746   -11149.72459207
  entropy T*S    EENTRO =        -0.02410209
  eigenvalues    EBANDS =      -484.15427394
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814102 eV

  energy without entropy =      -84.71403893  energy(sigma->0) =      -84.72608998


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




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      2.1883: real time      2.1890
     EDDAV:  cpu time      1.2654: real time      1.2658
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2672: real time      0.2673
    MIXING:  cpu time      0.0841: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      3.9179: real time      3.9191

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5734328E-06  (-0.3726532E-07)
 number of electron     133.0000012 magnetization       1.1217886
 augmentation part       38.4829104 magnetization       0.5789451

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010445 electrons x Angstroem
 Tr[quadrupol]      -643.614908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27030E-03    rms(broyden)= 0.27030E-03
  rms(prec ) = 0.28816E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9152
  2.3959  1.5396  1.2438  0.7971  0.1837  0.4611  0.3984  0.3018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81020974
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.63615949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70652692
  PAW double counting   =     11454.24977479   -11149.72266367
  entropy T*S    EENTRO =        -0.02411263
  eigenvalues    EBANDS =      -484.15201625
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814160 eV

  energy without entropy =      -84.71402897  energy(sigma->0) =      -84.72608528


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




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1087
    SETDIJ:  cpu time      2.1584: real time      2.1589
     EDDAV:  cpu time      1.3484: real time      1.3487
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2715: real time      0.2716
    MIXING:  cpu time      0.0889: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time      3.9763: real time      3.9773

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.7172857E-06  (-0.4357353E-07)
 number of electron     133.0000012 magnetization       1.1218379
 augmentation part       38.4829100 magnetization       0.5790305

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010507 electrons x Angstroem
 Tr[quadrupol]      -643.615388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17082E-03    rms(broyden)= 0.17081E-03
  rms(prec ) = 0.21002E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9116
  2.5251  1.8963  1.0379  0.8893  0.5970  0.1838  0.4053  0.3710  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81163544
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.64417044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70655638
  PAW double counting   =     11454.25194101   -11149.72481784
  entropy T*S    EENTRO =        -0.02410968
  eigenvalues    EBANDS =      -484.14547616
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814231 eV

  energy without entropy =      -84.71403264  energy(sigma->0) =      -84.72608748


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




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1077
    SETDIJ:  cpu time      2.1590: real time      2.1596
     EDDAV:  cpu time      1.0653: real time      1.0656
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2669: real time      0.2669
    MIXING:  cpu time      0.0870: real time      0.0871
    --------------------------------------------
      LOOP:  cpu time      3.6866: real time      3.6875

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2977104E-06  (-0.7503162E-08)
 number of electron     133.0000012 magnetization       1.1218676
 augmentation part       38.4828956 magnetization       0.5790467

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010522 electrons x Angstroem
 Tr[quadrupol]      -643.615630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76079E-04    rms(broyden)= 0.76072E-04
  rms(prec ) = 0.10667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8809
  2.5473  1.8599  0.9825  0.9825  0.6751  0.5235  0.1838  0.4115  0.3434  0.2994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81196694
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.64849930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70654834
  PAW double counting   =     11454.25306244   -11149.72591349
  entropy T*S    EENTRO =        -0.02410963
  eigenvalues    EBANDS =      -484.14149690
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814261 eV

  energy without entropy =      -84.71403298  energy(sigma->0) =      -84.72608780


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




--------------------------------------- Iteration     24(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      2.1925: real time      2.1932
     EDDAV:  cpu time      1.0517: real time      1.0520
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2810: real time      0.2811
    MIXING:  cpu time      0.0782: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      3.7127: real time      3.7137

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1697554E-06  (-0.1393948E-08)
 number of electron     133.0000012 magnetization       1.1219061
 augmentation part       38.4828956 magnetization       0.5790830

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010524 electrons x Angstroem
 Tr[quadrupol]      -643.615743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42793E-04    rms(broyden)= 0.42793E-04
  rms(prec ) = 0.57684E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8726
  2.5566  1.8403  1.0355  1.0355  0.6899  0.6899  0.1838  0.5129  0.4041  0.3498
  0.3001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81202295
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.65048556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70655782
  PAW double counting   =     11454.25311786   -11149.72597071
  entropy T*S    EENTRO =        -0.02410886
  eigenvalues    EBANDS =      -484.13957526
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814278 eV

  energy without entropy =      -84.71403393  energy(sigma->0) =      -84.72608835


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




--------------------------------------- Iteration     24(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0898
    SETDIJ:  cpu time      2.1967: real time      2.1979
     EDDAV:  cpu time      1.0483: real time      1.0486
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3082: real time      0.3082
    MIXING:  cpu time      0.0809: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time      3.7245: real time      3.7260

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2371744E-06  (-0.3985668E-09)
 number of electron     133.0000012 magnetization       1.1220265
 augmentation part       38.4828983 magnetization       0.5791993

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010535 electrons x Angstroem
 Tr[quadrupol]      -643.615884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30948E-04    rms(broyden)= 0.30947E-04
  rms(prec ) = 0.39428E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9560
  2.6064  2.0179  1.4445  1.4445  0.8362  0.8362  0.5880  0.1838  0.4654  0.3959
  0.2995  0.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81227368
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.65276159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70657587
  PAW double counting   =     11454.25368650   -11149.72654705
  entropy T*S    EENTRO =        -0.02410863
  eigenvalues    EBANDS =      -484.13756078
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814302 eV

  energy without entropy =      -84.71403439  energy(sigma->0) =      -84.72608871


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




--------------------------------------- Iteration     24(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1040: real time      0.1041
    SETDIJ:  cpu time      2.2075: real time      2.2081
     EDDAV:  cpu time      1.0528: real time      1.0531
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2982: real time      0.2983
    MIXING:  cpu time      0.0827: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time      3.7458: real time      3.7470

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.7028138E-06  (-0.8705925E-09)
 number of electron     133.0000012 magnetization       1.1220809
 augmentation part       38.4828957 magnetization       0.5792355

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010583 electrons x Angstroem
 Tr[quadrupol]      -643.616367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.243757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26366E-04    rms(broyden)= 0.26366E-04
  rms(prec ) = 0.35555E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9765
  2.8093  2.3863  1.7307  1.1295  0.9769  0.6906  0.6906  0.5897  0.1838  0.4593
  0.3981  0.2994  0.3500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81337187
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.66018033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70660778
  PAW double counting   =     11454.25628229   -11149.72914708
  entropy T*S    EENTRO =        -0.02410866
  eigenvalues    EBANDS =      -484.13126856
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814372 eV

  energy without entropy =      -84.71403506  energy(sigma->0) =      -84.72608939


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




--------------------------------------- Iteration     24(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0926
    SETDIJ:  cpu time      2.2053: real time      2.2060
     EDDAV:  cpu time      1.0823: real time      1.0826
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2983: real time      0.2983
    MIXING:  cpu time      0.0826: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time      3.7617: real time      3.7628

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2767047E-06  (-0.2151134E-09)
 number of electron     133.0000012 magnetization       1.1221351
 augmentation part       38.4828954 magnetization       0.5792836

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010601 electrons x Angstroem
 Tr[quadrupol]      -643.616579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21614E-04    rms(broyden)= 0.21614E-04
  rms(prec ) = 0.27403E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9894
  3.1918  2.4740  1.7807  1.0324  1.0324  0.8250  0.8250  0.1838  0.5250  0.5250
  0.2993  0.3491  0.3883  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81380372
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.66320743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70661619
  PAW double counting   =     11454.25624928   -11149.72911376
  entropy T*S    EENTRO =        -0.02410853
  eigenvalues    EBANDS =      -484.12868245
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814400 eV

  energy without entropy =      -84.71403547  energy(sigma->0) =      -84.72608973


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




--------------------------------------- Iteration     24(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.1941: real time      2.1945
     EDDAV:  cpu time      1.0296: real time      1.0298
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2803: real time      0.2803
    MIXING:  cpu time      0.0836: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      3.6775: real time      3.6784

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2404558E-06  (-0.1087232E-09)
 number of electron     133.0000012 magnetization       1.1222248
 augmentation part       38.4828952 magnetization       0.5793629

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010620 electrons x Angstroem
 Tr[quadrupol]      -643.616793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15762E-04    rms(broyden)= 0.15762E-04
  rms(prec ) = 0.19425E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1389
  4.7605  2.5437  1.9243  1.3572  1.3572  0.8623  0.8623  0.7177  0.1838  0.5964
  0.4748  0.2994  0.3495  0.4044  0.3893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81423248
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.66612264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70662387
  PAW double counting   =     11454.25585562   -11149.72871952
  entropy T*S    EENTRO =        -0.02410864
  eigenvalues    EBANDS =      -484.12620439
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814424 eV

  energy without entropy =      -84.71403560  energy(sigma->0) =      -84.72608992


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




--------------------------------------- Iteration     24(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      2.1955: real time      2.1958
     EDDAV:  cpu time      1.0221: real time      1.0224
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2740: real time      0.2741
    MIXING:  cpu time      0.0854: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time      3.6868: real time      3.6876

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.2200031E-06  (-0.2170788E-09)
 number of electron     133.0000012 magnetization       1.1222558
 augmentation part       38.4828967 magnetization       0.5793837

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010649 electrons x Angstroem
 Tr[quadrupol]      -643.617139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78590E-05    rms(broyden)= 0.78584E-05
  rms(prec ) = 0.87362E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2296
  6.3513  2.5821  2.0424  1.4424  1.4424  0.9359  0.7951  0.7951  0.1838  0.5982
  0.5982  0.4731  0.2994  0.3499  0.3969  0.3867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81490508
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.67056855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70663859
  PAW double counting   =     11454.25498294   -11149.72784777
  entropy T*S    EENTRO =        -0.02410847
  eigenvalues    EBANDS =      -484.12244525
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814446 eV

  energy without entropy =      -84.71403599  energy(sigma->0) =      -84.72609022


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




--------------------------------------- Iteration     24(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      2.1886: real time      2.1890
     EDDAV:  cpu time      1.0781: real time      1.0783
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3764: real time      3.3772

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.4553294E-07  (-0.4394046E-10)
 number of electron     133.0000012 magnetization       1.1222558
 augmentation part       38.4828967 magnetization       0.5793837

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010658 electrons x Angstroem
 Tr[quadrupol]      -643.617261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245505 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81511990
  Ewald energy   TEWEN  =     28521.45433962
  -Hartree energ DENC   =    -38437.67199871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70664166
  PAW double counting   =     11454.25476993   -11149.72763340
  entropy T*S    EENTRO =        -0.02410846
  eigenvalues    EBANDS =      -484.12123439
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814450 eV

  energy without entropy =      -84.71403604  energy(sigma->0) =      -84.72609027


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




 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 -73.5488       2 -73.5675       3 -73.5671       4 -73.5794       5 -73.9405
       6 -73.7785       7 -73.9288       8 -73.9430       9 -74.4338      10 -73.4703
      11 -73.5011      12 -73.4427      13 -76.5431      14 -76.9596      15 -39.8242
 
 
 
 E-fermi :   0.2410     XC(G=0):  -5.8555     alpha+bet : -5.8264

 val. band max:        0.2194574422   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2411197948   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216623526
 Fermi energy:         0.2410311851

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9838      1.00000
      2     -16.2508      1.00000
      3      -9.0121      1.00000
      4      -8.1970      1.00000
      5      -7.3771      1.00000
      6      -6.8946      1.00000
      7      -6.4402      1.00000
      8      -6.4006      1.00000
      9      -6.3930      1.00000
     10      -6.2345      1.00000
     11      -6.1717      1.00000
     12      -6.1676      1.00000
     13      -6.0234      1.00000
     14      -5.7642      1.00000
     15      -5.7375      1.00000
     16      -5.7150      1.00000
     17      -5.6693      1.00000
     18      -5.5525      1.00000
     19      -5.5182      1.00000
     20      -5.3626      1.00000
     21      -4.2146      1.00000
     22      -3.9948      1.00000
     23      -3.9626      1.00000
     24      -3.7939      1.00000
     25      -3.7768      1.00000
     26      -3.7439      1.00000
     27      -3.5879      1.00000
     28      -3.4575      1.00000
     29      -3.4555      1.00000
     30      -3.1460      1.00000
     31      -3.1349      1.00000
     32      -3.0280      1.00000
     33      -3.0232      1.00000
     34      -2.9451      1.00000
     35      -2.7247      1.00000
     36      -2.7020      1.00000
     37      -2.6604      1.00000
     38      -2.5098      1.00000
     39      -2.2168      1.00000
     40      -2.0884      1.00000
     41      -1.9818      1.00000
     42      -1.4923      1.00000
     43      -1.3378      1.00000
     44      -1.2491      1.00000
     45      -1.2453      1.00000
     46      -1.2049      1.00000
     47      -1.1979      1.00000
     48      -1.1672      1.00000
     49      -1.0045      1.00000
     50      -0.8493      1.00000
     51      -0.6105      1.00000
     52      -0.5360      1.00000
     53      -0.3866      1.00000
     54      -0.2004      1.00000
     55      -0.1735      1.00000
     56      -0.0895      1.00000
     57      -0.0255      1.00000
     58      -0.0189      1.00000
     59       0.0444      1.00000
     60       0.0784      1.00000
     61       0.2195      0.72913
     62       0.2411      0.49900
     63       0.2509      0.38969
     64       0.4175      0.00000
     65       0.4263      0.00000
     66       0.5064      0.00000
     67       0.5660      0.00000
     68       0.5682      0.00000
     69       0.5708      0.00000
     70       0.6328      0.00000
     71       1.1620      0.00000
     72       1.2415      0.00000
     73       1.3633      0.00000
     74       1.6551      0.00000
     75       2.7453      0.00000
     76       2.8862      0.00000
     77       2.9396      0.00000
     78       2.9711      0.00000
     79       2.9782      0.00000
     80       3.0161      0.00000
     81       4.5426      0.00000
     82       5.4531      0.00000
     83       5.8481      0.00000
     84       5.9832      0.00000
     85       6.0567      0.00000
     86       6.1421      0.00000
     87       6.2337      0.00000
     88       6.3035      0.00000
     89       6.4865      0.00000
     90       6.5939      0.00000
     91       6.9948      0.00000
     92       7.0641      0.00000
     93       7.8332      0.00000
     94       7.9792      0.00000
     95       8.6875      0.00000
     96       9.3580      0.00000
     97       9.6720      0.00000
     98       9.9718      0.00000
     99      10.0956      0.00000
    100      10.5209      0.00000
    101      10.7886      0.00000
    102      10.9053      0.00000
    103      11.0300      0.00000
    104      11.2446      0.00000
    105      11.3078      0.00000
    106      11.3162      0.00000
    107      11.3819      0.00000
    108      11.6933      0.00000
    109      11.8027      0.00000
    110      11.9685      0.00000
    111      12.1619      0.00000
    112      12.2185      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9829      1.00000
      2     -16.2535      1.00000
      3      -8.2210      1.00000
      4      -7.1861      1.00000
      5      -7.1354      1.00000
      6      -6.2242      1.00000
      7      -5.9115      1.00000
      8      -5.8062      1.00000
      9      -5.6615      1.00000
     10      -5.5299      1.00000
     11      -5.4451      1.00000
     12      -5.3297      1.00000
     13      -5.2941      1.00000
     14      -5.1537      1.00000
     15      -5.0985      1.00000
     16      -4.8518      1.00000
     17      -4.8287      1.00000
     18      -4.6095      1.00000
     19      -4.5369      1.00000
     20      -4.4392      1.00000
     21      -4.4109      1.00000
     22      -4.1036      1.00000
     23      -4.0698      1.00000
     24      -4.0075      1.00000
     25      -3.9707      1.00000
     26      -3.8901      1.00000
     27      -3.8418      1.00000
     28      -3.6084      1.00000
     29      -3.5299      1.00000
     30      -3.4116      1.00000
     31      -3.2683      1.00000
     32      -3.2048      1.00000
     33      -3.1680      1.00000
     34      -3.1104      1.00000
     35      -3.0184      1.00000
     36      -2.9382      1.00000
     37      -2.8775      1.00000
     38      -2.8443      1.00000
     39      -2.7775      1.00000
     40      -2.7440      1.00000
     41      -2.7173      1.00000
     42      -2.6120      1.00000
     43      -2.4769      1.00000
     44      -2.4349      1.00000
     45      -2.3599      1.00000
     46      -2.0659      1.00000
     47      -1.9864      1.00000
     48      -1.9739      1.00000
     49      -1.8880      1.00000
     50      -1.6994      1.00000
     51      -1.6691      1.00000
     52      -1.5675      1.00000
     53      -1.5602      1.00000
     54      -1.4567      1.00000
     55      -1.4104      1.00000
     56      -1.2928      1.00000
     57      -1.2733      1.00000
     58      -1.1463      1.00000
     59      -0.9760      1.00000
     60      -0.8366      1.00000
     61      -0.7332      1.00000
     62      -0.6586      1.00000
     63      -0.5986      1.00000
     64      -0.4230      1.00000
     65      -0.3051      1.00000
     66      -0.0407      1.00000
     67      -0.0085      1.00000
     68       0.1346      0.99870
     69       0.2186      0.73754
     70       0.2884      0.08994
     71       0.6734      0.00000
     72       1.6277      0.00000
     73       2.1814      0.00000
     74       2.2468      0.00000
     75       2.2854      0.00000
     76       3.0642      0.00000
     77       3.1494      0.00000
     78       4.4687      0.00000
     79       4.8158      0.00000
     80       4.9818      0.00000
     81       5.0282      0.00000
     82       5.7617      0.00000
     83       6.2712      0.00000
     84       7.0329      0.00000
     85       7.4103      0.00000
     86       7.5598      0.00000
     87       7.6273      0.00000
     88       7.6389      0.00000
     89       7.7042      0.00000
     90       8.1051      0.00000
     91       8.1625      0.00000
     92       8.1798      0.00000
     93       8.3526      0.00000
     94       8.8750      0.00000
     95       9.0829      0.00000
     96       9.5787      0.00000
     97       9.6393      0.00000
     98       9.6801      0.00000
     99       9.7711      0.00000
    100       9.9955      0.00000
    101      10.1027      0.00000
    102      10.1717      0.00000
    103      10.5520      0.00000
    104      10.7600      0.00000
    105      10.9233      0.00000
    106      11.1505      0.00000
    107      11.6210      0.00000
    108      11.6587      0.00000
    109      11.8999      0.00000
    110      12.2378      0.00000
    111      12.4728      0.00000
    112      12.6110      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9823      1.00000
      2     -16.2597      1.00000
      3      -8.1991      1.00000
      4      -7.1726      1.00000
      5      -7.1333      1.00000
      6      -6.1758      1.00000
      7      -5.9153      1.00000
      8      -5.8555      1.00000
      9      -5.5780      1.00000
     10      -5.4930      1.00000
     11      -5.4371      1.00000
     12      -5.3260      1.00000
     13      -5.3241      1.00000
     14      -5.1638      1.00000
     15      -5.1185      1.00000
     16      -4.8504      1.00000
     17      -4.8297      1.00000
     18      -4.5936      1.00000
     19      -4.5383      1.00000
     20      -4.4471      1.00000
     21      -4.4209      1.00000
     22      -4.1276      1.00000
     23      -4.0483      1.00000
     24      -4.0160      1.00000
     25      -3.9610      1.00000
     26      -3.9386      1.00000
     27      -3.8437      1.00000
     28      -3.6541      1.00000
     29      -3.5290      1.00000
     30      -3.4422      1.00000
     31      -3.2857      1.00000
     32      -3.2162      1.00000
     33      -3.1985      1.00000
     34      -3.1418      1.00000
     35      -3.0285      1.00000
     36      -2.8829      1.00000
     37      -2.8482      1.00000
     38      -2.7997      1.00000
     39      -2.7744      1.00000
     40      -2.7509      1.00000
     41      -2.7263      1.00000
     42      -2.5990      1.00000
     43      -2.5028      1.00000
     44      -2.4245      1.00000
     45      -2.3393      1.00000
     46      -2.0063      1.00000
     47      -1.9860      1.00000
     48      -1.9311      1.00000
     49      -1.8244      1.00000
     50      -1.7712      1.00000
     51      -1.6539      1.00000
     52      -1.5696      1.00000
     53      -1.5489      1.00000
     54      -1.4658      1.00000
     55      -1.4431      1.00000
     56      -1.3926      1.00000
     57      -1.2855      1.00000
     58      -1.1509      1.00000
     59      -1.1124      1.00000
     60      -0.7187      1.00000
     61      -0.7057      1.00000
     62      -0.6542      1.00000
     63      -0.6008      1.00000
     64      -0.4666      1.00000
     65      -0.2891      1.00000
     66      -0.0550      1.00000
     67       0.0054      1.00000
     68       0.1120      0.99987
     69       0.1920      0.91735
     70       0.3098      0.02583
     71       0.6447      0.00000
     72       1.6595      0.00000
     73       2.2198      0.00000
     74       2.2681      0.00000
     75       2.2967      0.00000
     76       3.1070      0.00000
     77       3.1473      0.00000
     78       4.2698      0.00000
     79       4.7645      0.00000
     80       4.9160      0.00000
     81       5.0843      0.00000
     82       5.7970      0.00000
     83       6.3922      0.00000
     84       6.8507      0.00000
     85       7.4264      0.00000
     86       7.5874      0.00000
     87       7.6477      0.00000
     88       7.6853      0.00000
     89       7.6948      0.00000
     90       7.9765      0.00000
     91       8.1371      0.00000
     92       8.2044      0.00000
     93       8.4832      0.00000
     94       8.8128      0.00000
     95       9.1658      0.00000
     96       9.5341      0.00000
     97       9.6256      0.00000
     98       9.6722      0.00000
     99       9.7595      0.00000
    100       9.9799      0.00000
    101      10.0811      0.00000
    102      10.3263      0.00000
    103      10.5398      0.00000
    104      10.7757      0.00000
    105      10.9914      0.00000
    106      11.2764      0.00000
    107      11.4956      0.00000
    108      11.7832      0.00000
    109      11.9290      0.00000
    110      12.2743      0.00000
    111      12.5596      0.00000
    112      12.6482      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9827      1.00000
      2     -16.2561      1.00000
      3      -8.2142      1.00000
      4      -7.1682      1.00000
      5      -7.1400      1.00000
      6      -6.1872      1.00000
      7      -5.8971      1.00000
      8      -5.8647      1.00000
      9      -5.6351      1.00000
     10      -5.5079      1.00000
     11      -5.4201      1.00000
     12      -5.3251      1.00000
     13      -5.2923      1.00000
     14      -5.1406      1.00000
     15      -5.1025      1.00000
     16      -4.8512      1.00000
     17      -4.8277      1.00000
     18      -4.6147      1.00000
     19      -4.5456      1.00000
     20      -4.4514      1.00000
     21      -4.4122      1.00000
     22      -4.0974      1.00000
     23      -4.0739      1.00000
     24      -4.0108      1.00000
     25      -3.9672      1.00000
     26      -3.9179      1.00000
     27      -3.8564      1.00000
     28      -3.6235      1.00000
     29      -3.5400      1.00000
     30      -3.4251      1.00000
     31      -3.2840      1.00000
     32      -3.2097      1.00000
     33      -3.1850      1.00000
     34      -3.1314      1.00000
     35      -3.0199      1.00000
     36      -2.8801      1.00000
     37      -2.8596      1.00000
     38      -2.8400      1.00000
     39      -2.7776      1.00000
     40      -2.7583      1.00000
     41      -2.7321      1.00000
     42      -2.6022      1.00000
     43      -2.4925      1.00000
     44      -2.4344      1.00000
     45      -2.3414      1.00000
     46      -2.0574      1.00000
     47      -1.9850      1.00000
     48      -1.9707      1.00000
     49      -1.8480      1.00000
     50      -1.6939      1.00000
     51      -1.6370      1.00000
     52      -1.5849      1.00000
     53      -1.5589      1.00000
     54      -1.4570      1.00000
     55      -1.4210      1.00000
     56      -1.3932      1.00000
     57      -1.2807      1.00000
     58      -1.1533      1.00000
     59      -1.0905      1.00000
     60      -0.7511      1.00000
     61      -0.6990      1.00000
     62      -0.6417      1.00000
     63      -0.5953      1.00000
     64      -0.4337      1.00000
     65      -0.3329      1.00000
     66      -0.0410      1.00000
     67       0.0111      1.00000
     68       0.1230      0.99958
     69       0.2089      0.81790
     70       0.3029      0.04005
     71       0.6252      0.00000
     72       1.6998      0.00000
     73       2.1761      0.00000
     74       2.2387      0.00000
     75       2.2922      0.00000
     76       3.0889      0.00000
     77       3.1574      0.00000
     78       4.4073      0.00000
     79       4.6791      0.00000
     80       4.9259      0.00000
     81       5.1177      0.00000
     82       5.6576      0.00000
     83       6.3507      0.00000
     84       6.9557      0.00000
     85       7.4879      0.00000
     86       7.5342      0.00000
     87       7.6029      0.00000
     88       7.6534      0.00000
     89       7.7172      0.00000
     90       8.0503      0.00000
     91       8.1648      0.00000
     92       8.1950      0.00000
     93       8.5339      0.00000
     94       8.9162      0.00000
     95       9.1295      0.00000
     96       9.5074      0.00000
     97       9.6412      0.00000
     98       9.7724      0.00000
     99       9.8264      0.00000
    100       9.9960      0.00000
    101      10.0534      0.00000
    102      10.3534      0.00000
    103      10.5261      0.00000
    104      10.8121      0.00000
    105      11.0774      0.00000
    106      11.2965      0.00000
    107      11.5418      0.00000
    108      11.6447      0.00000
    109      11.7385      0.00000
    110      12.2322      0.00000
    111      12.5130      0.00000
    112      12.6074      0.00000
 Fermi energy:         0.2410311851

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9769      1.00000
      2     -16.2393      1.00000
      3      -8.9969      1.00000
      4      -8.1910      1.00000
      5      -7.3699      1.00000
      6      -6.8492      1.00000
      7      -6.3727      1.00000
      8      -6.3183      1.00000
      9      -6.3062      1.00000
     10      -6.2038      1.00000
     11      -6.1398      1.00000
     12      -6.1346      1.00000
     13      -6.0019      1.00000
     14      -5.7432      1.00000
     15      -5.7188      1.00000
     16      -5.6831      1.00000
     17      -5.6499      1.00000
     18      -5.4956      1.00000
     19      -5.4628      1.00000
     20      -5.3271      1.00000
     21      -4.1971      1.00000
     22      -3.9720      1.00000
     23      -3.9402      1.00000
     24      -3.7308      1.00000
     25      -3.7157      1.00000
     26      -3.6785      1.00000
     27      -3.5017      1.00000
     28      -3.3400      1.00000
     29      -3.3362      1.00000
     30      -3.0992      1.00000
     31      -3.0833      1.00000
     32      -2.9974      1.00000
     33      -2.9953      1.00000
     34      -2.9036      1.00000
     35      -2.6615      1.00000
     36      -2.6325      1.00000
     37      -2.6079      1.00000
     38      -2.4791      1.00000
     39      -2.1878      1.00000
     40      -2.0635      1.00000
     41      -1.9531      1.00000
     42      -1.4574      1.00000
     43      -1.2611      1.00000
     44      -1.2049      1.00000
     45      -1.1779      1.00000
     46      -1.1552      1.00000
     47      -1.1367      1.00000
     48      -1.1231      1.00000
     49      -0.9308      1.00000
     50      -0.8100      1.00000
     51      -0.5768      1.00000
     52      -0.5108      1.00000
     53      -0.3482      1.00000
     54      -0.1319      1.00000
     55      -0.1089      1.00000
     56      -0.0376      1.00000
     57       0.0232      1.00000
     58       0.0294      1.00000
     59       0.1055      0.99994
     60       0.1440      0.99698
     61       0.3678      0.00017
     62       0.3738      0.00009
     63       0.3840      0.00003
     64       0.4588      0.00000
     65       0.4605      0.00000
     66       0.5579      0.00000
     67       0.6060      0.00000
     68       0.6452      0.00000
     69       0.6509      0.00000
     70       0.6593      0.00000
     71       1.1782      0.00000
     72       1.2480      0.00000
     73       1.3720      0.00000
     74       1.6707      0.00000
     75       2.7813      0.00000
     76       2.9317      0.00000
     77       2.9895      0.00000
     78       3.0042      0.00000
     79       3.0114      0.00000
     80       3.0661      0.00000
     81       4.5488      0.00000
     82       5.4620      0.00000
     83       5.8541      0.00000
     84       6.0022      0.00000
     85       6.0858      0.00000
     86       6.2010      0.00000
     87       6.2661      0.00000
     88       6.3295      0.00000
     89       6.5088      0.00000
     90       6.6417      0.00000
     91       7.0382      0.00000
     92       7.1126      0.00000
     93       7.8562      0.00000
     94       7.9972      0.00000
     95       8.7124      0.00000
     96       9.3685      0.00000
     97       9.6845      0.00000
     98       9.9836      0.00000
     99      10.1136      0.00000
    100      10.5315      0.00000
    101      10.8061      0.00000
    102      10.9205      0.00000
    103      11.0421      0.00000
    104      11.2587      0.00000
    105      11.3162      0.00000
    106      11.3227      0.00000
    107      11.3916      0.00000
    108      11.7022      0.00000
    109      11.8101      0.00000
    110      11.9749      0.00000
    111      12.1720      0.00000
    112      12.2254      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9760      1.00000
      2     -16.2420      1.00000
      3      -8.2155      1.00000
      4      -7.1664      1.00000
      5      -7.1135      1.00000
      6      -6.2135      1.00000
      7      -5.8925      1.00000
      8      -5.7849      1.00000
      9      -5.6369      1.00000
     10      -5.4774      1.00000
     11      -5.3909      1.00000
     12      -5.2852      1.00000
     13      -5.2565      1.00000
     14      -5.1074      1.00000
     15      -5.0549      1.00000
     16      -4.7668      1.00000
     17      -4.7303      1.00000
     18      -4.5512      1.00000
     19      -4.4946      1.00000
     20      -4.4064      1.00000
     21      -4.3735      1.00000
     22      -4.0729      1.00000
     23      -3.9991      1.00000
     24      -3.9440      1.00000
     25      -3.9178      1.00000
     26      -3.8337      1.00000
     27      -3.7782      1.00000
     28      -3.5629      1.00000
     29      -3.4762      1.00000
     30      -3.3821      1.00000
     31      -3.2310      1.00000
     32      -3.1565      1.00000
     33      -3.1414      1.00000
     34      -3.0660      1.00000
     35      -2.9923      1.00000
     36      -2.8982      1.00000
     37      -2.8369      1.00000
     38      -2.8136      1.00000
     39      -2.7402      1.00000
     40      -2.7075      1.00000
     41      -2.6891      1.00000
     42      -2.5642      1.00000
     43      -2.4315      1.00000
     44      -2.3670      1.00000
     45      -2.2814      1.00000
     46      -2.0160      1.00000
     47      -1.8935      1.00000
     48      -1.8675      1.00000
     49      -1.8423      1.00000
     50      -1.6530      1.00000
     51      -1.6354      1.00000
     52      -1.5400      1.00000
     53      -1.4985      1.00000
     54      -1.4213      1.00000
     55      -1.3564      1.00000
     56      -1.2498      1.00000
     57      -1.2333      1.00000
     58      -1.0881      1.00000
     59      -0.9135      1.00000
     60      -0.7885      1.00000
     61      -0.6732      1.00000
     62      -0.6113      1.00000
     63      -0.5160      1.00000
     64      -0.3704      1.00000
     65      -0.2485      1.00000
     66       0.0127      1.00000
     67       0.0499      1.00000
     68       0.2054      0.84306
     69       0.3405      0.00246
     70       0.3793      0.00005
     71       0.7208      0.00000
     72       1.6773      0.00000
     73       2.2339      0.00000
     74       2.3195      0.00000
     75       2.3470      0.00000
     76       3.0860      0.00000
     77       3.1856      0.00000
     78       4.4892      0.00000
     79       4.8377      0.00000
     80       5.0165      0.00000
     81       5.0573      0.00000
     82       5.7916      0.00000
     83       6.2799      0.00000
     84       7.0419      0.00000
     85       7.4180      0.00000
     86       7.5949      0.00000
     87       7.6473      0.00000
     88       7.6569      0.00000
     89       7.7214      0.00000
     90       8.1208      0.00000
     91       8.1797      0.00000
     92       8.1994      0.00000
     93       8.3761      0.00000
     94       8.9031      0.00000
     95       9.0980      0.00000
     96       9.5897      0.00000
     97       9.6556      0.00000
     98       9.6940      0.00000
     99       9.7906      0.00000
    100      10.0068      0.00000
    101      10.1127      0.00000
    102      10.1841      0.00000
    103      10.5618      0.00000
    104      10.7734      0.00000
    105      10.9353      0.00000
    106      11.1618      0.00000
    107      11.6326      0.00000
    108      11.6699      0.00000
    109      11.9119      0.00000
    110      12.2554      0.00000
    111      12.4913      0.00000
    112      12.6235      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9754      1.00000
      2     -16.2482      1.00000
      3      -8.1936      1.00000
      4      -7.1537      1.00000
      5      -7.1117      1.00000
      6      -6.1647      1.00000
      7      -5.8949      1.00000
      8      -5.8382      1.00000
      9      -5.5491      1.00000
     10      -5.4512      1.00000
     11      -5.3776      1.00000
     12      -5.2910      1.00000
     13      -5.2792      1.00000
     14      -5.1214      1.00000
     15      -5.0732      1.00000
     16      -4.7635      1.00000
     17      -4.7254      1.00000
     18      -4.5396      1.00000
     19      -4.4925      1.00000
     20      -4.4113      1.00000
     21      -4.3828      1.00000
     22      -4.1016      1.00000
     23      -3.9840      1.00000
     24      -3.9465      1.00000
     25      -3.9163      1.00000
     26      -3.8773      1.00000
     27      -3.7768      1.00000
     28      -3.6108      1.00000
     29      -3.4821      1.00000
     30      -3.3958      1.00000
     31      -3.2609      1.00000
     32      -3.1831      1.00000
     33      -3.1484      1.00000
     34      -3.0893      1.00000
     35      -2.9997      1.00000
     36      -2.8405      1.00000
     37      -2.8129      1.00000
     38      -2.7646      1.00000
     39      -2.7404      1.00000
     40      -2.7203      1.00000
     41      -2.6915      1.00000
     42      -2.5565      1.00000
     43      -2.4602      1.00000
     44      -2.3588      1.00000
     45      -2.2640      1.00000
     46      -1.9235      1.00000
     47      -1.8790      1.00000
     48      -1.8532      1.00000
     49      -1.7930      1.00000
     50      -1.7322      1.00000
     51      -1.6006      1.00000
     52      -1.5469      1.00000
     53      -1.4891      1.00000
     54      -1.4264      1.00000
     55      -1.4087      1.00000
     56      -1.3430      1.00000
     57      -1.2368      1.00000
     58      -1.0955      1.00000
     59      -1.0546      1.00000
     60      -0.6620      1.00000
     61      -0.6220      1.00000
     62      -0.6039      1.00000
     63      -0.5529      1.00000
     64      -0.4103      1.00000
     65      -0.2290      1.00000
     66      -0.0078      1.00000
     67       0.0678      1.00000
     68       0.1790      0.96028
     69       0.3131      0.02073
     70       0.3942      0.00001
     71       0.7041      0.00000
     72       1.7094      0.00000
     73       2.2742      0.00000
     74       2.3368      0.00000
     75       2.3543      0.00000
     76       3.1363      0.00000
     77       3.1747      0.00000
     78       4.2843      0.00000
     79       4.7903      0.00000
     80       4.9519      0.00000
     81       5.1150      0.00000
     82       5.8232      0.00000
     83       6.4037      0.00000
     84       6.8592      0.00000
     85       7.4344      0.00000
     86       7.5957      0.00000
     87       7.6832      0.00000
     88       7.7034      0.00000
     89       7.7238      0.00000
     90       7.9913      0.00000
     91       8.1595      0.00000
     92       8.2237      0.00000
     93       8.5060      0.00000
     94       8.8392      0.00000
     95       9.1803      0.00000
     96       9.5458      0.00000
     97       9.6437      0.00000
     98       9.6876      0.00000
     99       9.7767      0.00000
    100       9.9892      0.00000
    101      10.0954      0.00000
    102      10.3347      0.00000
    103      10.5485      0.00000
    104      10.7891      0.00000
    105      11.0023      0.00000
    106      11.2871      0.00000
    107      11.5082      0.00000
    108      11.7958      0.00000
    109      11.9422      0.00000
    110      12.2921      0.00000
    111      12.5729      0.00000
    112      12.6614      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9758      1.00000
      2     -16.2446      1.00000
      3      -8.2088      1.00000
      4      -7.1480      1.00000
      5      -7.1189      1.00000
      6      -6.1763      1.00000
      7      -5.8808      1.00000
      8      -5.8393      1.00000
      9      -5.6118      1.00000
     10      -5.4536      1.00000
     11      -5.3691      1.00000
     12      -5.2800      1.00000
     13      -5.2560      1.00000
     14      -5.0960      1.00000
     15      -5.0599      1.00000
     16      -4.7655      1.00000
     17      -4.7275      1.00000
     18      -4.5560      1.00000
     19      -4.5048      1.00000
     20      -4.4175      1.00000
     21      -4.3748      1.00000
     22      -4.0677      1.00000
     23      -4.0040      1.00000
     24      -3.9387      1.00000
     25      -3.9266      1.00000
     26      -3.8598      1.00000
     27      -3.7903      1.00000
     28      -3.5826      1.00000
     29      -3.4879      1.00000
     30      -3.3812      1.00000
     31      -3.2554      1.00000
     32      -3.1750      1.00000
     33      -3.1418      1.00000
     34      -3.0787      1.00000
     35      -2.9928      1.00000
     36      -2.8387      1.00000
     37      -2.8252      1.00000
     38      -2.8092      1.00000
     39      -2.7406      1.00000
     40      -2.7234      1.00000
     41      -2.6994      1.00000
     42      -2.5569      1.00000
     43      -2.4491      1.00000
     44      -2.3664      1.00000
     45      -2.2670      1.00000
     46      -2.0038      1.00000
     47      -1.8903      1.00000
     48      -1.8579      1.00000
     49      -1.8145      1.00000
     50      -1.6482      1.00000
     51      -1.5932      1.00000
     52      -1.5326      1.00000
     53      -1.5209      1.00000
     54      -1.4224      1.00000
     55      -1.3668      1.00000
     56      -1.3607      1.00000
     57      -1.2306      1.00000
     58      -1.0963      1.00000
     59      -1.0343      1.00000
     60      -0.6930      1.00000
     61      -0.6376      1.00000
     62      -0.5873      1.00000
     63      -0.5359      1.00000
     64      -0.3723      1.00000
     65      -0.2721      1.00000
     66       0.0094      1.00000
     67       0.0704      1.00000
     68       0.1903      0.92453
     69       0.3277      0.00710
     70       0.3926      0.00001
     71       0.6780      0.00000
     72       1.7503      0.00000
     73       2.2185      0.00000
     74       2.3188      0.00000
     75       2.3528      0.00000
     76       3.1148      0.00000
     77       3.1883      0.00000
     78       4.4255      0.00000
     79       4.7052      0.00000
     80       4.9552      0.00000
     81       5.1448      0.00000
     82       5.6899      0.00000
     83       6.3640      0.00000
     84       6.9643      0.00000
     85       7.4970      0.00000
     86       7.5419      0.00000
     87       7.6380      0.00000
     88       7.6796      0.00000
     89       7.7369      0.00000
     90       8.0649      0.00000
     91       8.1848      0.00000
     92       8.2178      0.00000
     93       8.5574      0.00000
     94       8.9437      0.00000
     95       9.1389      0.00000
     96       9.5231      0.00000
     97       9.6604      0.00000
     98       9.7880      0.00000
     99       9.8399      0.00000
    100      10.0126      0.00000
    101      10.0625      0.00000
    102      10.3603      0.00000
    103      10.5354      0.00000
    104      10.8251      0.00000
    105      11.0895      0.00000
    106      11.3074      0.00000
    107      11.5516      0.00000
    108      11.6568      0.00000
    109      11.7506      0.00000
    110      12.2505      0.00000
    111      12.5304      0.00000
    112      12.6217      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
 -6.622   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.188  -0.003  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.617   0.077  -0.072  -0.202  -0.003  -2.682  -0.049   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.490   0.112  -0.028   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.567   0.004   0.025   0.049  -0.071  -2.648  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.202  -0.028   0.004   2.547   0.003   0.020   0.018  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.001  -0.002   0.055  -0.000
 -0.005  -2.682  -0.051   0.049   0.020   0.002   2.632   0.033  -0.034   0.100  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.049  -2.938  -0.071   0.018  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.648  -0.003   0.105  -0.034   0.047   2.609   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.100  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.001   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.025   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.012   0.031   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.031   0.005   0.087   0.008  -0.016  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.016  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.035  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.004   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.035   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000


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


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.150        -0.067
    CHARGE:  cpu time      0.3828: real time      0.3829
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.8977: real time      1.8980
    STRESS:  cpu time      3.1734: real time      3.1740
    FORCOR:  cpu time      0.0464: real time      0.0464
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.0989: real time      0.0989
    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   289.56963   289.56963   289.56963
  Ewald   35309.67292 35302.56731-42090.80138   128.95337   103.60432   100.98839
  Hartree 37500.35021 37518.13206-36580.80964    77.11954    53.57115    48.06664
  E(xc)    -592.07275  -592.21383  -598.17095     0.18025     0.20929     0.21937
  Local  -75128.30793-75146.43334 76227.46590  -192.44398  -145.47039  -136.20234
  n-local    -3.41732    -2.07408    -3.83825     3.94684     1.37270     1.35393
  augment   629.34545   629.13936   672.96830    -2.50436    -1.16936    -1.53910
  Kinetic  1975.43266  1981.64498  2093.56414   -15.59022   -12.01980   -12.96235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42712   -19.66789     9.94775    -0.33857     0.09792    -0.07546
  in kB     -56.97351   -57.67961    29.17357    -0.99291     0.28717    -0.22131
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.346E-01 0.192E+04   -.140E+00 -.446E-01 -.192E+04   0.929E-02 0.509E-02 -.120E+01   -.534E-05 0.913E-05 -.429E-04
   -.667E-01 0.814E-01 0.192E+04   0.138E+00 -.864E-01 -.192E+04   -.566E-01 0.386E-02 -.110E+01   0.541E-05 -.111E-04 -.192E-04
   0.768E-01 -.106E+00 0.192E+04   -.375E-01 0.146E+00 -.192E+04   -.180E-01 -.323E-01 -.127E+01   -.173E-04 0.422E-05 -.339E-04
   -.674E-02 0.727E-02 0.192E+04   0.346E-01 -.151E-01 -.192E+04   -.389E-01 0.581E-03 -.207E+01   0.174E-04 -.212E-05 -.281E-04
   0.504E+00 0.243E+01 0.216E+03   -.512E+00 -.273E+01 -.215E+03   0.212E-01 0.264E+00 0.101E+01   0.143E-04 -.592E-05 -.779E-04
   0.475E+00 -.940E+00 0.216E+03   -.428E+00 0.915E+00 -.216E+03   -.599E-01 0.494E-01 0.105E+01   -.145E-04 0.554E-05 -.835E-04
   -.257E+01 -.650E+00 0.214E+03   0.287E+01 0.865E+00 -.214E+03   -.260E+00 -.245E+00 0.100E+01   0.887E-05 -.964E-05 -.712E-04
   0.340E+01 -.658E+00 0.216E+03   -.361E+01 0.793E+00 -.215E+03   0.152E+00 -.112E+00 0.999E+00   -.909E-05 0.755E-05 -.883E-04
   0.157E+02 0.126E+02 -.133E+04   -.157E+02 -.125E+02 0.134E+04   -.291E-01 -.570E-01 -.108E+01   -.783E-05 -.291E-05 -.787E-04
   -.133E+02 0.443E+01 -.145E+04   0.132E+02 -.452E+01 0.145E+04   0.740E-01 0.877E-01 0.358E+00   0.129E-04 -.122E-04 -.640E-04
   -.786E+01 -.176E+02 -.145E+04   0.779E+01 0.178E+02 0.145E+04   0.625E-01 -.169E+00 0.116E+01   -.679E-05 -.178E-04 -.757E-04
   0.576E+01 -.632E+00 -.146E+04   -.572E+01 0.637E+00 0.146E+04   -.398E-01 -.812E-04 0.772E+00   0.103E-04 -.315E-04 -.662E-04
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.659E+01   0.253E-04 0.276E-04 -.389E-04
   -.709E+02 -.162E+03 -.135E+04   0.534E+02 0.204E+03 0.136E+04   0.175E+02 -.414E+02 -.155E+02   0.296E-04 0.634E-05 -.345E-04
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.297E+02 0.218E+03   -.740E+01 0.327E+01 -.306E+00   0.193E-06 0.183E-05 -.309E-05
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.989E+01 0.228E+02   0.000E+00 -.711E-14 0.102E-11   0.335E+02 -.989E+01 -.228E+02   0.635E-04 -.309E-04 -.806E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004852     -0.004902     -1.023054
      4.15779      0.80017      8.00000         0.015016     -0.001193     -0.937855
      2.77186      3.20067      8.00000         0.021285      0.008136     -1.058677
      5.54372      3.20067      8.00000        -0.010940     -0.007257     -1.480633
      5.54372      1.60033     10.26321         0.013317     -0.040358      1.196014
      2.77186      1.60033     10.26321        -0.012845      0.024514      1.008350
      6.92965      4.00083     10.26321         0.043102     -0.030393      1.180264
      4.15779      4.00083     10.26321        -0.058304      0.023804      1.116104
      8.26850      4.80211     12.75406        -0.000048      0.004349      0.001256
      5.49929      4.79621     12.66119         0.000522      0.004613      0.000660
      6.88103      2.39761     12.67709         0.000888      0.004704     -0.000641
      4.11386      2.40006     12.66547         0.000584      0.004713     -0.000535
      8.24722      4.70825     14.77626        -0.004642      0.004871      0.000984
      0.71661      0.91761     15.39399        -0.001155      0.002588      0.000119
      1.61327      0.50481     15.42139        -0.001931      0.001810     -0.002354
 -----------------------------------------------------------------------------------
    total drift:                               -0.000774      0.000415     -0.000454


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73814450 eV

  energy  without entropy=      -84.71403604  energy(sigma->0) =      -84.72609027
 d Force = 0.9900949E-04[ 0.932E-04, 0.105E-03]  d Energy = 0.1016485E-03-0.264E-05
 d Force = 0.3615083E+01[ 0.362E+01, 0.362E+01]  d Ewald  = 0.3615084E+01-0.156E-05
 


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


    POTLOK:  cpu time      2.3220: real time      2.3230


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.150E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 303.4084
 eigenvalue spectrum of G is457.8446457.8446148.9722148.9722


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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2941: real time      0.2942
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2911: real time      0.2913
     LOOP+:  cpu time     79.7495: real time     79.7726


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.1883: real time      2.1891
     EDDAV:  cpu time      1.3335: real time      1.3339
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3027: real time      0.3028
    MIXING:  cpu time      0.0662: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time      4.0025: real time      4.0038

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4542373E-05  (-0.5567247E-03)
 number of electron     133.0000012 magnetization       1.1222858
 augmentation part       38.4829134 magnetization       0.5793520

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010661 electrons x Angstroem
 Tr[quadrupol]      -643.645819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13242E-02    rms(broyden)= 0.13194E-02
  rms(prec ) = 0.13499E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81519034
  Ewald energy   TEWEN  =     28521.06489911
  -Hartree energ DENC   =    -38437.28517159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70647959
  PAW double counting   =     11454.25460713   -11149.72746984
  entropy T*S    EENTRO =        -0.02410826
  eigenvalues    EBANDS =      -484.11853484
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814900 eV

  energy without entropy =      -84.71404074  energy(sigma->0) =      -84.72609487


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      2.1629: real time      2.1635
     EDDAV:  cpu time      1.3323: real time      1.3327
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2653: real time      0.2653
    MIXING:  cpu time      0.0663: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time      3.9205: real time      3.9216

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.6768496E-05  (-0.7802570E-05)
 number of electron     133.0000012 magnetization       1.1223020
 augmentation part       38.4829347 magnetization       0.5793706

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010651 electrons x Angstroem
 Tr[quadrupol]      -643.645869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76109E-03    rms(broyden)= 0.76041E-03
  rms(prec ) = 0.79271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9584
  0.9584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81496589
  Ewald energy   TEWEN  =     28521.06489911
  -Hartree energ DENC   =    -38437.28484950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70643648
  PAW double counting   =     11454.24821090   -11149.72105274
  entropy T*S    EENTRO =        -0.02410880
  eigenvalues    EBANDS =      -484.11861646
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815577 eV

  energy without entropy =      -84.71404697  energy(sigma->0) =      -84.72610137


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0981
    SETDIJ:  cpu time      2.1443: real time      2.1447
     EDDAV:  cpu time      1.3839: real time      1.3856
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3251: real time      0.3252
    MIXING:  cpu time      0.0683: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time      4.0204: real time      4.0225

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2714442E-06  (-0.2173278E-06)
 number of electron     133.0000012 magnetization       1.1223127
 augmentation part       38.4828822 magnetization       0.5793985

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010693 electrons x Angstroem
 Tr[quadrupol]      -643.646001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.246307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49522E-03    rms(broyden)= 0.49518E-03
  rms(prec ) = 0.52891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0178
  1.3328  0.7027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81592133
  Ewald energy   TEWEN  =     28521.06489911
  -Hartree energ DENC   =    -38437.28803154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70646248
  PAW double counting   =     11454.24599775   -11149.71874533
  entropy T*S    EENTRO =        -0.02410989
  eigenvalues    EBANDS =      -484.11650877
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815550 eV

  energy without entropy =      -84.71404561  energy(sigma->0) =      -84.72610055


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1022
    SETDIJ:  cpu time      2.1721: real time      2.1740
     EDDAV:  cpu time      1.3184: real time      1.3188
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3902: real time      0.3903
    MIXING:  cpu time      0.0816: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time      4.0652: real time      4.0677

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4506219E-06  (-0.3002003E-06)
 number of electron     133.0000012 magnetization       1.1223298
 augmentation part       38.4829201 magnetization       0.5793408

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010529 electrons x Angstroem
 Tr[quadrupol]      -643.645821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58113E-03    rms(broyden)= 0.58108E-03
  rms(prec ) = 0.78423E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0389
  1.9368  0.8407  0.3390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81213641
  Ewald energy   TEWEN  =     28521.06489911
  -Hartree energ DENC   =    -38437.28720647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70654320
  PAW double counting   =     11454.23934444   -11149.71212334
  entropy T*S    EENTRO =        -0.02410163
  eigenvalues    EBANDS =      -484.11360704
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815595 eV

  energy without entropy =      -84.71405432  energy(sigma->0) =      -84.72610513


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1174: real time      0.1176
    SETDIJ:  cpu time      2.2208: real time      2.2214
     EDDAV:  cpu time      1.2995: real time      1.2999
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2713: real time      0.2713
    MIXING:  cpu time      0.0703: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time      3.9799: real time      3.9812

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4500180E-07  (-0.5296366E-06)
 number of electron     133.0000012 magnetization       1.1223446
 augmentation part       38.4829281 magnetization       0.5793709

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010781 electrons x Angstroem
 Tr[quadrupol]      -643.646002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.248325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52895E-03    rms(broyden)= 0.52890E-03
  rms(prec ) = 0.73130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9099
  2.1951  0.8736  0.3795  0.1914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81793906
  Ewald energy   TEWEN  =     28521.06489911
  -Hartree energ DENC   =    -38437.28554941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70648994
  PAW double counting   =     11454.23761744   -11149.71036509
  entropy T*S    EENTRO =        -0.02411846
  eigenvalues    EBANDS =      -484.12102785
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815590 eV

  energy without entropy =      -84.71403744  energy(sigma->0) =      -84.72609667


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0992
    SETDIJ:  cpu time      2.2078: real time      2.2083
     EDDAV:  cpu time      1.1124: real time      1.1127
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2958: real time      0.2958
    MIXING:  cpu time      0.0714: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time      3.7871: real time      3.7880

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4282047E-06  (-0.1606111E-06)
 number of electron     133.0000012 magnetization       1.1223477
 augmentation part       38.4829055 magnetization       0.5794448

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010656 electrons x Angstroem
 Tr[quadrupol]      -643.646074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12990E-03    rms(broyden)= 0.12988E-03
  rms(prec ) = 0.13777E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8733
  2.3238  0.8465  0.6591  0.3561  0.1810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81507674
  Ewald energy   TEWEN  =     28521.06489911
  -Hartree energ DENC   =    -38437.28998650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70649953
  PAW double counting   =     11454.23895545   -11149.71167926
  entropy T*S    EENTRO =        -0.02410679
  eigenvalues    EBANDS =      -484.11377311
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815548 eV

  energy without entropy =      -84.71404868  energy(sigma->0) =      -84.72610208


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.1979: real time      2.1985
     EDDAV:  cpu time      1.0271: real time      1.0283
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3379: real time      3.3399

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.5931361E-07  (-0.7941963E-08)
 number of electron     133.0000012 magnetization       1.1223477
 augmentation part       38.4829055 magnetization       0.5794448

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010661 electrons x Angstroem
 Tr[quadrupol]      -643.646080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245582 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81519652
  Ewald energy   TEWEN  =     28521.06489911
  -Hartree energ DENC   =    -38437.28974121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70649692
  PAW double counting   =     11454.23763884   -11149.71034603
  entropy T*S    EENTRO =        -0.02410982
  eigenvalues    EBANDS =      -484.11414922
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815554 eV

  energy without entropy =      -84.71404572  energy(sigma->0) =      -84.72610063


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




 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 -73.5488       2 -73.5675       3 -73.5671       4 -73.5793       5 -73.9405
       6 -73.7784       7 -73.9288       8 -73.9430       9 -74.4337      10 -73.4702
      11 -73.5011      12 -73.4427      13 -76.5431      14 -76.9595      15 -39.8243
 
 
 
 E-fermi :   0.2411     XC(G=0):  -5.8512     alpha+bet : -5.8264

 val. band max:        0.2194927666   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2411620504   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216692838
 Fermi energy:         0.2410700851

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9837      1.00000
      2     -16.2507      1.00000
      3      -9.0120      1.00000
      4      -8.1969      1.00000
      5      -7.3771      1.00000
      6      -6.8945      1.00000
      7      -6.4401      1.00000
      8      -6.4006      1.00000
      9      -6.3929      1.00000
     10      -6.2345      1.00000
     11      -6.1716      1.00000
     12      -6.1675      1.00000
     13      -6.0234      1.00000
     14      -5.7641      1.00000
     15      -5.7375      1.00000
     16      -5.7149      1.00000
     17      -5.6693      1.00000
     18      -5.5524      1.00000
     19      -5.5182      1.00000
     20      -5.3625      1.00000
     21      -4.2146      1.00000
     22      -3.9947      1.00000
     23      -3.9626      1.00000
     24      -3.7938      1.00000
     25      -3.7768      1.00000
     26      -3.7439      1.00000
     27      -3.5879      1.00000
     28      -3.4574      1.00000
     29      -3.4555      1.00000
     30      -3.1460      1.00000
     31      -3.1348      1.00000
     32      -3.0279      1.00000
     33      -3.0231      1.00000
     34      -2.9450      1.00000
     35      -2.7246      1.00000
     36      -2.7020      1.00000
     37      -2.6603      1.00000
     38      -2.5097      1.00000
     39      -2.2168      1.00000
     40      -2.0883      1.00000
     41      -1.9817      1.00000
     42      -1.4922      1.00000
     43      -1.3377      1.00000
     44      -1.2490      1.00000
     45      -1.2454      1.00000
     46      -1.2049      1.00000
     47      -1.1979      1.00000
     48      -1.1671      1.00000
     49      -1.0044      1.00000
     50      -0.8493      1.00000
     51      -0.6105      1.00000
     52      -0.5360      1.00000
     53      -0.3866      1.00000
     54      -0.2003      1.00000
     55      -0.1735      1.00000
     56      -0.0895      1.00000
     57      -0.0254      1.00000
     58      -0.0189      1.00000
     59       0.0444      1.00000
     60       0.0785      1.00000
     61       0.2195      0.72917
     62       0.2412      0.49896
     63       0.2510      0.38970
     64       0.4176      0.00000
     65       0.4263      0.00000
     66       0.5064      0.00000
     67       0.5661      0.00000
     68       0.5682      0.00000
     69       0.5709      0.00000
     70       0.6328      0.00000
     71       1.1621      0.00000
     72       1.2416      0.00000
     73       1.3634      0.00000
     74       1.6551      0.00000
     75       2.7454      0.00000
     76       2.8860      0.00000
     77       2.9397      0.00000
     78       2.9711      0.00000
     79       2.9784      0.00000
     80       3.0161      0.00000
     81       4.5424      0.00000
     82       5.4528      0.00000
     83       5.8474      0.00000
     84       5.9832      0.00000
     85       6.0567      0.00000
     86       6.1421      0.00000
     87       6.2338      0.00000
     88       6.3035      0.00000
     89       6.4866      0.00000
     90       6.5939      0.00000
     91       6.9950      0.00000
     92       7.0640      0.00000
     93       7.8329      0.00000
     94       7.9782      0.00000
     95       8.6876      0.00000
     96       9.3579      0.00000
     97       9.6717      0.00000
     98       9.9718      0.00000
     99      10.0956      0.00000
    100      10.5208      0.00000
    101      10.7885      0.00000
    102      10.9055      0.00000
    103      11.0297      0.00000
    104      11.2444      0.00000
    105      11.3076      0.00000
    106      11.3160      0.00000
    107      11.3816      0.00000
    108      11.6927      0.00000
    109      11.8025      0.00000
    110      11.9682      0.00000
    111      12.1615      0.00000
    112      12.2181      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9828      1.00000
      2     -16.2535      1.00000
      3      -8.2209      1.00000
      4      -7.1861      1.00000
      5      -7.1354      1.00000
      6      -6.2241      1.00000
      7      -5.9114      1.00000
      8      -5.8061      1.00000
      9      -5.6614      1.00000
     10      -5.5299      1.00000
     11      -5.4451      1.00000
     12      -5.3297      1.00000
     13      -5.2940      1.00000
     14      -5.1536      1.00000
     15      -5.0984      1.00000
     16      -4.8517      1.00000
     17      -4.8287      1.00000
     18      -4.6094      1.00000
     19      -4.5368      1.00000
     20      -4.4391      1.00000
     21      -4.4108      1.00000
     22      -4.1036      1.00000
     23      -4.0698      1.00000
     24      -4.0075      1.00000
     25      -3.9706      1.00000
     26      -3.8900      1.00000
     27      -3.8416      1.00000
     28      -3.6082      1.00000
     29      -3.5298      1.00000
     30      -3.4116      1.00000
     31      -3.2681      1.00000
     32      -3.2048      1.00000
     33      -3.1679      1.00000
     34      -3.1103      1.00000
     35      -3.0183      1.00000
     36      -2.9382      1.00000
     37      -2.8774      1.00000
     38      -2.8443      1.00000
     39      -2.7775      1.00000
     40      -2.7440      1.00000
     41      -2.7173      1.00000
     42      -2.6120      1.00000
     43      -2.4768      1.00000
     44      -2.4349      1.00000
     45      -2.3600      1.00000
     46      -2.0659      1.00000
     47      -1.9863      1.00000
     48      -1.9738      1.00000
     49      -1.8878      1.00000
     50      -1.6994      1.00000
     51      -1.6691      1.00000
     52      -1.5673      1.00000
     53      -1.5602      1.00000
     54      -1.4566      1.00000
     55      -1.4103      1.00000
     56      -1.2928      1.00000
     57      -1.2732      1.00000
     58      -1.1463      1.00000
     59      -0.9760      1.00000
     60      -0.8366      1.00000
     61      -0.7331      1.00000
     62      -0.6587      1.00000
     63      -0.5986      1.00000
     64      -0.4230      1.00000
     65      -0.3051      1.00000
     66      -0.0407      1.00000
     67      -0.0084      1.00000
     68       0.1347      0.99869
     69       0.2186      0.73758
     70       0.2884      0.09031
     71       0.6733      0.00000
     72       1.6277      0.00000
     73       2.1815      0.00000
     74       2.2468      0.00000
     75       2.2854      0.00000
     76       3.0643      0.00000
     77       3.1494      0.00000
     78       4.4687      0.00000
     79       4.8158      0.00000
     80       4.9818      0.00000
     81       5.0282      0.00000
     82       5.7616      0.00000
     83       6.2709      0.00000
     84       7.0326      0.00000
     85       7.4095      0.00000
     86       7.5596      0.00000
     87       7.6271      0.00000
     88       7.6384      0.00000
     89       7.7040      0.00000
     90       8.1050      0.00000
     91       8.1624      0.00000
     92       8.1798      0.00000
     93       8.3528      0.00000
     94       8.8750      0.00000
     95       9.0825      0.00000
     96       9.5785      0.00000
     97       9.6394      0.00000
     98       9.6799      0.00000
     99       9.7712      0.00000
    100       9.9950      0.00000
    101      10.1019      0.00000
    102      10.1717      0.00000
    103      10.5515      0.00000
    104      10.7595      0.00000
    105      10.9231      0.00000
    106      11.1502      0.00000
    107      11.6205      0.00000
    108      11.6580      0.00000
    109      11.8995      0.00000
    110      12.2380      0.00000
    111      12.4724      0.00000
    112      12.6108      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9822      1.00000
      2     -16.2596      1.00000
      3      -8.1990      1.00000
      4      -7.1726      1.00000
      5      -7.1332      1.00000
      6      -6.1757      1.00000
      7      -5.9152      1.00000
      8      -5.8554      1.00000
      9      -5.5778      1.00000
     10      -5.4930      1.00000
     11      -5.4371      1.00000
     12      -5.3260      1.00000
     13      -5.3241      1.00000
     14      -5.1638      1.00000
     15      -5.1184      1.00000
     16      -4.8504      1.00000
     17      -4.8297      1.00000
     18      -4.5935      1.00000
     19      -4.5382      1.00000
     20      -4.4470      1.00000
     21      -4.4208      1.00000
     22      -4.1275      1.00000
     23      -4.0482      1.00000
     24      -4.0159      1.00000
     25      -3.9610      1.00000
     26      -3.9386      1.00000
     27      -3.8436      1.00000
     28      -3.6540      1.00000
     29      -3.5289      1.00000
     30      -3.4422      1.00000
     31      -3.2856      1.00000
     32      -3.2161      1.00000
     33      -3.1985      1.00000
     34      -3.1417      1.00000
     35      -3.0285      1.00000
     36      -2.8829      1.00000
     37      -2.8482      1.00000
     38      -2.7996      1.00000
     39      -2.7744      1.00000
     40      -2.7509      1.00000
     41      -2.7262      1.00000
     42      -2.5990      1.00000
     43      -2.5028      1.00000
     44      -2.4245      1.00000
     45      -2.3392      1.00000
     46      -2.0063      1.00000
     47      -1.9859      1.00000
     48      -1.9311      1.00000
     49      -1.8243      1.00000
     50      -1.7712      1.00000
     51      -1.6539      1.00000
     52      -1.5695      1.00000
     53      -1.5488      1.00000
     54      -1.4658      1.00000
     55      -1.4430      1.00000
     56      -1.3926      1.00000
     57      -1.2855      1.00000
     58      -1.1509      1.00000
     59      -1.1123      1.00000
     60      -0.7187      1.00000
     61      -0.7056      1.00000
     62      -0.6542      1.00000
     63      -0.6007      1.00000
     64      -0.4667      1.00000
     65      -0.2891      1.00000
     66      -0.0549      1.00000
     67       0.0054      1.00000
     68       0.1121      0.99987
     69       0.1920      0.91728
     70       0.3098      0.02595
     71       0.6447      0.00000
     72       1.6595      0.00000
     73       2.2198      0.00000
     74       2.2681      0.00000
     75       2.2968      0.00000
     76       3.1071      0.00000
     77       3.1473      0.00000
     78       4.2698      0.00000
     79       4.7645      0.00000
     80       4.9161      0.00000
     81       5.0843      0.00000
     82       5.7969      0.00000
     83       6.3919      0.00000
     84       6.8504      0.00000
     85       7.4256      0.00000
     86       7.5868      0.00000
     87       7.6476      0.00000
     88       7.6852      0.00000
     89       7.6946      0.00000
     90       7.9763      0.00000
     91       8.1373      0.00000
     92       8.2043      0.00000
     93       8.4831      0.00000
     94       8.8129      0.00000
     95       9.1650      0.00000
     96       9.5338      0.00000
     97       9.6260      0.00000
     98       9.6720      0.00000
     99       9.7597      0.00000
    100       9.9791      0.00000
    101      10.0809      0.00000
    102      10.3258      0.00000
    103      10.5394      0.00000
    104      10.7752      0.00000
    105      10.9912      0.00000
    106      11.2759      0.00000
    107      11.4950      0.00000
    108      11.7830      0.00000
    109      11.9287      0.00000
    110      12.2745      0.00000
    111      12.5596      0.00000
    112      12.6478      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9826      1.00000
      2     -16.2560      1.00000
      3      -8.2141      1.00000
      4      -7.1681      1.00000
      5      -7.1399      1.00000
      6      -6.1872      1.00000
      7      -5.8969      1.00000
      8      -5.8647      1.00000
      9      -5.6349      1.00000
     10      -5.5078      1.00000
     11      -5.4199      1.00000
     12      -5.3250      1.00000
     13      -5.2923      1.00000
     14      -5.1405      1.00000
     15      -5.1024      1.00000
     16      -4.8511      1.00000
     17      -4.8277      1.00000
     18      -4.6148      1.00000
     19      -4.5456      1.00000
     20      -4.4513      1.00000
     21      -4.4122      1.00000
     22      -4.0973      1.00000
     23      -4.0739      1.00000
     24      -4.0107      1.00000
     25      -3.9671      1.00000
     26      -3.9179      1.00000
     27      -3.8565      1.00000
     28      -3.6236      1.00000
     29      -3.5400      1.00000
     30      -3.4250      1.00000
     31      -3.2839      1.00000
     32      -3.2098      1.00000
     33      -3.1851      1.00000
     34      -3.1314      1.00000
     35      -3.0199      1.00000
     36      -2.8801      1.00000
     37      -2.8595      1.00000
     38      -2.8400      1.00000
     39      -2.7775      1.00000
     40      -2.7582      1.00000
     41      -2.7320      1.00000
     42      -2.6022      1.00000
     43      -2.4926      1.00000
     44      -2.4342      1.00000
     45      -2.3413      1.00000
     46      -2.0572      1.00000
     47      -1.9849      1.00000
     48      -1.9707      1.00000
     49      -1.8480      1.00000
     50      -1.6939      1.00000
     51      -1.6370      1.00000
     52      -1.5848      1.00000
     53      -1.5589      1.00000
     54      -1.4570      1.00000
     55      -1.4209      1.00000
     56      -1.3930      1.00000
     57      -1.2806      1.00000
     58      -1.1533      1.00000
     59      -1.0905      1.00000
     60      -0.7510      1.00000
     61      -0.6989      1.00000
     62      -0.6416      1.00000
     63      -0.5953      1.00000
     64      -0.4336      1.00000
     65      -0.3328      1.00000
     66      -0.0411      1.00000
     67       0.0110      1.00000
     68       0.1230      0.99958
     69       0.2090      0.81814
     70       0.3031      0.03969
     71       0.6255      0.00000
     72       1.6999      0.00000
     73       2.1762      0.00000
     74       2.2388      0.00000
     75       2.2922      0.00000
     76       3.0890      0.00000
     77       3.1574      0.00000
     78       4.4075      0.00000
     79       4.6793      0.00000
     80       4.9259      0.00000
     81       5.1177      0.00000
     82       5.6575      0.00000
     83       6.3504      0.00000
     84       6.9554      0.00000
     85       7.4873      0.00000
     86       7.5335      0.00000
     87       7.6032      0.00000
     88       7.6536      0.00000
     89       7.7170      0.00000
     90       8.0500      0.00000
     91       8.1648      0.00000
     92       8.1949      0.00000
     93       8.5337      0.00000
     94       8.9162      0.00000
     95       9.1286      0.00000
     96       9.5071      0.00000
     97       9.6409      0.00000
     98       9.7727      0.00000
     99       9.8256      0.00000
    100       9.9957      0.00000
    101      10.0526      0.00000
    102      10.3527      0.00000
    103      10.5257      0.00000
    104      10.8116      0.00000
    105      11.0771      0.00000
    106      11.2962      0.00000
    107      11.5409      0.00000
    108      11.6444      0.00000
    109      11.7383      0.00000
    110      12.2321      0.00000
    111      12.5129      0.00000
    112      12.6075      0.00000
 Fermi energy:         0.2410700851

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9768      1.00000
      2     -16.2393      1.00000
      3      -8.9968      1.00000
      4      -8.1909      1.00000
      5      -7.3698      1.00000
      6      -6.8491      1.00000
      7      -6.3726      1.00000
      8      -6.3183      1.00000
      9      -6.3061      1.00000
     10      -6.2038      1.00000
     11      -6.1397      1.00000
     12      -6.1346      1.00000
     13      -6.0018      1.00000
     14      -5.7431      1.00000
     15      -5.7188      1.00000
     16      -5.6830      1.00000
     17      -5.6498      1.00000
     18      -5.4956      1.00000
     19      -5.4628      1.00000
     20      -5.3270      1.00000
     21      -4.1970      1.00000
     22      -3.9719      1.00000
     23      -3.9402      1.00000
     24      -3.7307      1.00000
     25      -3.7156      1.00000
     26      -3.6786      1.00000
     27      -3.5017      1.00000
     28      -3.3400      1.00000
     29      -3.3362      1.00000
     30      -3.0992      1.00000
     31      -3.0832      1.00000
     32      -2.9974      1.00000
     33      -2.9952      1.00000
     34      -2.9035      1.00000
     35      -2.6614      1.00000
     36      -2.6325      1.00000
     37      -2.6079      1.00000
     38      -2.4790      1.00000
     39      -2.1878      1.00000
     40      -2.0634      1.00000
     41      -1.9531      1.00000
     42      -1.4573      1.00000
     43      -1.2611      1.00000
     44      -1.2048      1.00000
     45      -1.1778      1.00000
     46      -1.1552      1.00000
     47      -1.1366      1.00000
     48      -1.1230      1.00000
     49      -0.9307      1.00000
     50      -0.8100      1.00000
     51      -0.5768      1.00000
     52      -0.5107      1.00000
     53      -0.3482      1.00000
     54      -0.1319      1.00000
     55      -0.1089      1.00000
     56      -0.0376      1.00000
     57       0.0233      1.00000
     58       0.0295      1.00000
     59       0.1056      0.99994
     60       0.1440      0.99697
     61       0.3678      0.00017
     62       0.3739      0.00009
     63       0.3841      0.00003
     64       0.4588      0.00000
     65       0.4605      0.00000
     66       0.5579      0.00000
     67       0.6060      0.00000
     68       0.6453      0.00000
     69       0.6510      0.00000
     70       0.6594      0.00000
     71       1.1783      0.00000
     72       1.2480      0.00000
     73       1.3720      0.00000
     74       1.6707      0.00000
     75       2.7814      0.00000
     76       2.9314      0.00000
     77       2.9898      0.00000
     78       3.0043      0.00000
     79       3.0114      0.00000
     80       3.0662      0.00000
     81       4.5492      0.00000
     82       5.4670      0.00000
     83       5.8587      0.00000
     84       6.0035      0.00000
     85       6.0859      0.00000
     86       6.2011      0.00000
     87       6.2686      0.00000
     88       6.3298      0.00000
     89       6.5253      0.00000
     90       6.6421      0.00000
     91       7.0426      0.00000
     92       7.1128      0.00000
     93       7.8643      0.00000
     94       8.0017      0.00000
     95       8.7219      0.00000
     96       9.3701      0.00000
     97       9.6842      0.00000
     98       9.9849      0.00000
     99      10.1141      0.00000
    100      10.5318      0.00000
    101      10.8103      0.00000
    102      10.9231      0.00000
    103      11.0427      0.00000
    104      11.2618      0.00000
    105      11.3175      0.00000
    106      11.3236      0.00000
    107      11.3983      0.00000
    108      11.7059      0.00000
    109      11.8143      0.00000
    110      11.9815      0.00000
    111      12.1790      0.00000
    112      12.2373      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9759      1.00000
      2     -16.2420      1.00000
      3      -8.2154      1.00000
      4      -7.1663      1.00000
      5      -7.1135      1.00000
      6      -6.2135      1.00000
      7      -5.8924      1.00000
      8      -5.7848      1.00000
      9      -5.6369      1.00000
     10      -5.4773      1.00000
     11      -5.3909      1.00000
     12      -5.2852      1.00000
     13      -5.2565      1.00000
     14      -5.1073      1.00000
     15      -5.0548      1.00000
     16      -4.7668      1.00000
     17      -4.7302      1.00000
     18      -4.5511      1.00000
     19      -4.4945      1.00000
     20      -4.4063      1.00000
     21      -4.3734      1.00000
     22      -4.0728      1.00000
     23      -3.9990      1.00000
     24      -3.9439      1.00000
     25      -3.9178      1.00000
     26      -3.8336      1.00000
     27      -3.7781      1.00000
     28      -3.5627      1.00000
     29      -3.4761      1.00000
     30      -3.3820      1.00000
     31      -3.2309      1.00000
     32      -3.1565      1.00000
     33      -3.1413      1.00000
     34      -3.0659      1.00000
     35      -2.9922      1.00000
     36      -2.8982      1.00000
     37      -2.8369      1.00000
     38      -2.8135      1.00000
     39      -2.7402      1.00000
     40      -2.7074      1.00000
     41      -2.6891      1.00000
     42      -2.5642      1.00000
     43      -2.4313      1.00000
     44      -2.3670      1.00000
     45      -2.2814      1.00000
     46      -2.0160      1.00000
     47      -1.8934      1.00000
     48      -1.8674      1.00000
     49      -1.8421      1.00000
     50      -1.6530      1.00000
     51      -1.6354      1.00000
     52      -1.5399      1.00000
     53      -1.4985      1.00000
     54      -1.4212      1.00000
     55      -1.3564      1.00000
     56      -1.2498      1.00000
     57      -1.2332      1.00000
     58      -1.0880      1.00000
     59      -0.9135      1.00000
     60      -0.7884      1.00000
     61      -0.6731      1.00000
     62      -0.6113      1.00000
     63      -0.5160      1.00000
     64      -0.3704      1.00000
     65      -0.2485      1.00000
     66       0.0128      1.00000
     67       0.0499      1.00000
     68       0.2055      0.84250
     69       0.3405      0.00246
     70       0.3793      0.00005
     71       0.7207      0.00000
     72       1.6773      0.00000
     73       2.2340      0.00000
     74       2.3196      0.00000
     75       2.3470      0.00000
     76       3.0861      0.00000
     77       3.1856      0.00000
     78       4.4891      0.00000
     79       4.8377      0.00000
     80       5.0165      0.00000
     81       5.0574      0.00000
     82       5.7916      0.00000
     83       6.2806      0.00000
     84       7.0500      0.00000
     85       7.4231      0.00000
     86       7.5951      0.00000
     87       7.6529      0.00000
     88       7.6579      0.00000
     89       7.7296      0.00000
     90       8.1315      0.00000
     91       8.1909      0.00000
     92       8.2107      0.00000
     93       8.3797      0.00000
     94       8.9064      0.00000
     95       9.1019      0.00000
     96       9.5938      0.00000
     97       9.6663      0.00000
     98       9.7030      0.00000
     99       9.7956      0.00000
    100      10.0107      0.00000
    101      10.1189      0.00000
    102      10.1901      0.00000
    103      10.5632      0.00000
    104      10.7782      0.00000
    105      10.9578      0.00000
    106      11.1841      0.00000
    107      11.6353      0.00000
    108      11.6775      0.00000
    109      11.9198      0.00000
    110      12.2631      0.00000
    111      12.4963      0.00000
    112      12.6336      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9753      1.00000
      2     -16.2482      1.00000
      3      -8.1935      1.00000
      4      -7.1536      1.00000
      5      -7.1116      1.00000
      6      -6.1646      1.00000
      7      -5.8948      1.00000
      8      -5.8381      1.00000
      9      -5.5490      1.00000
     10      -5.4512      1.00000
     11      -5.3776      1.00000
     12      -5.2910      1.00000
     13      -5.2792      1.00000
     14      -5.1213      1.00000
     15      -5.0731      1.00000
     16      -4.7634      1.00000
     17      -4.7254      1.00000
     18      -4.5395      1.00000
     19      -4.4924      1.00000
     20      -4.4112      1.00000
     21      -4.3827      1.00000
     22      -4.1015      1.00000
     23      -3.9839      1.00000
     24      -3.9464      1.00000
     25      -3.9163      1.00000
     26      -3.8773      1.00000
     27      -3.7766      1.00000
     28      -3.6108      1.00000
     29      -3.4820      1.00000
     30      -3.3958      1.00000
     31      -3.2608      1.00000
     32      -3.1830      1.00000
     33      -3.1483      1.00000
     34      -3.0892      1.00000
     35      -2.9996      1.00000
     36      -2.8404      1.00000
     37      -2.8129      1.00000
     38      -2.7645      1.00000
     39      -2.7403      1.00000
     40      -2.7203      1.00000
     41      -2.6915      1.00000
     42      -2.5565      1.00000
     43      -2.4601      1.00000
     44      -2.3588      1.00000
     45      -2.2640      1.00000
     46      -1.9235      1.00000
     47      -1.8789      1.00000
     48      -1.8531      1.00000
     49      -1.7929      1.00000
     50      -1.7321      1.00000
     51      -1.6005      1.00000
     52      -1.5468      1.00000
     53      -1.4890      1.00000
     54      -1.4264      1.00000
     55      -1.4087      1.00000
     56      -1.3430      1.00000
     57      -1.2367      1.00000
     58      -1.0955      1.00000
     59      -1.0545      1.00000
     60      -0.6620      1.00000
     61      -0.6220      1.00000
     62      -0.6039      1.00000
     63      -0.5529      1.00000
     64      -0.4104      1.00000
     65      -0.2290      1.00000
     66      -0.0077      1.00000
     67       0.0678      1.00000
     68       0.1791      0.96016
     69       0.3132      0.02068
     70       0.3942      0.00001
     71       0.7040      0.00000
     72       1.7094      0.00000
     73       2.2743      0.00000
     74       2.3368      0.00000
     75       2.3543      0.00000
     76       3.1364      0.00000
     77       3.1748      0.00000
     78       4.2843      0.00000
     79       4.7903      0.00000
     80       4.9519      0.00000
     81       5.1149      0.00000
     82       5.8232      0.00000
     83       6.4044      0.00000
     84       6.8638      0.00000
     85       7.4389      0.00000
     86       7.5996      0.00000
     87       7.6862      0.00000
     88       7.7157      0.00000
     89       7.7249      0.00000
     90       8.0159      0.00000
     91       8.1606      0.00000
     92       8.2254      0.00000
     93       8.5091      0.00000
     94       8.8434      0.00000
     95       9.1883      0.00000
     96       9.5557      0.00000
     97       9.6564      0.00000
     98       9.6895      0.00000
     99       9.7823      0.00000
    100       9.9953      0.00000
    101      10.1003      0.00000
    102      10.3408      0.00000
    103      10.5511      0.00000
    104      10.7928      0.00000
    105      11.0205      0.00000
    106      11.3117      0.00000
    107      11.5200      0.00000
    108      11.7986      0.00000
    109      11.9460      0.00000
    110      12.2998      0.00000
    111      12.5860      0.00000
    112      12.6689      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9757      1.00000
      2     -16.2446      1.00000
      3      -8.2087      1.00000
      4      -7.1480      1.00000
      5      -7.1188      1.00000
      6      -6.1763      1.00000
      7      -5.8807      1.00000
      8      -5.8393      1.00000
      9      -5.6116      1.00000
     10      -5.4534      1.00000
     11      -5.3689      1.00000
     12      -5.2800      1.00000
     13      -5.2559      1.00000
     14      -5.0959      1.00000
     15      -5.0598      1.00000
     16      -4.7655      1.00000
     17      -4.7275      1.00000
     18      -4.5560      1.00000
     19      -4.5048      1.00000
     20      -4.4174      1.00000
     21      -4.3748      1.00000
     22      -4.0677      1.00000
     23      -4.0039      1.00000
     24      -3.9386      1.00000
     25      -3.9265      1.00000
     26      -3.8599      1.00000
     27      -3.7903      1.00000
     28      -3.5827      1.00000
     29      -3.4880      1.00000
     30      -3.3811      1.00000
     31      -3.2553      1.00000
     32      -3.1750      1.00000
     33      -3.1418      1.00000
     34      -3.0787      1.00000
     35      -2.9928      1.00000
     36      -2.8388      1.00000
     37      -2.8251      1.00000
     38      -2.8091      1.00000
     39      -2.7405      1.00000
     40      -2.7234      1.00000
     41      -2.6994      1.00000
     42      -2.5569      1.00000
     43      -2.4492      1.00000
     44      -2.3662      1.00000
     45      -2.2669      1.00000
     46      -2.0036      1.00000
     47      -1.8903      1.00000
     48      -1.8579      1.00000
     49      -1.8146      1.00000
     50      -1.6481      1.00000
     51      -1.5932      1.00000
     52      -1.5327      1.00000
     53      -1.5208      1.00000
     54      -1.4223      1.00000
     55      -1.3667      1.00000
     56      -1.3606      1.00000
     57      -1.2306      1.00000
     58      -1.0962      1.00000
     59      -1.0342      1.00000
     60      -0.6929      1.00000
     61      -0.6375      1.00000
     62      -0.5872      1.00000
     63      -0.5359      1.00000
     64      -0.3722      1.00000
     65      -0.2720      1.00000
     66       0.0094      1.00000
     67       0.0704      1.00000
     68       0.1902      0.92491
     69       0.3277      0.00712
     70       0.3927      0.00001
     71       0.6783      0.00000
     72       1.7504      0.00000
     73       2.2186      0.00000
     74       2.3189      0.00000
     75       2.3528      0.00000
     76       3.1148      0.00000
     77       3.1884      0.00000
     78       4.4257      0.00000
     79       4.7055      0.00000
     80       4.9552      0.00000
     81       5.1448      0.00000
     82       5.6899      0.00000
     83       6.3650      0.00000
     84       6.9699      0.00000
     85       7.4994      0.00000
     86       7.5470      0.00000
     87       7.6400      0.00000
     88       7.6855      0.00000
     89       7.7487      0.00000
     90       8.0897      0.00000
     91       8.1861      0.00000
     92       8.2181      0.00000
     93       8.5578      0.00000
     94       8.9491      0.00000
     95       9.1503      0.00000
     96       9.5249      0.00000
     97       9.6649      0.00000
     98       9.8048      0.00000
     99       9.8438      0.00000
    100      10.0170      0.00000
    101      10.0673      0.00000
    102      10.3676      0.00000
    103      10.5364      0.00000
    104      10.8295      0.00000
    105      11.1114      0.00000
    106      11.3262      0.00000
    107      11.5622      0.00000
    108      11.6624      0.00000
    109      11.7547      0.00000
    110      12.2572      0.00000
    111      12.5380      0.00000
    112      12.6346      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
 -6.622   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.188  -0.003  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.077  -0.072  -0.202  -0.003  -2.681  -0.049   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.490   0.112  -0.027   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.003  -0.202  -0.027   0.004   2.547   0.003   0.020   0.018  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.681  -0.051   0.049   0.020   0.002   2.632   0.033  -0.034   0.100  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.049  -2.938  -0.071   0.018  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.609   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.100  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.025   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.012   0.031   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.031   0.005   0.087   0.008  -0.016  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.016  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.004   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.111        -0.018
    CHARGE:  cpu time      0.4043: real time      0.4058
    FORLOC:  cpu time      0.0142: real time      0.0142
    FORNL :  cpu time      1.9355: real time      1.9365
    STRESS:  cpu time      3.2925: real time      3.2932
    FORCOR:  cpu time      0.0445: real time      0.0445
    FORHAR:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0874: real time      0.0874
    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   289.56963   289.56963   289.56963
  Ewald   35309.25902 35302.15920-42090.36881   128.94027   103.55432   101.01905
  Hartree 37499.97634 37517.73700-36580.41271    77.11538    53.55878    48.08051
  E(xc)    -592.07278  -592.21361  -598.17081     0.18023     0.20896     0.21950
  Local  -75127.52340-75145.62972 76226.63989  -192.42873  -145.42013  -136.24153
  n-local    -3.41686    -2.07583    -3.83930     3.94684     1.37238     1.35386
  augment   629.34633   629.13897   672.96801    -2.50447    -1.16571    -1.53959
  Kinetic  1975.43369  1981.64644  2093.56064   -15.58828   -12.00999   -12.96768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42801   -19.66793     9.94655    -0.33876     0.09860    -0.07588
  in kB     -56.97612   -57.67971    29.17002    -0.99347     0.28917    -0.22253
  external pressure =      -28.50 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.346E-01 0.192E+04   -.140E+00 -.448E-01 -.192E+04   0.929E-02 0.519E-02 -.120E+01   0.219E-03 0.132E-04 -.790E-04
   -.665E-01 0.813E-01 0.192E+04   0.138E+00 -.866E-01 -.192E+04   -.566E-01 0.395E-02 -.110E+01   -.218E-03 0.907E-04 -.150E-03
   0.767E-01 -.106E+00 0.192E+04   -.375E-01 0.146E+00 -.192E+04   -.180E-01 -.322E-01 -.127E+01   0.675E-04 -.174E-03 0.575E-04
   -.662E-02 0.680E-02 0.192E+04   0.346E-01 -.149E-01 -.192E+04   -.389E-01 0.711E-03 -.207E+01   -.682E-04 0.763E-04 -.236E-03
   0.504E+00 0.243E+01 0.216E+03   -.512E+00 -.273E+01 -.215E+03   0.212E-01 0.264E+00 0.101E+01   0.275E-04 0.105E-03 0.111E-02
   0.475E+00 -.941E+00 0.216E+03   -.428E+00 0.916E+00 -.216E+03   -.599E-01 0.496E-01 0.105E+01   -.262E-04 0.249E-04 0.120E-02
   -.257E+01 -.658E+00 0.214E+03   0.287E+01 0.873E+00 -.214E+03   -.260E+00 -.245E+00 0.100E+01   -.504E-04 -.556E-04 0.115E-02
   0.340E+01 -.666E+00 0.216E+03   -.361E+01 0.801E+00 -.215E+03   0.152E+00 -.111E+00 0.999E+00   0.493E-04 -.265E-04 0.111E-02
   0.157E+02 0.126E+02 -.133E+04   -.157E+02 -.125E+02 0.134E+04   -.293E-01 -.570E-01 -.108E+01   0.128E-03 -.148E-02 0.993E-03
   -.133E+02 0.444E+01 -.145E+04   0.132E+02 -.452E+01 0.145E+04   0.739E-01 0.874E-01 0.358E+00   0.187E-04 -.737E-03 0.901E-03
   -.785E+01 -.176E+02 -.145E+04   0.779E+01 0.178E+02 0.145E+04   0.625E-01 -.170E+00 0.116E+01   0.299E-03 -.870E-03 0.136E-02
   0.576E+01 -.627E+00 -.146E+04   -.572E+01 0.633E+00 0.146E+04   -.398E-01 -.313E-03 0.772E+00   -.139E-03 -.832E-03 0.123E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.659E+01   0.328E-03 0.398E-03 0.379E-03
   -.709E+02 -.162E+03 -.135E+04   0.534E+02 0.204E+03 0.136E+04   0.175E+02 -.414E+02 -.155E+02   0.168E-03 0.624E-03 0.373E-03
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.297E+02 0.218E+03   -.740E+01 0.327E+01 -.307E+00   -.339E-04 0.422E-04 0.132E-04
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.990E+01 0.227E+02   0.142E-13 0.142E-13 0.000E+00   0.335E+02 -.990E+01 -.228E+02   0.769E-03 -.280E-02 0.941E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004864     -0.004957     -1.022999
      4.15779      0.80017      8.00000         0.015079     -0.001273     -0.937795
      2.77186      3.20067      8.00000         0.021295      0.007991     -1.058721
      5.54372      3.20067      8.00000        -0.010922     -0.007401     -1.480678
      5.54372      1.60033     10.26321         0.013296     -0.040280      1.196353
      2.77186      1.60033     10.26321        -0.012824      0.024613      1.008340
      6.92965      4.00083     10.26321         0.043097     -0.030244      1.180292
      4.15779      4.00083     10.26321        -0.058288      0.023978      1.116112
      8.26848      4.80258     12.75411        -0.000063      0.004239      0.001088
      5.49927      4.79664     12.66122         0.000426      0.004584      0.000665
      6.88101      2.39806     12.67707         0.000858      0.004671     -0.000627
      4.11383      2.40050     12.66546         0.000685      0.004745     -0.000535
      8.24711      4.70864     14.77632        -0.004568      0.004918      0.000901
      0.71662      0.91787     15.39412        -0.001389      0.002715      0.000114
      1.61319      0.50490     15.42166        -0.001819      0.001699     -0.002510
 -----------------------------------------------------------------------------------
    total drift:                               -0.000808      0.000615     -0.000298


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73815554 eV

  energy  without entropy=      -84.71404572  energy(sigma->0) =      -84.72610063
 d Force = 0.1103243E-04[ 0.110E-04, 0.111E-04]  d Energy = 0.1103062E-04 0.181E-08
 d Force = 0.3894405E+00[ 0.389E+00, 0.389E+00]  d Ewald  = 0.3894405E+00-0.577E-09
 


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


    POTLOK:  cpu time      2.3426: real time      2.3433


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.149E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 310.0521
 eigenvalue spectrum of G is582.5586 37.5456


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


      MLFF:  cpu time      0.0008: real time      0.0016
    WAVPRE:  cpu time      0.2972: real time      0.2973
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2991: real time      0.2991
     LOOP+:  cpu time     38.3012: real time     38.3210


--------------------------------------- Ionic step       26  -------------------------------------------




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


    POTLOK:  cpu time      0.0913: real time      0.0915
    SETDIJ:  cpu time      2.1962: real time      2.1966
     EDDAV:  cpu time      1.3046: real time      1.3050
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2706: real time      0.2710
    MIXING:  cpu time      0.0808: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time      3.9442: real time      3.9457

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.6959257E-05  (-0.2093884E-03)
 number of electron     133.0000012 magnetization       1.1223606
 augmentation part       38.4829040 magnetization       0.5794433

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010666 electrons x Angstroem
 Tr[quadrupol]      -643.633715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82023E-03    rms(broyden)= 0.81600E-03
  rms(prec ) = 0.83968E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81528495
  Ewald energy   TEWEN  =     28521.39305679
  -Hartree energ DENC   =    -38437.61766576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70677893
  PAW double counting   =     11454.23743976   -11149.71014339
  entropy T*S    EENTRO =        -0.02410831
  eigenvalues    EBANDS =      -484.11475085
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814852 eV

  energy without entropy =      -84.71404021  energy(sigma->0) =      -84.72609436


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1089: real time      0.1094
    SETDIJ:  cpu time      2.1952: real time      2.1974
     EDDAV:  cpu time      1.3485: real time      1.3496
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2769: real time      0.2780
    MIXING:  cpu time      0.0681: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time      3.9983: real time      4.0037

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2267217E-05  (-0.2734915E-05)
 number of electron     133.0000012 magnetization       1.1223617
 augmentation part       38.4828587 magnetization       0.5794408

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010683 electrons x Angstroem
 Tr[quadrupol]      -643.633740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.246070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53272E-03    rms(broyden)= 0.53214E-03
  rms(prec ) = 0.56031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8525
  0.8525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81568498
  Ewald energy   TEWEN  =     28521.39305679
  -Hartree energ DENC   =    -38437.61730294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70669989
  PAW double counting   =     11454.24570713   -11149.71841362
  entropy T*S    EENTRO =        -0.02410918
  eigenvalues    EBANDS =      -484.11543319
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815078 eV

  energy without entropy =      -84.71404160  energy(sigma->0) =      -84.72609619


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1036
    SETDIJ:  cpu time      2.2298: real time      2.2310
     EDDAV:  cpu time      1.3521: real time      1.3524
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2741: real time      0.2741
    MIXING:  cpu time      0.0684: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time      4.0283: real time      4.0302

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.4233880E-07  (-0.1202436E-06)
 number of electron     133.0000012 magnetization       1.1223692
 augmentation part       38.4829268 magnetization       0.5794167

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010595 electrons x Angstroem
 Tr[quadrupol]      -643.633508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40395E-03    rms(broyden)= 0.40388E-03
  rms(prec ) = 0.48214E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8521
  1.1798  0.5244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81365456
  Ewald energy   TEWEN  =     28521.39305679
  -Hartree energ DENC   =    -38437.61316502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70675174
  PAW double counting   =     11454.24432704   -11149.71714182
  entropy T*S    EENTRO =        -0.02410501
  eigenvalues    EBANDS =      -484.11748837
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815074 eV

  energy without entropy =      -84.71404573  energy(sigma->0) =      -84.72609824


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1008
    SETDIJ:  cpu time      2.1906: real time      2.1912
     EDDAV:  cpu time      1.2227: real time      1.2231
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2698: real time      0.2699
    MIXING:  cpu time      0.0694: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time      3.8538: real time      3.8550

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4100511E-06  (-0.3297016E-06)
 number of electron     133.0000012 magnetization       1.1223762
 augmentation part       38.4829075 magnetization       0.5794622

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010798 electrons x Angstroem
 Tr[quadrupol]      -643.633689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.248720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53502E-03    rms(broyden)= 0.53497E-03
  rms(prec ) = 0.77148E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8318
  1.5859  0.6727  0.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81833401
  Ewald energy   TEWEN  =     28521.39305679
  -Hartree energ DENC   =    -38437.61258298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70666411
  PAW double counting   =     11454.25029438   -11149.72307377
  entropy T*S    EENTRO =        -0.02411763
  eigenvalues    EBANDS =      -484.12268542
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815115 eV

  energy without entropy =      -84.71403352  energy(sigma->0) =      -84.72609233


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.2028: real time      2.2036
     EDDAV:  cpu time      1.2660: real time      1.2664
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2940: real time      0.2944
    MIXING:  cpu time      0.0698: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time      3.9321: real time      3.9339

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3646419E-06  (-0.2770803E-06)
 number of electron     133.0000012 magnetization       1.1223703
 augmentation part       38.4828736 magnetization       0.5795124

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010624 electrons x Angstroem
 Tr[quadrupol]      -643.633684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34807E-03    rms(broyden)= 0.34805E-03
  rms(prec ) = 0.39653E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8922
  2.2311  0.8095  0.3481  0.1800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81431907
  Ewald energy   TEWEN  =     28521.39305679
  -Hartree energ DENC   =    -38437.61625765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70666045
  PAW double counting   =     11454.25738384   -11149.73015066
  entropy T*S    EENTRO =        -0.02410381
  eigenvalues    EBANDS =      -484.11501817
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815079 eV

  energy without entropy =      -84.71404698  energy(sigma->0) =      -84.72609888


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1108
    SETDIJ:  cpu time      2.1992: real time      2.2021
     EDDAV:  cpu time      1.1059: real time      1.1062
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.4160: real time      3.4197

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2659363E-07  (-0.2994917E-07)
 number of electron     133.0000012 magnetization       1.1223703
 augmentation part       38.4828736 magnetization       0.5795124

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010649 electrons x Angstroem
 Tr[quadrupol]      -643.633528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245299 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81491340
  Ewald energy   TEWEN  =     28521.39305679
  -Hartree energ DENC   =    -38437.61185771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70668123
  PAW double counting   =     11454.25674292   -11149.72954216
  entropy T*S    EENTRO =        -0.02411012
  eigenvalues    EBANDS =      -484.11999451
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815081 eV

  energy without entropy =      -84.71404069  energy(sigma->0) =      -84.72609575


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




 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 -73.5488       2 -73.5675       3 -73.5671       4 -73.5793       5 -73.9405
       6 -73.7784       7 -73.9288       8 -73.9430       9 -74.4337      10 -73.4702
      11 -73.5011      12 -73.4427      13 -76.5432      14 -76.9596      15 -39.8242
 
 
 
 E-fermi :   0.2410     XC(G=0):  -5.8521     alpha+bet : -5.8264

 val. band max:        0.2194556837   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2411290337   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216733500
 Fermi energy:         0.2410414233

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9839      1.00000
      2     -16.2508      1.00000
      3      -9.0121      1.00000
      4      -8.1971      1.00000
      5      -7.3771      1.00000
      6      -6.8946      1.00000
      7      -6.4402      1.00000
      8      -6.4006      1.00000
      9      -6.3929      1.00000
     10      -6.2345      1.00000
     11      -6.1716      1.00000
     12      -6.1676      1.00000
     13      -6.0234      1.00000
     14      -5.7642      1.00000
     15      -5.7375      1.00000
     16      -5.7150      1.00000
     17      -5.6693      1.00000
     18      -5.5525      1.00000
     19      -5.5182      1.00000
     20      -5.3627      1.00000
     21      -4.2146      1.00000
     22      -3.9948      1.00000
     23      -3.9626      1.00000
     24      -3.7938      1.00000
     25      -3.7768      1.00000
     26      -3.7439      1.00000
     27      -3.5879      1.00000
     28      -3.4575      1.00000
     29      -3.4555      1.00000
     30      -3.1460      1.00000
     31      -3.1349      1.00000
     32      -3.0280      1.00000
     33      -3.0231      1.00000
     34      -2.9451      1.00000
     35      -2.7247      1.00000
     36      -2.7020      1.00000
     37      -2.6604      1.00000
     38      -2.5098      1.00000
     39      -2.2168      1.00000
     40      -2.0884      1.00000
     41      -1.9817      1.00000
     42      -1.4922      1.00000
     43      -1.3378      1.00000
     44      -1.2491      1.00000
     45      -1.2454      1.00000
     46      -1.2050      1.00000
     47      -1.1979      1.00000
     48      -1.1672      1.00000
     49      -1.0045      1.00000
     50      -0.8493      1.00000
     51      -0.6105      1.00000
     52      -0.5360      1.00000
     53      -0.3866      1.00000
     54      -0.2004      1.00000
     55      -0.1735      1.00000
     56      -0.0895      1.00000
     57      -0.0254      1.00000
     58      -0.0189      1.00000
     59       0.0444      1.00000
     60       0.0784      1.00000
     61       0.2195      0.72925
     62       0.2411      0.49901
     63       0.2509      0.38974
     64       0.4176      0.00000
     65       0.4263      0.00000
     66       0.5064      0.00000
     67       0.5660      0.00000
     68       0.5682      0.00000
     69       0.5708      0.00000
     70       0.6328      0.00000
     71       1.1620      0.00000
     72       1.2415      0.00000
     73       1.3633      0.00000
     74       1.6551      0.00000
     75       2.7454      0.00000
     76       2.8861      0.00000
     77       2.9396      0.00000
     78       2.9711      0.00000
     79       2.9782      0.00000
     80       3.0161      0.00000
     81       4.5431      0.00000
     82       5.4550      0.00000
     83       5.8486      0.00000
     84       5.9839      0.00000
     85       6.0567      0.00000
     86       6.1421      0.00000
     87       6.2348      0.00000
     88       6.3036      0.00000
     89       6.4924      0.00000
     90       6.5941      0.00000
     91       6.9961      0.00000
     92       7.0642      0.00000
     93       7.8350      0.00000
     94       7.9806      0.00000
     95       8.6909      0.00000
     96       9.3587      0.00000
     97       9.6719      0.00000
     98       9.9724      0.00000
     99      10.0958      0.00000
    100      10.5212      0.00000
    101      10.7899      0.00000
    102      10.9062      0.00000
    103      11.0305      0.00000
    104      11.2454      0.00000
    105      11.3080      0.00000
    106      11.3164      0.00000
    107      11.3839      0.00000
    108      11.6951      0.00000
    109      11.8048      0.00000
    110      11.9719      0.00000
    111      12.1641      0.00000
    112      12.2242      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9830      1.00000
      2     -16.2535      1.00000
      3      -8.2211      1.00000
      4      -7.1861      1.00000
      5      -7.1354      1.00000
      6      -6.2241      1.00000
      7      -5.9115      1.00000
      8      -5.8061      1.00000
      9      -5.6616      1.00000
     10      -5.5299      1.00000
     11      -5.4451      1.00000
     12      -5.3297      1.00000
     13      -5.2941      1.00000
     14      -5.1537      1.00000
     15      -5.0985      1.00000
     16      -4.8518      1.00000
     17      -4.8287      1.00000
     18      -4.6095      1.00000
     19      -4.5369      1.00000
     20      -4.4391      1.00000
     21      -4.4109      1.00000
     22      -4.1036      1.00000
     23      -4.0698      1.00000
     24      -4.0075      1.00000
     25      -3.9707      1.00000
     26      -3.8901      1.00000
     27      -3.8417      1.00000
     28      -3.6084      1.00000
     29      -3.5299      1.00000
     30      -3.4116      1.00000
     31      -3.2682      1.00000
     32      -3.2048      1.00000
     33      -3.1679      1.00000
     34      -3.1103      1.00000
     35      -3.0184      1.00000
     36      -2.9382      1.00000
     37      -2.8775      1.00000
     38      -2.8443      1.00000
     39      -2.7775      1.00000
     40      -2.7441      1.00000
     41      -2.7173      1.00000
     42      -2.6120      1.00000
     43      -2.4769      1.00000
     44      -2.4349      1.00000
     45      -2.3599      1.00000
     46      -2.0659      1.00000
     47      -1.9864      1.00000
     48      -1.9739      1.00000
     49      -1.8879      1.00000
     50      -1.6994      1.00000
     51      -1.6691      1.00000
     52      -1.5674      1.00000
     53      -1.5602      1.00000
     54      -1.4566      1.00000
     55      -1.4104      1.00000
     56      -1.2928      1.00000
     57      -1.2732      1.00000
     58      -1.1463      1.00000
     59      -0.9761      1.00000
     60      -0.8366      1.00000
     61      -0.7332      1.00000
     62      -0.6586      1.00000
     63      -0.5986      1.00000
     64      -0.4231      1.00000
     65      -0.3051      1.00000
     66      -0.0407      1.00000
     67      -0.0085      1.00000
     68       0.1346      0.99870
     69       0.2185      0.73771
     70       0.2884      0.09005
     71       0.6734      0.00000
     72       1.6277      0.00000
     73       2.1815      0.00000
     74       2.2468      0.00000
     75       2.2854      0.00000
     76       3.0643      0.00000
     77       3.1493      0.00000
     78       4.4687      0.00000
     79       4.8158      0.00000
     80       4.9818      0.00000
     81       5.0282      0.00000
     82       5.7617      0.00000
     83       6.2719      0.00000
     84       7.0361      0.00000
     85       7.4110      0.00000
     86       7.5598      0.00000
     87       7.6284      0.00000
     88       7.6407      0.00000
     89       7.7079      0.00000
     90       8.1084      0.00000
     91       8.1652      0.00000
     92       8.1836      0.00000
     93       8.3536      0.00000
     94       8.8760      0.00000
     95       9.0839      0.00000
     96       9.5801      0.00000
     97       9.6437      0.00000
     98       9.6824      0.00000
     99       9.7726      0.00000
    100       9.9970      0.00000
    101      10.1051      0.00000
    102      10.1737      0.00000
    103      10.5522      0.00000
    104      10.7609      0.00000
    105      10.9322      0.00000
    106      11.1583      0.00000
    107      11.6214      0.00000
    108      11.6602      0.00000
    109      11.9024      0.00000
    110      12.2400      0.00000
    111      12.4747      0.00000
    112      12.6137      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9824      1.00000
      2     -16.2597      1.00000
      3      -8.1992      1.00000
      4      -7.1726      1.00000
      5      -7.1333      1.00000
      6      -6.1757      1.00000
      7      -5.9153      1.00000
      8      -5.8555      1.00000
      9      -5.5780      1.00000
     10      -5.4931      1.00000
     11      -5.4372      1.00000
     12      -5.3260      1.00000
     13      -5.3241      1.00000
     14      -5.1638      1.00000
     15      -5.1185      1.00000
     16      -4.8504      1.00000
     17      -4.8297      1.00000
     18      -4.5936      1.00000
     19      -4.5382      1.00000
     20      -4.4471      1.00000
     21      -4.4209      1.00000
     22      -4.1276      1.00000
     23      -4.0483      1.00000
     24      -4.0160      1.00000
     25      -3.9610      1.00000
     26      -3.9386      1.00000
     27      -3.8437      1.00000
     28      -3.6541      1.00000
     29      -3.5289      1.00000
     30      -3.4422      1.00000
     31      -3.2856      1.00000
     32      -3.2162      1.00000
     33      -3.1985      1.00000
     34      -3.1418      1.00000
     35      -3.0285      1.00000
     36      -2.8829      1.00000
     37      -2.8483      1.00000
     38      -2.7996      1.00000
     39      -2.7744      1.00000
     40      -2.7509      1.00000
     41      -2.7262      1.00000
     42      -2.5990      1.00000
     43      -2.5028      1.00000
     44      -2.4245      1.00000
     45      -2.3393      1.00000
     46      -2.0063      1.00000
     47      -1.9860      1.00000
     48      -1.9311      1.00000
     49      -1.8244      1.00000
     50      -1.7713      1.00000
     51      -1.6539      1.00000
     52      -1.5695      1.00000
     53      -1.5489      1.00000
     54      -1.4658      1.00000
     55      -1.4431      1.00000
     56      -1.3926      1.00000
     57      -1.2855      1.00000
     58      -1.1510      1.00000
     59      -1.1123      1.00000
     60      -0.7187      1.00000
     61      -0.7057      1.00000
     62      -0.6543      1.00000
     63      -0.6007      1.00000
     64      -0.4666      1.00000
     65      -0.2891      1.00000
     66      -0.0550      1.00000
     67       0.0054      1.00000
     68       0.1120      0.99987
     69       0.1920      0.91723
     70       0.3098      0.02591
     71       0.6447      0.00000
     72       1.6595      0.00000
     73       2.2198      0.00000
     74       2.2681      0.00000
     75       2.2968      0.00000
     76       3.1070      0.00000
     77       3.1473      0.00000
     78       4.2698      0.00000
     79       4.7645      0.00000
     80       4.9160      0.00000
     81       5.0843      0.00000
     82       5.7970      0.00000
     83       6.3927      0.00000
     84       6.8529      0.00000
     85       7.4269      0.00000
     86       7.5887      0.00000
     87       7.6482      0.00000
     88       7.6877      0.00000
     89       7.6988      0.00000
     90       7.9844      0.00000
     91       8.1374      0.00000
     92       8.2049      0.00000
     93       8.4839      0.00000
     94       8.8141      0.00000
     95       9.1675      0.00000
     96       9.5370      0.00000
     97       9.6298      0.00000
     98       9.6729      0.00000
     99       9.7613      0.00000
    100       9.9824      0.00000
    101      10.0830      0.00000
    102      10.3286      0.00000
    103      10.5415      0.00000
    104      10.7764      0.00000
    105      10.9979      0.00000
    106      11.2835      0.00000
    107      11.4987      0.00000
    108      11.7841      0.00000
    109      11.9304      0.00000
    110      12.2766      0.00000
    111      12.5644      0.00000
    112      12.6506      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9828      1.00000
      2     -16.2561      1.00000
      3      -8.2142      1.00000
      4      -7.1682      1.00000
      5      -7.1400      1.00000
      6      -6.1871      1.00000
      7      -5.8970      1.00000
      8      -5.8647      1.00000
      9      -5.6352      1.00000
     10      -5.5079      1.00000
     11      -5.4200      1.00000
     12      -5.3251      1.00000
     13      -5.2924      1.00000
     14      -5.1406      1.00000
     15      -5.1025      1.00000
     16      -4.8512      1.00000
     17      -4.8277      1.00000
     18      -4.6148      1.00000
     19      -4.5456      1.00000
     20      -4.4513      1.00000
     21      -4.4122      1.00000
     22      -4.0973      1.00000
     23      -4.0739      1.00000
     24      -4.0108      1.00000
     25      -3.9672      1.00000
     26      -3.9180      1.00000
     27      -3.8565      1.00000
     28      -3.6235      1.00000
     29      -3.5400      1.00000
     30      -3.4250      1.00000
     31      -3.2839      1.00000
     32      -3.2098      1.00000
     33      -3.1851      1.00000
     34      -3.1314      1.00000
     35      -3.0199      1.00000
     36      -2.8801      1.00000
     37      -2.8596      1.00000
     38      -2.8400      1.00000
     39      -2.7775      1.00000
     40      -2.7583      1.00000
     41      -2.7321      1.00000
     42      -2.6022      1.00000
     43      -2.4925      1.00000
     44      -2.4343      1.00000
     45      -2.3414      1.00000
     46      -2.0574      1.00000
     47      -1.9850      1.00000
     48      -1.9707      1.00000
     49      -1.8480      1.00000
     50      -1.6939      1.00000
     51      -1.6370      1.00000
     52      -1.5848      1.00000
     53      -1.5589      1.00000
     54      -1.4570      1.00000
     55      -1.4210      1.00000
     56      -1.3931      1.00000
     57      -1.2807      1.00000
     58      -1.1534      1.00000
     59      -1.0905      1.00000
     60      -0.7511      1.00000
     61      -0.6989      1.00000
     62      -0.6416      1.00000
     63      -0.5953      1.00000
     64      -0.4337      1.00000
     65      -0.3328      1.00000
     66      -0.0411      1.00000
     67       0.0111      1.00000
     68       0.1230      0.99958
     69       0.2089      0.81798
     70       0.3030      0.03989
     71       0.6254      0.00000
     72       1.6998      0.00000
     73       2.1762      0.00000
     74       2.2387      0.00000
     75       2.2922      0.00000
     76       3.0890      0.00000
     77       3.1573      0.00000
     78       4.4074      0.00000
     79       4.6792      0.00000
     80       4.9259      0.00000
     81       5.1178      0.00000
     82       5.6576      0.00000
     83       6.3514      0.00000
     84       6.9580      0.00000
     85       7.4887      0.00000
     86       7.5352      0.00000
     87       7.6036      0.00000
     88       7.6550      0.00000
     89       7.7226      0.00000
     90       8.0579      0.00000
     91       8.1651      0.00000
     92       8.1951      0.00000
     93       8.5339      0.00000
     94       8.9179      0.00000
     95       9.1322      0.00000
     96       9.5082      0.00000
     97       9.6432      0.00000
     98       9.7774      0.00000
     99       9.8277      0.00000
    100       9.9974      0.00000
    101      10.0554      0.00000
    102      10.3571      0.00000
    103      10.5264      0.00000
    104      10.8130      0.00000
    105      11.0850      0.00000
    106      11.3029      0.00000
    107      11.5444      0.00000
    108      11.6459      0.00000
    109      11.7397      0.00000
    110      12.2342      0.00000
    111      12.5155      0.00000
    112      12.6123      0.00000
 Fermi energy:         0.2410414233

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9770      1.00000
      2     -16.2393      1.00000
      3      -8.9969      1.00000
      4      -8.1911      1.00000
      5      -7.3699      1.00000
      6      -6.8491      1.00000
      7      -6.3726      1.00000
      8      -6.3183      1.00000
      9      -6.3061      1.00000
     10      -6.2038      1.00000
     11      -6.1398      1.00000
     12      -6.1346      1.00000
     13      -6.0018      1.00000
     14      -5.7431      1.00000
     15      -5.7188      1.00000
     16      -5.6832      1.00000
     17      -5.6498      1.00000
     18      -5.4956      1.00000
     19      -5.4628      1.00000
     20      -5.3271      1.00000
     21      -4.1970      1.00000
     22      -3.9720      1.00000
     23      -3.9402      1.00000
     24      -3.7308      1.00000
     25      -3.7157      1.00000
     26      -3.6786      1.00000
     27      -3.5017      1.00000
     28      -3.3400      1.00000
     29      -3.3362      1.00000
     30      -3.0992      1.00000
     31      -3.0833      1.00000
     32      -2.9974      1.00000
     33      -2.9952      1.00000
     34      -2.9036      1.00000
     35      -2.6615      1.00000
     36      -2.6325      1.00000
     37      -2.6079      1.00000
     38      -2.4791      1.00000
     39      -2.1879      1.00000
     40      -2.0635      1.00000
     41      -1.9531      1.00000
     42      -1.4573      1.00000
     43      -1.2612      1.00000
     44      -1.2049      1.00000
     45      -1.1779      1.00000
     46      -1.1552      1.00000
     47      -1.1367      1.00000
     48      -1.1231      1.00000
     49      -0.9308      1.00000
     50      -0.8100      1.00000
     51      -0.5768      1.00000
     52      -0.5108      1.00000
     53      -0.3482      1.00000
     54      -0.1319      1.00000
     55      -0.1089      1.00000
     56      -0.0376      1.00000
     57       0.0232      1.00000
     58       0.0294      1.00000
     59       0.1055      0.99994
     60       0.1440      0.99698
     61       0.3678      0.00017
     62       0.3739      0.00009
     63       0.3840      0.00003
     64       0.4588      0.00000
     65       0.4605      0.00000
     66       0.5579      0.00000
     67       0.6060      0.00000
     68       0.6452      0.00000
     69       0.6510      0.00000
     70       0.6594      0.00000
     71       1.1782      0.00000
     72       1.2480      0.00000
     73       1.3720      0.00000
     74       1.6707      0.00000
     75       2.7814      0.00000
     76       2.9316      0.00000
     77       2.9896      0.00000
     78       3.0042      0.00000
     79       3.0114      0.00000
     80       3.0661      0.00000
     81       4.5493      0.00000
     82       5.4644      0.00000
     83       5.8557      0.00000
     84       6.0030      0.00000
     85       6.0859      0.00000
     86       6.2011      0.00000
     87       6.2674      0.00000
     88       6.3297      0.00000
     89       6.5163      0.00000
     90       6.6419      0.00000
     91       7.0400      0.00000
     92       7.1127      0.00000
     93       7.8591      0.00000
     94       7.9990      0.00000
     95       8.7171      0.00000
     96       9.3693      0.00000
     97       9.6844      0.00000
     98       9.9845      0.00000
     99      10.1138      0.00000
    100      10.5318      0.00000
    101      10.8082      0.00000
    102      10.9218      0.00000
    103      11.0427      0.00000
    104      11.2598      0.00000
    105      11.3167      0.00000
    106      11.3231      0.00000
    107      11.3943      0.00000
    108      11.7044      0.00000
    109      11.8123      0.00000
    110      11.9787      0.00000
    111      12.1750      0.00000
    112      12.2317      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9762      1.00000
      2     -16.2420      1.00000
      3      -8.2156      1.00000
      4      -7.1663      1.00000
      5      -7.1135      1.00000
      6      -6.2135      1.00000
      7      -5.8925      1.00000
      8      -5.7848      1.00000
      9      -5.6370      1.00000
     10      -5.4774      1.00000
     11      -5.3909      1.00000
     12      -5.2852      1.00000
     13      -5.2565      1.00000
     14      -5.1074      1.00000
     15      -5.0549      1.00000
     16      -4.7668      1.00000
     17      -4.7302      1.00000
     18      -4.5512      1.00000
     19      -4.4946      1.00000
     20      -4.4064      1.00000
     21      -4.3735      1.00000
     22      -4.0729      1.00000
     23      -3.9991      1.00000
     24      -3.9440      1.00000
     25      -3.9178      1.00000
     26      -3.8337      1.00000
     27      -3.7782      1.00000
     28      -3.5629      1.00000
     29      -3.4761      1.00000
     30      -3.3820      1.00000
     31      -3.2309      1.00000
     32      -3.1565      1.00000
     33      -3.1413      1.00000
     34      -3.0659      1.00000
     35      -2.9923      1.00000
     36      -2.8982      1.00000
     37      -2.8369      1.00000
     38      -2.8136      1.00000
     39      -2.7402      1.00000
     40      -2.7075      1.00000
     41      -2.6891      1.00000
     42      -2.5642      1.00000
     43      -2.4315      1.00000
     44      -2.3670      1.00000
     45      -2.2814      1.00000
     46      -2.0160      1.00000
     47      -1.8935      1.00000
     48      -1.8675      1.00000
     49      -1.8423      1.00000
     50      -1.6530      1.00000
     51      -1.6354      1.00000
     52      -1.5399      1.00000
     53      -1.4985      1.00000
     54      -1.4212      1.00000
     55      -1.3564      1.00000
     56      -1.2498      1.00000
     57      -1.2333      1.00000
     58      -1.0881      1.00000
     59      -0.9136      1.00000
     60      -0.7885      1.00000
     61      -0.6731      1.00000
     62      -0.6113      1.00000
     63      -0.5159      1.00000
     64      -0.3704      1.00000
     65      -0.2485      1.00000
     66       0.0127      1.00000
     67       0.0499      1.00000
     68       0.2055      0.84282
     69       0.3405      0.00246
     70       0.3793      0.00005
     71       0.7208      0.00000
     72       1.6773      0.00000
     73       2.2340      0.00000
     74       2.3195      0.00000
     75       2.3470      0.00000
     76       3.0860      0.00000
     77       3.1856      0.00000
     78       4.4891      0.00000
     79       4.8378      0.00000
     80       5.0166      0.00000
     81       5.0574      0.00000
     82       5.7916      0.00000
     83       6.2806      0.00000
     84       7.0458      0.00000
     85       7.4199      0.00000
     86       7.5951      0.00000
     87       7.6506      0.00000
     88       7.6574      0.00000
     89       7.7255      0.00000
     90       8.1254      0.00000
     91       8.1857      0.00000
     92       8.2024      0.00000
     93       8.3775      0.00000
     94       8.9045      0.00000
     95       9.0994      0.00000
     96       9.5915      0.00000
     97       9.6614      0.00000
     98       9.6973      0.00000
     99       9.7927      0.00000
    100      10.0086      0.00000
    101      10.1157      0.00000
    102      10.1866      0.00000
    103      10.5625      0.00000
    104      10.7752      0.00000
    105      10.9464      0.00000
    106      11.1717      0.00000
    107      11.6336      0.00000
    108      11.6725      0.00000
    109      11.9155      0.00000
    110      12.2587      0.00000
    111      12.4937      0.00000
    112      12.6275      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9755      1.00000
      2     -16.2482      1.00000
      3      -8.1936      1.00000
      4      -7.1537      1.00000
      5      -7.1117      1.00000
      6      -6.1646      1.00000
      7      -5.8949      1.00000
      8      -5.8381      1.00000
      9      -5.5492      1.00000
     10      -5.4512      1.00000
     11      -5.3776      1.00000
     12      -5.2910      1.00000
     13      -5.2792      1.00000
     14      -5.1213      1.00000
     15      -5.0732      1.00000
     16      -4.7635      1.00000
     17      -4.7254      1.00000
     18      -4.5396      1.00000
     19      -4.4925      1.00000
     20      -4.4113      1.00000
     21      -4.3828      1.00000
     22      -4.1015      1.00000
     23      -3.9840      1.00000
     24      -3.9465      1.00000
     25      -3.9163      1.00000
     26      -3.8773      1.00000
     27      -3.7767      1.00000
     28      -3.6109      1.00000
     29      -3.4820      1.00000
     30      -3.3958      1.00000
     31      -3.2608      1.00000
     32      -3.1831      1.00000
     33      -3.1484      1.00000
     34      -3.0892      1.00000
     35      -2.9997      1.00000
     36      -2.8405      1.00000
     37      -2.8129      1.00000
     38      -2.7645      1.00000
     39      -2.7403      1.00000
     40      -2.7203      1.00000
     41      -2.6915      1.00000
     42      -2.5565      1.00000
     43      -2.4602      1.00000
     44      -2.3588      1.00000
     45      -2.2640      1.00000
     46      -1.9236      1.00000
     47      -1.8790      1.00000
     48      -1.8532      1.00000
     49      -1.7929      1.00000
     50      -1.7322      1.00000
     51      -1.6006      1.00000
     52      -1.5468      1.00000
     53      -1.4890      1.00000
     54      -1.4264      1.00000
     55      -1.4088      1.00000
     56      -1.3430      1.00000
     57      -1.2367      1.00000
     58      -1.0956      1.00000
     59      -1.0545      1.00000
     60      -0.6620      1.00000
     61      -0.6220      1.00000
     62      -0.6040      1.00000
     63      -0.5529      1.00000
     64      -0.4103      1.00000
     65      -0.2290      1.00000
     66      -0.0078      1.00000
     67       0.0678      1.00000
     68       0.1791      0.96018
     69       0.3132      0.02067
     70       0.3942      0.00001
     71       0.7040      0.00000
     72       1.7094      0.00000
     73       2.2743      0.00000
     74       2.3367      0.00000
     75       2.3543      0.00000
     76       3.1363      0.00000
     77       3.1748      0.00000
     78       4.2843      0.00000
     79       4.7903      0.00000
     80       4.9519      0.00000
     81       5.1150      0.00000
     82       5.8232      0.00000
     83       6.4042      0.00000
     84       6.8617      0.00000
     85       7.4360      0.00000
     86       7.5976      0.00000
     87       7.6850      0.00000
     88       7.7094      0.00000
     89       7.7241      0.00000
     90       8.0020      0.00000
     91       8.1600      0.00000
     92       8.2244      0.00000
     93       8.5072      0.00000
     94       8.8410      0.00000
     95       9.1831      0.00000
     96       9.5498      0.00000
     97       9.6496      0.00000
     98       9.6885      0.00000
     99       9.7791      0.00000
    100       9.9923      0.00000
    101      10.0979      0.00000
    102      10.3377      0.00000
    103      10.5503      0.00000
    104      10.7906      0.00000
    105      11.0107      0.00000
    106      11.2972      0.00000
    107      11.5128      0.00000
    108      11.7970      0.00000
    109      11.9441      0.00000
    110      12.2956      0.00000
    111      12.5791      0.00000
    112      12.6645      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9759      1.00000
      2     -16.2446      1.00000
      3      -8.2088      1.00000
      4      -7.1480      1.00000
      5      -7.1189      1.00000
      6      -6.1763      1.00000
      7      -5.8808      1.00000
      8      -5.8393      1.00000
      9      -5.6119      1.00000
     10      -5.4535      1.00000
     11      -5.3690      1.00000
     12      -5.2800      1.00000
     13      -5.2560      1.00000
     14      -5.0960      1.00000
     15      -5.0599      1.00000
     16      -4.7655      1.00000
     17      -4.7275      1.00000
     18      -4.5560      1.00000
     19      -4.5048      1.00000
     20      -4.4174      1.00000
     21      -4.3748      1.00000
     22      -4.0677      1.00000
     23      -4.0040      1.00000
     24      -3.9387      1.00000
     25      -3.9266      1.00000
     26      -3.8599      1.00000
     27      -3.7903      1.00000
     28      -3.5827      1.00000
     29      -3.4879      1.00000
     30      -3.3812      1.00000
     31      -3.2553      1.00000
     32      -3.1750      1.00000
     33      -3.1418      1.00000
     34      -3.0787      1.00000
     35      -2.9928      1.00000
     36      -2.8388      1.00000
     37      -2.8252      1.00000
     38      -2.8091      1.00000
     39      -2.7406      1.00000
     40      -2.7234      1.00000
     41      -2.6994      1.00000
     42      -2.5569      1.00000
     43      -2.4491      1.00000
     44      -2.3663      1.00000
     45      -2.2670      1.00000
     46      -2.0038      1.00000
     47      -1.8903      1.00000
     48      -1.8579      1.00000
     49      -1.8145      1.00000
     50      -1.6481      1.00000
     51      -1.5932      1.00000
     52      -1.5326      1.00000
     53      -1.5208      1.00000
     54      -1.4224      1.00000
     55      -1.3667      1.00000
     56      -1.3607      1.00000
     57      -1.2306      1.00000
     58      -1.0963      1.00000
     59      -1.0342      1.00000
     60      -0.6930      1.00000
     61      -0.6376      1.00000
     62      -0.5873      1.00000
     63      -0.5359      1.00000
     64      -0.3723      1.00000
     65      -0.2721      1.00000
     66       0.0094      1.00000
     67       0.0704      1.00000
     68       0.1902      0.92461
     69       0.3277      0.00710
     70       0.3926      0.00001
     71       0.6782      0.00000
     72       1.7503      0.00000
     73       2.2186      0.00000
     74       2.3188      0.00000
     75       2.3528      0.00000
     76       3.1148      0.00000
     77       3.1883      0.00000
     78       4.4256      0.00000
     79       4.7053      0.00000
     80       4.9552      0.00000
     81       5.1448      0.00000
     82       5.6899      0.00000
     83       6.3648      0.00000
     84       6.9672      0.00000
     85       7.4982      0.00000
     86       7.5440      0.00000
     87       7.6390      0.00000
     88       7.6826      0.00000
     89       7.7422      0.00000
     90       8.0754      0.00000
     91       8.1853      0.00000
     92       8.2179      0.00000
     93       8.5575      0.00000
     94       8.9462      0.00000
     95       9.1430      0.00000
     96       9.5240      0.00000
     97       9.6629      0.00000
     98       9.7949      0.00000
     99       9.8417      0.00000
    100      10.0146      0.00000
    101      10.0649      0.00000
    102      10.3645      0.00000
    103      10.5359      0.00000
    104      10.8269      0.00000
    105      11.0994      0.00000
    106      11.3157      0.00000
    107      11.5556      0.00000
    108      11.6588      0.00000
    109      11.7525      0.00000
    110      12.2537      0.00000
    111      12.5337      0.00000
    112      12.6279      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
 -6.622   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.188  -0.003  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.617   0.077  -0.072  -0.202  -0.003  -2.682  -0.049   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.490   0.112  -0.028   0.031  -0.051  -2.938  -0.073   0.019   1.052  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.202  -0.028   0.004   2.547   0.003   0.020   0.018  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.682  -0.051   0.049   0.020   0.002   2.632   0.033  -0.034   0.100  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.049  -2.938  -0.071   0.018  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.609   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.100  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.025   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.012   0.031   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.031   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.035  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.004   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.035   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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        -0.036
    CHARGE:  cpu time      0.3934: real time      0.3950
    FORLOC:  cpu time      0.0141: real time      0.0142
    FORNL :  cpu time      1.9277: real time      1.9294
    STRESS:  cpu time      3.1420: real time      3.1425
    FORCOR:  cpu time      0.0454: real time      0.0454
    FORHAR:  cpu time      0.0090: real time      0.0090
    MIXING:  cpu time      0.0840: real time      0.0840
    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   289.56963   289.56963   289.56963
  Ewald   35309.63073 35302.48110-42090.73427   128.96427   103.58115   100.96902
  Hartree 37500.29809 37518.04771-36580.73832    77.12637    53.56299    48.06379
  E(xc)    -592.07284  -592.21392  -598.17096     0.18026     0.20914     0.21924
  Local  -75128.21124-75146.26568 76227.32794  -192.46067  -145.44415  -136.18486
  n-local    -3.41623    -2.07505    -3.83881     3.94689     1.37253     1.35402
  augment   629.34527   629.13979   672.96756    -2.50431    -1.16784    -1.53825
  Kinetic  1975.42915  1981.64904  2093.56443   -15.59134   -12.01551   -12.95756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42744   -19.66738     9.94720    -0.33853     0.09829    -0.07460
  in kB     -56.97444   -57.67810    29.17196    -0.99280     0.28827    -0.21878
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.348E-01 0.192E+04   -.140E+00 -.449E-01 -.192E+04   0.930E-02 0.514E-02 -.120E+01   0.280E-03 0.642E-04 0.390E-04
   -.665E-01 0.814E-01 0.192E+04   0.138E+00 -.866E-01 -.192E+04   -.566E-01 0.389E-02 -.110E+01   -.280E-03 0.125E-03 -.222E-04
   0.767E-01 -.106E+00 0.192E+04   -.375E-01 0.146E+00 -.192E+04   -.180E-01 -.323E-01 -.127E+01   0.525E-04 -.255E-03 0.924E-04
   -.668E-02 0.690E-02 0.192E+04   0.346E-01 -.149E-01 -.192E+04   -.388E-01 0.632E-03 -.207E+01   -.529E-04 0.644E-04 -.263E-03
   0.503E+00 0.243E+01 0.216E+03   -.511E+00 -.274E+01 -.215E+03   0.212E-01 0.264E+00 0.101E+01   0.397E-04 0.973E-04 0.206E-02
   0.475E+00 -.937E+00 0.216E+03   -.428E+00 0.912E+00 -.216E+03   -.599E-01 0.494E-01 0.105E+01   -.336E-04 0.524E-06 0.213E-02
   -.257E+01 -.657E+00 0.214E+03   0.287E+01 0.872E+00 -.214E+03   -.260E+00 -.245E+00 0.100E+01   -.100E-03 -.106E-03 0.197E-02
   0.340E+01 -.665E+00 0.216E+03   -.361E+01 0.801E+00 -.215E+03   0.152E+00 -.111E+00 0.999E+00   0.109E-03 -.631E-04 0.200E-02
   0.157E+02 0.126E+02 -.133E+04   -.157E+02 -.125E+02 0.134E+04   -.289E-01 -.575E-01 -.108E+01   -.152E-03 0.117E-02 0.129E-02
   -.133E+02 0.443E+01 -.145E+04   0.132E+02 -.451E+01 0.145E+04   0.739E-01 0.872E-01 0.357E+00   -.232E-03 0.914E-03 0.135E-02
   -.785E+01 -.176E+02 -.145E+04   0.779E+01 0.178E+02 0.145E+04   0.624E-01 -.170E+00 0.116E+01   -.124E-04 0.410E-03 0.162E-02
   0.576E+01 -.635E+00 -.146E+04   -.572E+01 0.640E+00 0.146E+04   -.397E-01 -.764E-03 0.771E+00   -.286E-03 0.496E-03 0.155E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.660E+01   -.559E-03 -.426E-03 -.729E-03
   -.709E+02 -.162E+03 -.135E+04   0.534E+02 0.204E+03 0.136E+04   0.175E+02 -.414E+02 -.155E+02   -.325E-03 -.325E-03 -.132E-02
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.297E+02 0.218E+03   -.740E+01 0.327E+01 -.305E+00   0.664E-04 -.348E-04 -.126E-03
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.989E+01 0.227E+02   -.284E-13 0.675E-13 -.568E-13   0.335E+02 -.990E+01 -.228E+02   -.149E-02 0.213E-02 0.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004876     -0.004921     -1.023025
      4.15779      0.80017      8.00000         0.015032     -0.001213     -0.937834
      2.77186      3.20067      8.00000         0.021288      0.008091     -1.058687
      5.54372      3.20067      8.00000        -0.010968     -0.007315     -1.480661
      5.54372      1.60033     10.26321         0.013333     -0.040394      1.196155
      2.77186      1.60033     10.26321        -0.012835      0.024513      1.008277
      6.92965      4.00083     10.26321         0.043126     -0.030294      1.180205
      4.15779      4.00083     10.26321        -0.058290      0.023945      1.116229
      8.26852      4.80230     12.75412        -0.000174      0.004179      0.000812
      5.49933      4.79638     12.66122         0.000228      0.004669      0.000551
      6.88107      2.39779     12.67705         0.000744      0.004601     -0.000459
      4.11388      2.40024     12.66544         0.000715      0.004715     -0.000415
      8.24702      4.70844     14.77632        -0.004247      0.005028      0.000620
      0.71655      0.91773     15.39397        -0.001272      0.002715      0.000466
      1.61319      0.50488     15.42126        -0.001805      0.001680     -0.002235
 -----------------------------------------------------------------------------------
    total drift:                               -0.000765      0.000351     -0.000569


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73815081 eV

  energy  without entropy=      -84.71404069  energy(sigma->0) =      -84.72609575
 d Force =-0.4825097E-05[-0.494E-05,-0.471E-05]  d Energy =-0.4721689E-05-0.103E-06
 d Force =-0.3281577E+00[-0.328E+00,-0.328E+00]  d Ewald  =-0.3281577E+00 0.726E-10
 


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


    POTLOK:  cpu time      2.2733: real time      2.2737


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.144E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  28.6906
 eigenvalue spectrum of G is 26.9422 30.4391


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2767: real time      0.2770
    FEWALD:  cpu time      0.0086: real time      0.0086
    ORTHCH:  cpu time      0.2891: real time      0.2891
     LOOP+:  cpu time     34.0278: real time     34.0505


--------------------------------------- Ionic step       27  -------------------------------------------




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


    POTLOK:  cpu time      0.0887: real time      0.0888
    SETDIJ:  cpu time      2.1411: real time      2.1414
     EDDAV:  cpu time      1.2618: real time      1.2621
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2703: real time      0.2703
    MIXING:  cpu time      0.0762: real time      0.0762
    --------------------------------------------
      LOOP:  cpu time      3.8387: real time      3.8395

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5971111E-04  (-0.3494921E-02)
 number of electron     133.0000012 magnetization       1.1223636
 augmentation part       38.4829052 magnetization       0.5795227

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010650 electrons x Angstroem
 Tr[quadrupol]      -643.580631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33836E-02    rms(broyden)= 0.33666E-02
  rms(prec ) = 0.34629E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81489755
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.96402176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70787109
  PAW double counting   =     11454.25716272   -11149.72998258
  entropy T*S    EENTRO =        -0.02410816
  eigenvalues    EBANDS =      -484.12488761
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73809108 eV

  energy without entropy =      -84.71398291  energy(sigma->0) =      -84.72603700


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1080: real time      0.1083
    SETDIJ:  cpu time      2.1958: real time      2.1965
     EDDAV:  cpu time      1.3068: real time      1.3071
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2714: real time      0.2715
    MIXING:  cpu time      0.0676: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9503: real time      3.9516

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.3937783E-04  (-0.4597897E-04)
 number of electron     133.0000012 magnetization       1.1223289
 augmentation part       38.4827075 magnetization       0.5795534

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010715 electrons x Angstroem
 Tr[quadrupol]      -643.580622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.246777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21773E-02    rms(broyden)= 0.21750E-02
  rms(prec ) = 0.22883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8476
  0.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81639182
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.96081443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70753482
  PAW double counting   =     11454.29699760   -11149.76983835
  entropy T*S    EENTRO =        -0.02410704
  eigenvalues    EBANDS =      -484.12927255
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73813045 eV

  energy without entropy =      -84.71402341  energy(sigma->0) =      -84.72607693


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.2026: real time      2.2032
     EDDAV:  cpu time      1.3385: real time      1.3388
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2721: real time      0.2723
    MIXING:  cpu time      0.0689: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time      3.9825: real time      3.9837

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1066728E-05  (-0.2015331E-05)
 number of electron     133.0000012 magnetization       1.1223517
 augmentation part       38.4830012 magnetization       0.5792977

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010347 electrons x Angstroem
 Tr[quadrupol]      -643.579476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.238307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16768E-02    rms(broyden)= 0.16765E-02
  rms(prec ) = 0.19907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8286
  1.1601  0.4970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80792309
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.93983981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70774419
  PAW double counting   =     11454.28715668   -11149.76044914
  entropy T*S    EENTRO =        -0.02409920
  eigenvalues    EBANDS =      -484.14154289
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73812939 eV

  energy without entropy =      -84.71403019  energy(sigma->0) =      -84.72607979


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.1973: real time      2.1980
     EDDAV:  cpu time      1.2886: real time      1.2889
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2709: real time      0.2710
    MIXING:  cpu time      0.0693: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time      3.9281: real time      3.9293

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5448637E-05  (-0.5175757E-05)
 number of electron     133.0000012 magnetization       1.1223501
 augmentation part       38.4829084 magnetization       0.5796426

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011142 electrons x Angstroem
 Tr[quadrupol]      -643.580192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.256624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20914E-02    rms(broyden)= 0.20912E-02
  rms(prec ) = 0.30064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  1.5474  0.6559  0.2559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82623692
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.93833534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70737862
  PAW double counting   =     11454.31167184   -11149.78481623
  entropy T*S    EENTRO =        -0.02413792
  eigenvalues    EBANDS =      -484.16111041
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73813484 eV

  energy without entropy =      -84.71399692  energy(sigma->0) =      -84.72606588


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      2.1914: real time      2.1927
     EDDAV:  cpu time      1.3191: real time      1.3194
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3004: real time      0.3005
    MIXING:  cpu time      0.0702: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time      3.9808: real time      3.9826

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5337301E-05  (-0.4645736E-05)
 number of electron     133.0000012 magnetization       1.1222908
 augmentation part       38.4827723 magnetization       0.5798266

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010415 electrons x Angstroem
 Tr[quadrupol]      -643.580026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15625E-02    rms(broyden)= 0.15625E-02
  rms(prec ) = 0.18058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8859
  2.2208  0.8081  0.3324  0.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80948113
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.95110412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70736428
  PAW double counting   =     11454.33775312   -11149.81085476
  entropy T*S    EENTRO =        -0.02408002
  eigenvalues    EBANDS =      -484.13166679
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73812950 eV

  energy without entropy =      -84.71404947  energy(sigma->0) =      -84.72608949


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.2018: real time      2.2026
     EDDAV:  cpu time      1.3360: real time      1.3363
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2822: real time      0.2823
    MIXING:  cpu time      0.0713: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time      4.0020: real time      4.0032

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1144334E-05  (-0.5816577E-06)
 number of electron     133.0000012 magnetization       1.1223016
 augmentation part       38.4828477 magnetization       0.5793024

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010556 electrons x Angstroem
 Tr[quadrupol]      -643.579304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.243131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39878E-03    rms(broyden)= 0.39876E-03
  rms(prec ) = 0.42080E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8418
  2.3340  0.7985  0.5525  0.3407  0.1833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81274629
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.93072990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70741081
  PAW double counting   =     11454.33467081   -11149.80788290
  entropy T*S    EENTRO =        -0.02411598
  eigenvalues    EBANDS =      -484.15520517
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73812835 eV

  energy without entropy =      -84.71401237  energy(sigma->0) =      -84.72607036


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1021
    SETDIJ:  cpu time      2.2055: real time      2.2060
     EDDAV:  cpu time      1.3331: real time      1.3334
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2692: real time      0.2693
    MIXING:  cpu time      0.0866: real time      0.0866
    --------------------------------------------
      LOOP:  cpu time      3.9971: real time      3.9981

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1129811E-06  (-0.5632487E-07)
 number of electron     133.0000012 magnetization       1.1222886
 augmentation part       38.4828895 magnetization       0.5795316

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010541 electrons x Angstroem
 Tr[quadrupol]      -643.579100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25190E-03    rms(broyden)= 0.25189E-03
  rms(prec ) = 0.26577E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.3470  0.7645  0.7645  0.1844  0.3620  0.3330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81239901
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.92667554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70744858
  PAW double counting   =     11454.33591830   -11149.80922213
  entropy T*S    EENTRO =        -0.02410156
  eigenvalues    EBANDS =      -484.15887281
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73812847 eV

  energy without entropy =      -84.71402691  energy(sigma->0) =      -84.72607769


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




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      2.1892: real time      2.1898
     EDDAV:  cpu time      1.0418: real time      1.0421
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3409: real time      3.3419

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.6330083E-07  (-0.8673096E-08)
 number of electron     133.0000012 magnetization       1.1222886
 augmentation part       38.4828895 magnetization       0.5795316

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010530 electrons x Angstroem
 Tr[quadrupol]      -643.578992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242527 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81214265
  Ewald energy   TEWEN  =     28522.74901832
  -Hartree energ DENC   =    -38438.92437433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70743955
  PAW double counting   =     11454.33751386   -11149.81082590
  entropy T*S    EENTRO =        -0.02410886
  eigenvalues    EBANDS =      -484.16089305
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73812840 eV

  energy without entropy =      -84.71401954  energy(sigma->0) =      -84.72607397


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




 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 -73.5491       2 -73.5676       3 -73.5675       4 -73.5796       5 -73.9408
       6 -73.7786       7 -73.9291       8 -73.9433       9 -74.4340      10 -73.4707
      11 -73.5014      12 -73.4431      13 -76.5436      14 -76.9598      15 -39.8241
 
 
 
 E-fermi :   0.2408     XC(G=0):  -5.8453     alpha+bet : -5.8264

 val. band max:        0.2191970403   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2408797235   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216826832
 Fermi energy:         0.2407980567

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9847      1.00000
      2     -16.2509      1.00000
      3      -9.0124      1.00000
      4      -8.1977      1.00000
      5      -7.3774      1.00000
      6      -6.8948      1.00000
      7      -6.4404      1.00000
      8      -6.4009      1.00000
      9      -6.3933      1.00000
     10      -6.2347      1.00000
     11      -6.1720      1.00000
     12      -6.1679      1.00000
     13      -6.0234      1.00000
     14      -5.7646      1.00000
     15      -5.7377      1.00000
     16      -5.7156      1.00000
     17      -5.6697      1.00000
     18      -5.5528      1.00000
     19      -5.5184      1.00000
     20      -5.3633      1.00000
     21      -4.2148      1.00000
     22      -3.9952      1.00000
     23      -3.9629      1.00000
     24      -3.7942      1.00000
     25      -3.7770      1.00000
     26      -3.7441      1.00000
     27      -3.5881      1.00000
     28      -3.4578      1.00000
     29      -3.4558      1.00000
     30      -3.1464      1.00000
     31      -3.1351      1.00000
     32      -3.0283      1.00000
     33      -3.0235      1.00000
     34      -2.9454      1.00000
     35      -2.7251      1.00000
     36      -2.7022      1.00000
     37      -2.6607      1.00000
     38      -2.5105      1.00000
     39      -2.2173      1.00000
     40      -2.0888      1.00000
     41      -1.9819      1.00000
     42      -1.4925      1.00000
     43      -1.3382      1.00000
     44      -1.2495      1.00000
     45      -1.2455      1.00000
     46      -1.2053      1.00000
     47      -1.1978      1.00000
     48      -1.1676      1.00000
     49      -1.0048      1.00000
     50      -0.8496      1.00000
     51      -0.6108      1.00000
     52      -0.5364      1.00000
     53      -0.3869      1.00000
     54      -0.2006      1.00000
     55      -0.1737      1.00000
     56      -0.0897      1.00000
     57      -0.0258      1.00000
     58      -0.0191      1.00000
     59       0.0442      1.00000
     60       0.0782      1.00000
     61       0.2192      0.72939
     62       0.2409      0.49908
     63       0.2507      0.38981
     64       0.4172      0.00000
     65       0.4260      0.00000
     66       0.5063      0.00000
     67       0.5658      0.00000
     68       0.5679      0.00000
     69       0.5706      0.00000
     70       0.6325      0.00000
     71       1.1616      0.00000
     72       1.2412      0.00000
     73       1.3631      0.00000
     74       1.6551      0.00000
     75       2.7452      0.00000
     76       2.8865      0.00000
     77       2.9392      0.00000
     78       2.9708      0.00000
     79       2.9777      0.00000
     80       3.0157      0.00000
     81       4.5460      0.00000
     82       5.4633      0.00000
     83       5.8503      0.00000
     84       5.9866      0.00000
     85       6.0568      0.00000
     86       6.1418      0.00000
     87       6.2390      0.00000
     88       6.3040      0.00000
     89       6.5168      0.00000
     90       6.5956      0.00000
     91       7.0003      0.00000
     92       7.0650      0.00000
     93       7.8411      0.00000
     94       7.9864      0.00000
     95       8.7072      0.00000
     96       9.3612      0.00000
     97       9.6725      0.00000
     98       9.9752      0.00000
     99      10.0964      0.00000
    100      10.5228      0.00000
    101      10.7964      0.00000
    102      10.9096      0.00000
    103      11.0340      0.00000
    104      11.2484      0.00000
    105      11.3088      0.00000
    106      11.3173      0.00000
    107      11.3919      0.00000
    108      11.7046      0.00000
    109      11.8140      0.00000
    110      11.9880      0.00000
    111      12.1732      0.00000
    112      12.2469      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9838      1.00000
      2     -16.2536      1.00000
      3      -8.2217      1.00000
      4      -7.1864      1.00000
      5      -7.1356      1.00000
      6      -6.2240      1.00000
      7      -5.9119      1.00000
      8      -5.8063      1.00000
      9      -5.6623      1.00000
     10      -5.5300      1.00000
     11      -5.4453      1.00000
     12      -5.3300      1.00000
     13      -5.2944      1.00000
     14      -5.1540      1.00000
     15      -5.0988      1.00000
     16      -4.8521      1.00000
     17      -4.8289      1.00000
     18      -4.6099      1.00000
     19      -4.5373      1.00000
     20      -4.4395      1.00000
     21      -4.4113      1.00000
     22      -4.1038      1.00000
     23      -4.0700      1.00000
     24      -4.0077      1.00000
     25      -3.9709      1.00000
     26      -3.8906      1.00000
     27      -3.8423      1.00000
     28      -3.6092      1.00000
     29      -3.5304      1.00000
     30      -3.4119      1.00000
     31      -3.2686      1.00000
     32      -3.2050      1.00000
     33      -3.1683      1.00000
     34      -3.1107      1.00000
     35      -3.0187      1.00000
     36      -2.9384      1.00000
     37      -2.8778      1.00000
     38      -2.8447      1.00000
     39      -2.7777      1.00000
     40      -2.7444      1.00000
     41      -2.7176      1.00000
     42      -2.6124      1.00000
     43      -2.4776      1.00000
     44      -2.4350      1.00000
     45      -2.3599      1.00000
     46      -2.0660      1.00000
     47      -1.9867      1.00000
     48      -1.9742      1.00000
     49      -1.8887      1.00000
     50      -1.6997      1.00000
     51      -1.6695      1.00000
     52      -1.5677      1.00000
     53      -1.5604      1.00000
     54      -1.4569      1.00000
     55      -1.4107      1.00000
     56      -1.2930      1.00000
     57      -1.2735      1.00000
     58      -1.1466      1.00000
     59      -0.9764      1.00000
     60      -0.8369      1.00000
     61      -0.7335      1.00000
     62      -0.6588      1.00000
     63      -0.5985      1.00000
     64      -0.4233      1.00000
     65      -0.3051      1.00000
     66      -0.0411      1.00000
     67      -0.0089      1.00000
     68       0.1342      0.99871
     69       0.2183      0.73818
     70       0.2884      0.08903
     71       0.6737      0.00000
     72       1.6275      0.00000
     73       2.1814      0.00000
     74       2.2468      0.00000
     75       2.2851      0.00000
     76       3.0640      0.00000
     77       3.1490      0.00000
     78       4.4688      0.00000
     79       4.8160      0.00000
     80       4.9818      0.00000
     81       5.0282      0.00000
     82       5.7620      0.00000
     83       6.2756      0.00000
     84       7.0489      0.00000
     85       7.4138      0.00000
     86       7.5605      0.00000
     87       7.6310      0.00000
     88       7.6507      0.00000
     89       7.7268      0.00000
     90       8.1228      0.00000
     91       8.1684      0.00000
     92       8.2022      0.00000
     93       8.3573      0.00000
     94       8.8802      0.00000
     95       9.0875      0.00000
     96       9.5854      0.00000
     97       9.6640      0.00000
     98       9.6922      0.00000
     99       9.7779      0.00000
    100      10.0041      0.00000
    101      10.1160      0.00000
    102      10.1811      0.00000
    103      10.5540      0.00000
    104      10.7637      0.00000
    105      10.9709      0.00000
    106      11.1919      0.00000
    107      11.6234      0.00000
    108      11.6655      0.00000
    109      11.9136      0.00000
    110      12.2490      0.00000
    111      12.4838      0.00000
    112      12.6242      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9831      1.00000
      2     -16.2598      1.00000
      3      -8.1997      1.00000
      4      -7.1729      1.00000
      5      -7.1336      1.00000
      6      -6.1755      1.00000
      7      -5.9157      1.00000
      8      -5.8557      1.00000
      9      -5.5788      1.00000
     10      -5.4933      1.00000
     11      -5.4375      1.00000
     12      -5.3262      1.00000
     13      -5.3244      1.00000
     14      -5.1642      1.00000
     15      -5.1188      1.00000
     16      -4.8507      1.00000
     17      -4.8300      1.00000
     18      -4.5940      1.00000
     19      -4.5386      1.00000
     20      -4.4474      1.00000
     21      -4.4212      1.00000
     22      -4.1279      1.00000
     23      -4.0486      1.00000
     24      -4.0163      1.00000
     25      -3.9612      1.00000
     26      -3.9390      1.00000
     27      -3.8441      1.00000
     28      -3.6546      1.00000
     29      -3.5292      1.00000
     30      -3.4426      1.00000
     31      -3.2858      1.00000
     32      -3.2166      1.00000
     33      -3.1988      1.00000
     34      -3.1421      1.00000
     35      -3.0289      1.00000
     36      -2.8832      1.00000
     37      -2.8486      1.00000
     38      -2.7999      1.00000
     39      -2.7747      1.00000
     40      -2.7511      1.00000
     41      -2.7265      1.00000
     42      -2.5994      1.00000
     43      -2.5031      1.00000
     44      -2.4248      1.00000
     45      -2.3396      1.00000
     46      -2.0066      1.00000
     47      -1.9863      1.00000
     48      -1.9314      1.00000
     49      -1.8247      1.00000
     50      -1.7718      1.00000
     51      -1.6543      1.00000
     52      -1.5697      1.00000
     53      -1.5493      1.00000
     54      -1.4662      1.00000
     55      -1.4434      1.00000
     56      -1.3927      1.00000
     57      -1.2858      1.00000
     58      -1.1514      1.00000
     59      -1.1123      1.00000
     60      -0.7189      1.00000
     61      -0.7059      1.00000
     62      -0.6546      1.00000
     63      -0.6011      1.00000
     64      -0.4666      1.00000
     65      -0.2894      1.00000
     66      -0.0553      1.00000
     67       0.0051      1.00000
     68       0.1117      0.99987
     69       0.1918      0.91704
     70       0.3097      0.02573
     71       0.6447      0.00000
     72       1.6592      0.00000
     73       2.2196      0.00000
     74       2.2680      0.00000
     75       2.2964      0.00000
     76       3.1068      0.00000
     77       3.1471      0.00000
     78       4.2698      0.00000
     79       4.7643      0.00000
     80       4.9159      0.00000
     81       5.0846      0.00000
     82       5.7973      0.00000
     83       6.3957      0.00000
     84       6.8629      0.00000
     85       7.4287      0.00000
     86       7.5938      0.00000
     87       7.6500      0.00000
     88       7.6897      0.00000
     89       7.7266      0.00000
     90       8.0157      0.00000
     91       8.1378      0.00000
     92       8.2068      0.00000
     93       8.4868      0.00000
     94       8.8191      0.00000
     95       9.1734      0.00000
     96       9.5486      0.00000
     97       9.6471      0.00000
     98       9.6764      0.00000
     99       9.7688      0.00000
    100       9.9950      0.00000
    101      10.0924      0.00000
    102      10.3383      0.00000
    103      10.5508      0.00000
    104      10.7793      0.00000
    105      11.0257      0.00000
    106      11.3114      0.00000
    107      11.5113      0.00000
    108      11.7876      0.00000
    109      11.9374      0.00000
    110      12.2861      0.00000
    111      12.5875      0.00000
    112      12.6612      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9835      1.00000
      2     -16.2562      1.00000
      3      -8.2148      1.00000
      4      -7.1685      1.00000
      5      -7.1403      1.00000
      6      -6.1868      1.00000
      7      -5.8974      1.00000
      8      -5.8651      1.00000
      9      -5.6362      1.00000
     10      -5.5084      1.00000
     11      -5.4206      1.00000
     12      -5.3254      1.00000
     13      -5.2927      1.00000
     14      -5.1410      1.00000
     15      -5.1029      1.00000
     16      -4.8515      1.00000
     17      -4.8281      1.00000
     18      -4.6149      1.00000
     19      -4.5458      1.00000
     20      -4.4516      1.00000
     21      -4.4125      1.00000
     22      -4.0977      1.00000
     23      -4.0744      1.00000
     24      -4.0112      1.00000
     25      -3.9676      1.00000
     26      -3.9182      1.00000
     27      -3.8564      1.00000
     28      -3.6236      1.00000
     29      -3.5399      1.00000
     30      -3.4253      1.00000
     31      -3.2840      1.00000
     32      -3.2100      1.00000
     33      -3.1852      1.00000
     34      -3.1315      1.00000
     35      -3.0201      1.00000
     36      -2.8804      1.00000
     37      -2.8602      1.00000
     38      -2.8401      1.00000
     39      -2.7780      1.00000
     40      -2.7585      1.00000
     41      -2.7323      1.00000
     42      -2.6024      1.00000
     43      -2.4925      1.00000
     44      -2.4348      1.00000
     45      -2.3420      1.00000
     46      -2.0581      1.00000
     47      -1.9853      1.00000
     48      -1.9710      1.00000
     49      -1.8481      1.00000
     50      -1.6941      1.00000
     51      -1.6373      1.00000
     52      -1.5852      1.00000
     53      -1.5590      1.00000
     54      -1.4574      1.00000
     55      -1.4212      1.00000
     56      -1.3934      1.00000
     57      -1.2810      1.00000
     58      -1.1538      1.00000
     59      -1.0906      1.00000
     60      -0.7515      1.00000
     61      -0.6992      1.00000
     62      -0.6421      1.00000
     63      -0.5953      1.00000
     64      -0.4341      1.00000
     65      -0.3332      1.00000
     66      -0.0411      1.00000
     67       0.0110      1.00000
     68       0.1230      0.99957
     69       0.2088      0.81735
     70       0.3024      0.04074
     71       0.6248      0.00000
     72       1.6993      0.00000
     73       2.1758      0.00000
     74       2.2383      0.00000
     75       2.2919      0.00000
     76       3.0888      0.00000
     77       3.1570      0.00000
     78       4.4072      0.00000
     79       4.6785      0.00000
     80       4.9256      0.00000
     81       5.1179      0.00000
     82       5.6581      0.00000
     83       6.3550      0.00000
     84       6.9684      0.00000
     85       7.4927      0.00000
     86       7.5388      0.00000
     87       7.6050      0.00000
     88       7.6586      0.00000
     89       7.7478      0.00000
     90       8.0898      0.00000
     91       8.1667      0.00000
     92       8.1959      0.00000
     93       8.5348      0.00000
     94       8.9252      0.00000
     95       9.1412      0.00000
     96       9.5123      0.00000
     97       9.6537      0.00000
     98       9.7984      0.00000
     99       9.8350      0.00000
    100      10.0045      0.00000
    101      10.0657      0.00000
    102      10.3748      0.00000
    103      10.5284      0.00000
    104      10.8166      0.00000
    105      11.1172      0.00000
    106      11.3291      0.00000
    107      11.5549      0.00000
    108      11.6498      0.00000
    109      11.7449      0.00000
    110      12.2440      0.00000
    111      12.5255      0.00000
    112      12.6347      0.00000
 Fermi energy:         0.2407980567

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9778      1.00000
      2     -16.2394      1.00000
      3      -8.9972      1.00000
      4      -8.1917      1.00000
      5      -7.3701      1.00000
      6      -6.8494      1.00000
      7      -6.3728      1.00000
      8      -6.3186      1.00000
      9      -6.3065      1.00000
     10      -6.2040      1.00000
     11      -6.1401      1.00000
     12      -6.1349      1.00000
     13      -6.0019      1.00000
     14      -5.7435      1.00000
     15      -5.7190      1.00000
     16      -5.6838      1.00000
     17      -5.6503      1.00000
     18      -5.4960      1.00000
     19      -5.4630      1.00000
     20      -5.3278      1.00000
     21      -4.1972      1.00000
     22      -3.9724      1.00000
     23      -3.9405      1.00000
     24      -3.7311      1.00000
     25      -3.7159      1.00000
     26      -3.6788      1.00000
     27      -3.5020      1.00000
     28      -3.3403      1.00000
     29      -3.3365      1.00000
     30      -3.0996      1.00000
     31      -3.0835      1.00000
     32      -2.9977      1.00000
     33      -2.9955      1.00000
     34      -2.9039      1.00000
     35      -2.6619      1.00000
     36      -2.6328      1.00000
     37      -2.6083      1.00000
     38      -2.4798      1.00000
     39      -2.1883      1.00000
     40      -2.0639      1.00000
     41      -1.9532      1.00000
     42      -1.4576      1.00000
     43      -1.2616      1.00000
     44      -1.2053      1.00000
     45      -1.1780      1.00000
     46      -1.1553      1.00000
     47      -1.1370      1.00000
     48      -1.1234      1.00000
     49      -0.9311      1.00000
     50      -0.8103      1.00000
     51      -0.5772      1.00000
     52      -0.5111      1.00000
     53      -0.3485      1.00000
     54      -0.1321      1.00000
     55      -0.1091      1.00000
     56      -0.0378      1.00000
     57       0.0228      1.00000
     58       0.0293      1.00000
     59       0.1053      0.99994
     60       0.1437      0.99699
     61       0.3675      0.00017
     62       0.3736      0.00009
     63       0.3837      0.00003
     64       0.4585      0.00000
     65       0.4603      0.00000
     66       0.5578      0.00000
     67       0.6057      0.00000
     68       0.6450      0.00000
     69       0.6507      0.00000
     70       0.6590      0.00000
     71       1.1778      0.00000
     72       1.2477      0.00000
     73       1.3717      0.00000
     74       1.6706      0.00000
     75       2.7813      0.00000
     76       2.9323      0.00000
     77       2.9884      0.00000
     78       3.0037      0.00000
     79       3.0114      0.00000
     80       3.0658      0.00000
     81       4.5513      0.00000
     82       5.4661      0.00000
     83       5.8532      0.00000
     84       6.0042      0.00000
     85       6.0859      0.00000
     86       6.2008      0.00000
     87       6.2681      0.00000
     88       6.3295      0.00000
     89       6.5189      0.00000
     90       6.6420      0.00000
     91       7.0386      0.00000
     92       7.1129      0.00000
     93       7.8562      0.00000
     94       7.9990      0.00000
     95       8.7201      0.00000
     96       9.3698      0.00000
     97       9.6849      0.00000
     98       9.9855      0.00000
     99      10.1139      0.00000
    100      10.5327      0.00000
    101      10.8094      0.00000
    102      10.9218      0.00000
    103      11.0447      0.00000
    104      11.2591      0.00000
    105      11.3164      0.00000
    106      11.3231      0.00000
    107      11.3940      0.00000
    108      11.7081      0.00000
    109      11.8148      0.00000
    110      11.9844      0.00000
    111      12.1750      0.00000
    112      12.2370      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9769      1.00000
      2     -16.2421      1.00000
      3      -8.2162      1.00000
      4      -7.1666      1.00000
      5      -7.1138      1.00000
      6      -6.2134      1.00000
      7      -5.8929      1.00000
      8      -5.7851      1.00000
      9      -5.6378      1.00000
     10      -5.4775      1.00000
     11      -5.3911      1.00000
     12      -5.2855      1.00000
     13      -5.2568      1.00000
     14      -5.1077      1.00000
     15      -5.0552      1.00000
     16      -4.7671      1.00000
     17      -4.7305      1.00000
     18      -4.5516      1.00000
     19      -4.4949      1.00000
     20      -4.4067      1.00000
     21      -4.3739      1.00000
     22      -4.0731      1.00000
     23      -3.9992      1.00000
     24      -3.9442      1.00000
     25      -3.9180      1.00000
     26      -3.8341      1.00000
     27      -3.7787      1.00000
     28      -3.5637      1.00000
     29      -3.4767      1.00000
     30      -3.3823      1.00000
     31      -3.2313      1.00000
     32      -3.1566      1.00000
     33      -3.1417      1.00000
     34      -3.0664      1.00000
     35      -2.9926      1.00000
     36      -2.8984      1.00000
     37      -2.8372      1.00000
     38      -2.8139      1.00000
     39      -2.7404      1.00000
     40      -2.7078      1.00000
     41      -2.6894      1.00000
     42      -2.5646      1.00000
     43      -2.4321      1.00000
     44      -2.3671      1.00000
     45      -2.2815      1.00000
     46      -2.0160      1.00000
     47      -1.8938      1.00000
     48      -1.8679      1.00000
     49      -1.8429      1.00000
     50      -1.6533      1.00000
     51      -1.6357      1.00000
     52      -1.5403      1.00000
     53      -1.4987      1.00000
     54      -1.4215      1.00000
     55      -1.3568      1.00000
     56      -1.2500      1.00000
     57      -1.2335      1.00000
     58      -1.0883      1.00000
     59      -0.9139      1.00000
     60      -0.7887      1.00000
     61      -0.6734      1.00000
     62      -0.6115      1.00000
     63      -0.5159      1.00000
     64      -0.3707      1.00000
     65      -0.2486      1.00000
     66       0.0123      1.00000
     67       0.0495      1.00000
     68       0.2050      0.84432
     69       0.3401      0.00248
     70       0.3792      0.00005
     71       0.7210      0.00000
     72       1.6771      0.00000
     73       2.2339      0.00000
     74       2.3194      0.00000
     75       2.3467      0.00000
     76       3.0858      0.00000
     77       3.1853      0.00000
     78       4.4892      0.00000
     79       4.8380      0.00000
     80       5.0166      0.00000
     81       5.0573      0.00000
     82       5.7918      0.00000
     83       6.2829      0.00000
     84       7.0476      0.00000
     85       7.4177      0.00000
     86       7.5959      0.00000
     87       7.6545      0.00000
     88       7.6582      0.00000
     89       7.7301      0.00000
     90       8.1259      0.00000
     91       8.1824      0.00000
     92       8.2005      0.00000
     93       8.3765      0.00000
     94       8.9044      0.00000
     95       9.0985      0.00000
     96       9.5915      0.00000
     97       9.6673      0.00000
     98       9.6954      0.00000
     99       9.7919      0.00000
    100      10.0099      0.00000
    101      10.1177      0.00000
    102      10.1864      0.00000
    103      10.5628      0.00000
    104      10.7732      0.00000
    105      10.9549      0.00000
    106      11.1746      0.00000
    107      11.6325      0.00000
    108      11.6695      0.00000
    109      11.9164      0.00000
    110      12.2580      0.00000
    111      12.4961      0.00000
    112      12.6259      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9763      1.00000
      2     -16.2483      1.00000
      3      -8.1942      1.00000
      4      -7.1539      1.00000
      5      -7.1120      1.00000
      6      -6.1644      1.00000
      7      -5.8954      1.00000
      8      -5.8384      1.00000
      9      -5.5500      1.00000
     10      -5.4515      1.00000
     11      -5.3779      1.00000
     12      -5.2912      1.00000
     13      -5.2795      1.00000
     14      -5.1217      1.00000
     15      -5.0735      1.00000
     16      -4.7637      1.00000
     17      -4.7257      1.00000
     18      -4.5400      1.00000
     19      -4.4929      1.00000
     20      -4.4116      1.00000
     21      -4.3831      1.00000
     22      -4.1019      1.00000
     23      -3.9844      1.00000
     24      -3.9467      1.00000
     25      -3.9166      1.00000
     26      -3.8776      1.00000
     27      -3.7772      1.00000
     28      -3.6113      1.00000
     29      -3.4824      1.00000
     30      -3.3962      1.00000
     31      -3.2609      1.00000
     32      -3.1835      1.00000
     33      -3.1487      1.00000
     34      -3.0896      1.00000
     35      -3.0000      1.00000
     36      -2.8408      1.00000
     37      -2.8132      1.00000
     38      -2.7648      1.00000
     39      -2.7406      1.00000
     40      -2.7205      1.00000
     41      -2.6918      1.00000
     42      -2.5569      1.00000
     43      -2.4605      1.00000
     44      -2.3592      1.00000
     45      -2.2644      1.00000
     46      -1.9238      1.00000
     47      -1.8793      1.00000
     48      -1.8535      1.00000
     49      -1.7932      1.00000
     50      -1.7328      1.00000
     51      -1.6009      1.00000
     52      -1.5470      1.00000
     53      -1.4894      1.00000
     54      -1.4268      1.00000
     55      -1.4092      1.00000
     56      -1.3431      1.00000
     57      -1.2370      1.00000
     58      -1.0961      1.00000
     59      -1.0545      1.00000
     60      -0.6622      1.00000
     61      -0.6221      1.00000
     62      -0.6044      1.00000
     63      -0.5532      1.00000
     64      -0.4104      1.00000
     65      -0.2293      1.00000
     66      -0.0081      1.00000
     67       0.0675      1.00000
     68       0.1787      0.96038
     69       0.3130      0.02063
     70       0.3940      0.00001
     71       0.7040      0.00000
     72       1.7091      0.00000
     73       2.2741      0.00000
     74       2.3366      0.00000
     75       2.3540      0.00000
     76       3.1360      0.00000
     77       3.1746      0.00000
     78       4.2843      0.00000
     79       4.7901      0.00000
     80       4.9517      0.00000
     81       5.1152      0.00000
     82       5.8233      0.00000
     83       6.4059      0.00000
     84       6.8650      0.00000
     85       7.4337      0.00000
     86       7.5983      0.00000
     87       7.6860      0.00000
     88       7.7143      0.00000
     89       7.7247      0.00000
     90       8.0024      0.00000
     91       8.1593      0.00000
     92       8.2240      0.00000
     93       8.5064      0.00000
     94       8.8407      0.00000
     95       9.1802      0.00000
     96       9.5489      0.00000
     97       9.6510      0.00000
     98       9.6894      0.00000
     99       9.7789      0.00000
    100       9.9961      0.00000
    101      10.0999      0.00000
    102      10.3399      0.00000
    103      10.5546      0.00000
    104      10.7896      0.00000
    105      11.0141      0.00000
    106      11.2946      0.00000
    107      11.5107      0.00000
    108      11.7973      0.00000
    109      11.9456      0.00000
    110      12.2958      0.00000
    111      12.5832      0.00000
    112      12.6643      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9767      1.00000
      2     -16.2447      1.00000
      3      -8.2094      1.00000
      4      -7.1483      1.00000
      5      -7.1192      1.00000
      6      -6.1760      1.00000
      7      -5.8811      1.00000
      8      -5.8397      1.00000
      9      -5.6129      1.00000
     10      -5.4540      1.00000
     11      -5.3696      1.00000
     12      -5.2803      1.00000
     13      -5.2563      1.00000
     14      -5.0964      1.00000
     15      -5.0603      1.00000
     16      -4.7659      1.00000
     17      -4.7279      1.00000
     18      -4.5562      1.00000
     19      -4.5049      1.00000
     20      -4.4176      1.00000
     21      -4.3751      1.00000
     22      -4.0681      1.00000
     23      -4.0045      1.00000
     24      -3.9391      1.00000
     25      -3.9268      1.00000
     26      -3.8601      1.00000
     27      -3.7903      1.00000
     28      -3.5828      1.00000
     29      -3.4879      1.00000
     30      -3.3814      1.00000
     31      -3.2554      1.00000
     32      -3.1752      1.00000
     33      -3.1421      1.00000
     34      -3.0788      1.00000
     35      -2.9931      1.00000
     36      -2.8390      1.00000
     37      -2.8258      1.00000
     38      -2.8093      1.00000
     39      -2.7410      1.00000
     40      -2.7237      1.00000
     41      -2.6996      1.00000
     42      -2.5571      1.00000
     43      -2.4491      1.00000
     44      -2.3668      1.00000
     45      -2.2675      1.00000
     46      -2.0046      1.00000
     47      -1.8906      1.00000
     48      -1.8582      1.00000
     49      -1.8146      1.00000
     50      -1.6484      1.00000
     51      -1.5934      1.00000
     52      -1.5328      1.00000
     53      -1.5213      1.00000
     54      -1.4227      1.00000
     55      -1.3671      1.00000
     56      -1.3609      1.00000
     57      -1.2310      1.00000
     58      -1.0968      1.00000
     59      -1.0343      1.00000
     60      -0.6934      1.00000
     61      -0.6379      1.00000
     62      -0.5876      1.00000
     63      -0.5360      1.00000
     64      -0.3727      1.00000
     65      -0.2725      1.00000
     66       0.0094      1.00000
     67       0.0703      1.00000
     68       0.1903      0.92338
     69       0.3276      0.00704
     70       0.3921      0.00001
     71       0.6775      0.00000
     72       1.7499      0.00000
     73       2.2182      0.00000
     74       2.3185      0.00000
     75       2.3525      0.00000
     76       3.1146      0.00000
     77       3.1880      0.00000
     78       4.4254      0.00000
     79       4.7046      0.00000
     80       4.9548      0.00000
     81       5.1449      0.00000
     82       5.6903      0.00000
     83       6.3668      0.00000
     84       6.9700      0.00000
     85       7.4993      0.00000
     86       7.5425      0.00000
     87       7.6391      0.00000
     88       7.6828      0.00000
     89       7.7450      0.00000
     90       8.0760      0.00000
     91       8.1851      0.00000
     92       8.2179      0.00000
     93       8.5577      0.00000
     94       8.9468      0.00000
     95       9.1390      0.00000
     96       9.5255      0.00000
     97       9.6663      0.00000
     98       9.7942      0.00000
     99       9.8436      0.00000
    100      10.0156      0.00000
    101      10.0682      0.00000
    102      10.3712      0.00000
    103      10.5366      0.00000
    104      10.8259      0.00000
    105      11.1026      0.00000
    106      11.3166      0.00000
    107      11.5534      0.00000
    108      11.6567      0.00000
    109      11.7527      0.00000
    110      12.2550      0.00000
    111      12.5341      0.00000
    112      12.6319      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.002  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.188  -0.003  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.617   0.077  -0.072  -0.201  -0.003  -2.682  -0.049   0.048   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.490   0.112  -0.028   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.567   0.004   0.025   0.048  -0.071  -2.648  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.201  -0.028   0.004   2.547   0.003   0.020   0.018  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.005  -2.682  -0.051   0.048   0.020   0.002   2.632   0.033  -0.034   0.100  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.049  -2.938  -0.071   0.018  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.048  -0.073  -2.648  -0.003   0.105  -0.034   0.047   2.609   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.100  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.001   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.141   0.025   0.058  -0.116  -0.013  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.011   0.031   0.014  -0.015  -0.036  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.141   0.011   0.190   0.006   0.088  -0.094  -0.007  -0.111  -0.003  -0.059   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.031   0.006   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.088   0.008   0.119  -0.039  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.039   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.036  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.012   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.035  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.004   0.009   0.012   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.059  -0.005  -0.072   0.026   0.005   0.035   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.038         0.014
    CHARGE:  cpu time      0.3791: real time      0.3792
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.8860: real time      1.8863
    STRESS:  cpu time      3.1701: real time      3.1707
    FORCOR:  cpu time      0.0444: real time      0.0444
    FORHAR:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0842: real time      0.0842
    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   289.56963   289.56963   289.56963
  Ewald   35311.16627 35303.80883-42092.24157   129.05974   103.69438   100.76447
  Hartree 37501.65956 37519.36126-36582.11924    77.16864    53.57991    47.99528
  E(xc)    -592.07284  -592.21508  -598.17164     0.18035     0.20994     0.21817
  Local  -75131.08407-75148.92149 76230.20466  -192.58647  -145.54429  -135.95362
  n-local    -3.41378    -2.07196    -3.83600     3.94708     1.37297     1.35466
  augment   629.34145   629.14377   672.96754    -2.50352    -1.17645    -1.53273
  Kinetic  1975.40837  1981.65844  2093.57977   -15.60342   -12.03787   -12.91548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42541   -19.66661     9.95316    -0.33759     0.09858    -0.06925
  in kB     -56.96850   -57.67584    29.18941    -0.99003     0.28909    -0.20309
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.355E-01 0.192E+04   -.140E+00 -.453E-01 -.192E+04   0.932E-02 0.495E-02 -.120E+01   0.178E-03 0.556E-04 0.277E-04
   -.669E-01 0.819E-01 0.192E+04   0.138E+00 -.868E-01 -.192E+04   -.566E-01 0.367E-02 -.110E+01   -.182E-03 0.229E-03 -.121E-03
   0.764E-01 -.105E+00 0.192E+04   -.373E-01 0.147E+00 -.192E+04   -.180E-01 -.327E-01 -.127E+01   0.150E-03 -.238E-03 -.869E-04
   -.675E-02 0.737E-02 0.192E+04   0.344E-01 -.147E-01 -.192E+04   -.387E-01 0.326E-03 -.207E+01   -.153E-03 -.387E-04 -.260E-03
   0.500E+00 0.245E+01 0.216E+03   -.508E+00 -.275E+01 -.215E+03   0.213E-01 0.263E+00 0.101E+01   -.135E-04 -.121E-03 0.706E-03
   0.476E+00 -.920E+00 0.216E+03   -.429E+00 0.895E+00 -.216E+03   -.599E-01 0.487E-01 0.105E+01   0.200E-04 -.514E-04 0.658E-03
   -.257E+01 -.651E+00 0.214E+03   0.287E+01 0.866E+00 -.214E+03   -.260E+00 -.245E+00 0.100E+01   0.448E-04 0.546E-04 0.667E-03
   0.340E+01 -.663E+00 0.216E+03   -.361E+01 0.799E+00 -.215E+03   0.152E+00 -.112E+00 0.999E+00   -.266E-04 0.424E-04 0.811E-03
   0.156E+02 0.126E+02 -.133E+04   -.156E+02 -.125E+02 0.134E+04   -.280E-01 -.552E-01 -.109E+01   -.439E-03 0.336E-02 0.200E-02
   -.133E+02 0.442E+01 -.145E+04   0.132E+02 -.451E+01 0.145E+04   0.734E-01 0.893E-01 0.357E+00   -.731E-03 0.237E-02 0.132E-02
   -.785E+01 -.176E+02 -.145E+04   0.779E+01 0.178E+02 0.145E+04   0.611E-01 -.169E+00 0.116E+01   -.431E-03 0.184E-02 0.169E-02
   0.577E+01 -.668E+00 -.146E+04   -.572E+01 0.670E+00 0.146E+04   -.397E-01 0.470E-03 0.772E+00   -.588E-03 0.205E-02 0.158E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.661E+01   -.114E-02 -.826E-03 -.535E-03
   -.709E+02 -.162E+03 -.135E+04   0.534E+02 0.204E+03 0.136E+04   0.175E+02 -.414E+02 -.155E+02   -.164E-02 -.202E-02 -.291E-02
   -.872E+02 0.264E+02 -.218E+03   0.946E+02 -.297E+02 0.218E+03   -.740E+01 0.327E+01 -.296E+00   -.863E-04 -.805E-04 -.222E-03
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.988E+01 0.228E+02   0.000E+00 -.355E-13 0.284E-13   0.336E+02 -.988E+01 -.228E+02   -.504E-02 0.662E-02 0.532E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004908     -0.004876     -1.023056
      4.15779      0.80017      8.00000         0.014836     -0.001056     -0.937934
      2.77186      3.20067      8.00000         0.021270      0.008369     -1.058642
      5.54372      3.20067      8.00000        -0.011166     -0.007070     -1.480577
      5.54372      1.60033     10.26321         0.013490     -0.040951      1.195335
      2.77186      1.60033     10.26321        -0.012867      0.024010      1.008084
      6.92965      4.00083     10.26321         0.043250     -0.030596      1.179828
      4.15779      4.00083     10.26321        -0.058284      0.023705      1.116670
      8.26867      4.80113     12.75415        -0.000604      0.004408     -0.000357
      5.49957      4.79528     12.66121        -0.000499      0.005038      0.000229
      6.88131      2.39670     12.67696         0.000231      0.004397      0.000208
      4.11411      2.39918     12.66535         0.000727      0.004651      0.000084
      8.24666      4.70760     14.77630        -0.002839      0.005450     -0.000308
      0.71627      0.91715     15.39338        -0.001244      0.003229      0.001688
      1.61317      0.50480     15.41961        -0.001392      0.001291     -0.001253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000736      0.000935     -0.000206


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73812840 eV

  energy  without entropy=      -84.71401954  energy(sigma->0) =      -84.72607397
 d Force =-0.2231789E-04[-0.245E-04,-0.202E-04]  d Energy =-0.2240992E-04 0.920E-07
 d Force =-0.1355962E+01[-0.136E+01,-0.136E+01]  d Ewald  =-0.1355962E+01-0.108E-06
 


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


    POTLOK:  cpu time      2.3245: real time      2.3251


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.140E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 141.2363
 eigenvalue spectrum of G is330.0007 46.8541 46.8541


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


      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.2812: real time      0.2813
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3043: real time      0.3044
     LOOP+:  cpu time     41.9413: real time     41.9550


--------------------------------------- Ionic step       28  -------------------------------------------




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


    POTLOK:  cpu time      0.0899: real time      0.0900
    SETDIJ:  cpu time      2.1902: real time      2.1909
     EDDAV:  cpu time      1.2877: real time      1.2882
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2818: real time      0.2819
    MIXING:  cpu time      0.0799: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time      3.9302: real time      3.9315

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7669807E-04  (-0.1082395E-01)
 number of electron     133.0000012 magnetization       1.1223183
 augmentation part       38.4829404 magnetization       0.5792783

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010514 electrons x Angstroem
 Tr[quadrupol]      -643.620143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57026E-02    rms(broyden)= 0.56804E-02
  rms(prec ) = 0.58195E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81181456
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.02067874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70639110
  PAW double counting   =     11454.33940157   -11149.81268497
  entropy T*S    EENTRO =        -0.02410518
  eigenvalues    EBANDS =      -484.15380379
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805177 eV

  energy without entropy =      -84.71394659  energy(sigma->0) =      -84.72599918


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1120
    SETDIJ:  cpu time      2.1533: real time      2.1542
     EDDAV:  cpu time      1.3192: real time      1.3195
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.2660: real time      0.2661
    MIXING:  cpu time      0.0666: real time      0.0666
    --------------------------------------------
      LOOP:  cpu time      3.9169: real time      3.9190

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1314932E-03  (-0.1478744E-03)
 number of electron     133.0000012 magnetization       1.1223842
 augmentation part       38.4831070 magnetization       0.5792693

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010454 electrons x Angstroem
 Tr[quadrupol]      -643.620091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34198E-02    rms(broyden)= 0.34166E-02
  rms(prec ) = 0.35674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9247
  0.9247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81042821
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.01626973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70632764
  PAW double counting   =     11454.31154169   -11149.78476976
  entropy T*S    EENTRO =        -0.02411199
  eigenvalues    EBANDS =      -484.15694301
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818326 eV

  energy without entropy =      -84.71407128  energy(sigma->0) =      -84.72612727


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.0999
    SETDIJ:  cpu time      2.1696: real time      2.1716
     EDDAV:  cpu time      1.3829: real time      1.3849
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3029: real time      0.3029
    MIXING:  cpu time      0.0681: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time      4.0239: real time      4.0281

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.7099916E-05  (-0.4302801E-05)
 number of electron     133.0000012 magnetization       1.1223689
 augmentation part       38.4828013 magnetization       0.5795571

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010655 electrons x Angstroem
 Tr[quadrupol]      -643.620842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22934E-02    rms(broyden)= 0.22931E-02
  rms(prec ) = 0.24501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9447
  1.2509  0.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81505575
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.03596237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70638522
  PAW double counting   =     11454.30572826   -11149.77845072
  entropy T*S    EENTRO =        -0.02410659
  eigenvalues    EBANDS =      -484.14243940
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817616 eV

  energy without entropy =      -84.71406958  energy(sigma->0) =      -84.72612287


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1144
    SETDIJ:  cpu time      2.1874: real time      2.1883
     EDDAV:  cpu time      1.3108: real time      1.3111
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2864: real time      0.2866
    MIXING:  cpu time      0.0702: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time      3.9697: real time      3.9713

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.7624287E-05  (-0.5676014E-05)
 number of electron     133.0000012 magnetization       1.1224526
 augmentation part       38.4830251 magnetization       0.5788489

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009927 electrons x Angstroem
 Tr[quadrupol]      -643.619650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26110E-02    rms(broyden)= 0.26108E-02
  rms(prec ) = 0.34592E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0331
  1.9351  0.8267  0.3376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79828581
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.02488077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70682128
  PAW double counting   =     11454.26409261   -11149.73699305
  entropy T*S    EENTRO =        -0.02409447
  eigenvalues    EBANDS =      -484.13702888
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818379 eV

  energy without entropy =      -84.71408932  energy(sigma->0) =      -84.72613655


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1031: real time      0.1032
    SETDIJ:  cpu time      2.2076: real time      2.2084
     EDDAV:  cpu time      1.2856: real time      1.2859
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2698: real time      0.2700
    MIXING:  cpu time      0.0707: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time      3.9375: real time      3.9389

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.9589712E-08  (-0.1079845E-04)
 number of electron     133.0000012 magnetization       1.1225140
 augmentation part       38.4830476 magnetization       0.5792596

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011056 electrons x Angstroem
 Tr[quadrupol]      -643.620492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.254672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24840E-02    rms(broyden)= 0.24837E-02
  rms(prec ) = 0.34339E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8987
  2.1847  0.8596  0.3469  0.2038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82428508
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.02013079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70659627
  PAW double counting   =     11454.25398483   -11149.72673921
  entropy T*S    EENTRO =        -0.02415378
  eigenvalues    EBANDS =      -484.16763986
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818378 eV

  energy without entropy =      -84.71403000  energy(sigma->0) =      -84.72610689


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0989: real time      0.0990
    SETDIJ:  cpu time      2.2064: real time      2.2072
     EDDAV:  cpu time      1.2956: real time      1.2959
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2716: real time      0.2718
    MIXING:  cpu time      0.0716: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time      3.9448: real time      3.9462

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.9093899E-05  (-0.3650511E-05)
 number of electron     133.0000012 magnetization       1.1225088
 augmentation part       38.4829391 magnetization       0.5796755

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010451 electrons x Angstroem
 Tr[quadrupol]      -643.620790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67724E-03    rms(broyden)= 0.67716E-03
  rms(prec ) = 0.73121E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8595
  2.3163  0.8360  0.6238  0.3393  0.1819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81036490
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.04162372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70664443
  PAW double counting   =     11454.26027450   -11149.73292907
  entropy T*S    EENTRO =        -0.02409338
  eigenvalues    EBANDS =      -484.13242604
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817468 eV

  energy without entropy =      -84.71408130  energy(sigma->0) =      -84.72612799


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.0996
    SETDIJ:  cpu time      2.2209: real time      2.2236
     EDDAV:  cpu time      1.3645: real time      1.3649
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3050: real time      0.3058
    MIXING:  cpu time      0.0832: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      4.0736: real time      4.0779

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.4969988E-06  (-0.1861334E-06)
 number of electron     133.0000012 magnetization       1.1225370
 augmentation part       38.4829179 magnetization       0.5793412

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010504 electrons x Angstroem
 Tr[quadrupol]      -643.620800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.241953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35826E-03    rms(broyden)= 0.35825E-03
  rms(prec ) = 0.38064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.3272  0.8028  0.8028  0.3936  0.3390  0.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81156830
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.04032385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70661548
  PAW double counting   =     11454.25359808   -11149.72615913
  entropy T*S    EENTRO =        -0.02411568
  eigenvalues    EBANDS =      -484.13497207
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817518 eV

  energy without entropy =      -84.71405950  energy(sigma->0) =      -84.72611734


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1118
    SETDIJ:  cpu time      2.2401: real time      2.2418
     EDDAV:  cpu time      1.0984: real time      1.0987
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2758: real time      0.2758
    MIXING:  cpu time      0.0885: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time      3.8148: real time      3.8172

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.1455846E-06  (-0.2674395E-07)
 number of electron     133.0000012 magnetization       1.1225590
 augmentation part       38.4829142 magnetization       0.5795101

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010515 electrons x Angstroem
 Tr[quadrupol]      -643.620891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19645E-03    rms(broyden)= 0.19644E-03
  rms(prec ) = 0.20707E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8261
  2.3279  0.9712  0.9712  0.6418  0.1835  0.3718  0.3153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81182233
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.04213610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70659237
  PAW double counting   =     11454.25214316   -11149.72468325
  entropy T*S    EENTRO =        -0.02410588
  eigenvalues    EBANDS =      -484.13342136
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817503 eV

  energy without entropy =      -84.71406915  energy(sigma->0) =      -84.72612209


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




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1160: real time      0.1161
    SETDIJ:  cpu time      2.2036: real time      2.2043
     EDDAV:  cpu time      1.0502: real time      1.0512
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2729: real time      0.2729
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      3.7466: real time      3.7485

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1880544E-06  (-0.8760275E-08)
 number of electron     133.0000012 magnetization       1.1226067
 augmentation part       38.4829325 magnetization       0.5794983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010516 electrons x Angstroem
 Tr[quadrupol]      -643.620907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13412E-03    rms(broyden)= 0.13412E-03
  rms(prec ) = 0.14185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9103
  2.3789  1.4275  1.3445  0.7844  0.1835  0.4584  0.4021  0.3034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81184151
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.04262848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70661188
  PAW double counting   =     11454.25123806   -11149.72379799
  entropy T*S    EENTRO =        -0.02411046
  eigenvalues    EBANDS =      -484.13294344
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817522 eV

  energy without entropy =      -84.71406477  energy(sigma->0) =      -84.72611999


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




--------------------------------------- Iteration     28(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1220: real time      0.1221
    SETDIJ:  cpu time      2.2008: real time      2.2016
     EDDAV:  cpu time      1.0806: real time      1.0809
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2744: real time      0.2745
    MIXING:  cpu time      0.0872: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time      3.7656: real time      3.7669

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2409215E-06  (-0.1296916E-07)
 number of electron     133.0000012 magnetization       1.1226266
 augmentation part       38.4829334 magnetization       0.5795306

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010532 electrons x Angstroem
 Tr[quadrupol]      -643.621027

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82978E-04    rms(broyden)= 0.82975E-04
  rms(prec ) = 0.94377E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9126
  2.5183  1.9235  1.0696  0.8635  0.5851  0.1836  0.3024  0.3837  0.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81220968
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.04528021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70662782
  PAW double counting   =     11454.25299486   -11149.72555018
  entropy T*S    EENTRO =        -0.02410945
  eigenvalues    EBANDS =      -484.13068166
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817546 eV

  energy without entropy =      -84.71406601  energy(sigma->0) =      -84.72612074


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




--------------------------------------- Iteration     28(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      2.2472: real time      2.2509
     EDDAV:  cpu time      1.0836: real time      1.0840
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4397: real time      3.4439

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9619544E-07  (-0.2906066E-08)
 number of electron     133.0000012 magnetization       1.1226266
 augmentation part       38.4829334 magnetization       0.5795306

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010536 electrons x Angstroem
 Tr[quadrupol]      -643.621104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242696 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81231064
  Ewald energy   TEWEN  =     28520.83965433
  -Hartree energ DENC   =    -38437.04689432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70661887
  PAW double counting   =     11454.25392279   -11149.72646259
  entropy T*S    EENTRO =        -0.02410931
  eigenvalues    EBANDS =      -484.12917532
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817556 eV

  energy without entropy =      -84.71406625  energy(sigma->0) =      -84.72612090


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




 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 -73.5490       2 -73.5676       3 -73.5670       4 -73.5793       5 -73.9405
       6 -73.7784       7 -73.9288       8 -73.9431       9 -74.4336      10 -73.4701
      11 -73.5014      12 -73.4431      13 -76.5435      14 -76.9596      15 -39.8245
 
 
 
 E-fermi :   0.2410     XC(G=0):  -5.8456     alpha+bet : -5.8264

 val. band max:        0.2194282609   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2410811955   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216529346
 Fermi energy:         0.2409926619

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9843      1.00000
      2     -16.2509      1.00000
      3      -9.0121      1.00000
      4      -8.1973      1.00000
      5      -7.3771      1.00000
      6      -6.8946      1.00000
      7      -6.4401      1.00000
      8      -6.4007      1.00000
      9      -6.3929      1.00000
     10      -6.2345      1.00000
     11      -6.1716      1.00000
     12      -6.1676      1.00000
     13      -6.0233      1.00000
     14      -5.7641      1.00000
     15      -5.7375      1.00000
     16      -5.7151      1.00000
     17      -5.6694      1.00000
     18      -5.5525      1.00000
     19      -5.5182      1.00000
     20      -5.3630      1.00000
     21      -4.2145      1.00000
     22      -3.9948      1.00000
     23      -3.9628      1.00000
     24      -3.7937      1.00000
     25      -3.7769      1.00000
     26      -3.7442      1.00000
     27      -3.5880      1.00000
     28      -3.4575      1.00000
     29      -3.4556      1.00000
     30      -3.1461      1.00000
     31      -3.1349      1.00000
     32      -3.0280      1.00000
     33      -3.0232      1.00000
     34      -2.9452      1.00000
     35      -2.7247      1.00000
     36      -2.7020      1.00000
     37      -2.6605      1.00000
     38      -2.5098      1.00000
     39      -2.2170      1.00000
     40      -2.0886      1.00000
     41      -1.9817      1.00000
     42      -1.4921      1.00000
     43      -1.3380      1.00000
     44      -1.2490      1.00000
     45      -1.2456      1.00000
     46      -1.2051      1.00000
     47      -1.1981      1.00000
     48      -1.1673      1.00000
     49      -1.0044      1.00000
     50      -0.8496      1.00000
     51      -0.6107      1.00000
     52      -0.5362      1.00000
     53      -0.3868      1.00000
     54      -0.2004      1.00000
     55      -0.1737      1.00000
     56      -0.0896      1.00000
     57      -0.0254      1.00000
     58      -0.0191      1.00000
     59       0.0444      1.00000
     60       0.0783      1.00000
     61       0.2194      0.72905
     62       0.2411      0.49900
     63       0.2509      0.38980
     64       0.4175      0.00000
     65       0.4262      0.00000
     66       0.5061      0.00000
     67       0.5660      0.00000
     68       0.5681      0.00000
     69       0.5708      0.00000
     70       0.6327      0.00000
     71       1.1619      0.00000
     72       1.2416      0.00000
     73       1.3632      0.00000
     74       1.6551      0.00000
     75       2.7456      0.00000
     76       2.8856      0.00000
     77       2.9397      0.00000
     78       2.9710      0.00000
     79       2.9783      0.00000
     80       3.0161      0.00000
     81       4.5428      0.00000
     82       5.4535      0.00000
     83       5.8487      0.00000
     84       5.9830      0.00000
     85       6.0564      0.00000
     86       6.1420      0.00000
     87       6.2341      0.00000
     88       6.3035      0.00000
     89       6.4904      0.00000
     90       6.5937      0.00000
     91       6.9966      0.00000
     92       7.0637      0.00000
     93       7.8351      0.00000
     94       7.9786      0.00000
     95       8.6894      0.00000
     96       9.3581      0.00000
     97       9.6711      0.00000
     98       9.9722      0.00000
     99      10.0957      0.00000
    100      10.5209      0.00000
    101      10.7892      0.00000
    102      10.9063      0.00000
    103      11.0297      0.00000
    104      11.2454      0.00000
    105      11.3078      0.00000
    106      11.3161      0.00000
    107      11.3831      0.00000
    108      11.6927      0.00000
    109      11.8026      0.00000
    110      11.9685      0.00000
    111      12.1625      0.00000
    112      12.2191      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9835      1.00000
      2     -16.2536      1.00000
      3      -8.2213      1.00000
      4      -7.1861      1.00000
      5      -7.1355      1.00000
      6      -6.2240      1.00000
      7      -5.9115      1.00000
      8      -5.8061      1.00000
      9      -5.6619      1.00000
     10      -5.5300      1.00000
     11      -5.4452      1.00000
     12      -5.3298      1.00000
     13      -5.2942      1.00000
     14      -5.1537      1.00000
     15      -5.0986      1.00000
     16      -4.8518      1.00000
     17      -4.8288      1.00000
     18      -4.6094      1.00000
     19      -4.5369      1.00000
     20      -4.4391      1.00000
     21      -4.4109      1.00000
     22      -4.1037      1.00000
     23      -4.0698      1.00000
     24      -4.0076      1.00000
     25      -3.9708      1.00000
     26      -3.8902      1.00000
     27      -3.8416      1.00000
     28      -3.6084      1.00000
     29      -3.5298      1.00000
     30      -3.4117      1.00000
     31      -3.2680      1.00000
     32      -3.2050      1.00000
     33      -3.1678      1.00000
     34      -3.1104      1.00000
     35      -3.0185      1.00000
     36      -2.9383      1.00000
     37      -2.8775      1.00000
     38      -2.8444      1.00000
     39      -2.7776      1.00000
     40      -2.7443      1.00000
     41      -2.7174      1.00000
     42      -2.6122      1.00000
     43      -2.4767      1.00000
     44      -2.4350      1.00000
     45      -2.3602      1.00000
     46      -2.0661      1.00000
     47      -1.9864      1.00000
     48      -1.9739      1.00000
     49      -1.8878      1.00000
     50      -1.6994      1.00000
     51      -1.6694      1.00000
     52      -1.5673      1.00000
     53      -1.5604      1.00000
     54      -1.4567      1.00000
     55      -1.4104      1.00000
     56      -1.2929      1.00000
     57      -1.2733      1.00000
     58      -1.1464      1.00000
     59      -0.9765      1.00000
     60      -0.8366      1.00000
     61      -0.7331      1.00000
     62      -0.6588      1.00000
     63      -0.5986      1.00000
     64      -0.4233      1.00000
     65      -0.3052      1.00000
     66      -0.0407      1.00000
     67      -0.0084      1.00000
     68       0.1346      0.99869
     69       0.2184      0.73834
     70       0.2883      0.09059
     71       0.6731      0.00000
     72       1.6274      0.00000
     73       2.1815      0.00000
     74       2.2467      0.00000
     75       2.2852      0.00000
     76       3.0642      0.00000
     77       3.1492      0.00000
     78       4.4684      0.00000
     79       4.8159      0.00000
     80       4.9817      0.00000
     81       5.0283      0.00000
     82       5.7612      0.00000
     83       6.2711      0.00000
     84       7.0340      0.00000
     85       7.4109      0.00000
     86       7.5592      0.00000
     87       7.6272      0.00000
     88       7.6381      0.00000
     89       7.7049      0.00000
     90       8.1078      0.00000
     91       8.1653      0.00000
     92       8.1835      0.00000
     93       8.3539      0.00000
     94       8.8757      0.00000
     95       9.0835      0.00000
     96       9.5797      0.00000
     97       9.6412      0.00000
     98       9.6825      0.00000
     99       9.7727      0.00000
    100       9.9954      0.00000
    101      10.1012      0.00000
    102      10.1735      0.00000
    103      10.5516      0.00000
    104      10.7608      0.00000
    105      10.9267      0.00000
    106      11.1550      0.00000
    107      11.6209      0.00000
    108      11.6600      0.00000
    109      11.9004      0.00000
    110      12.2403      0.00000
    111      12.4729      0.00000
    112      12.6142      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9828      1.00000
      2     -16.2598      1.00000
      3      -8.1994      1.00000
      4      -7.1726      1.00000
      5      -7.1333      1.00000
      6      -6.1755      1.00000
      7      -5.9153      1.00000
      8      -5.8555      1.00000
      9      -5.5782      1.00000
     10      -5.4932      1.00000
     11      -5.4374      1.00000
     12      -5.3261      1.00000
     13      -5.3242      1.00000
     14      -5.1639      1.00000
     15      -5.1185      1.00000
     16      -4.8504      1.00000
     17      -4.8298      1.00000
     18      -4.5936      1.00000
     19      -4.5382      1.00000
     20      -4.4470      1.00000
     21      -4.4209      1.00000
     22      -4.1276      1.00000
     23      -4.0484      1.00000
     24      -4.0160      1.00000
     25      -3.9612      1.00000
     26      -3.9387      1.00000
     27      -3.8435      1.00000
     28      -3.6543      1.00000
     29      -3.5288      1.00000
     30      -3.4423      1.00000
     31      -3.2854      1.00000
     32      -3.2162      1.00000
     33      -3.1987      1.00000
     34      -3.1418      1.00000
     35      -3.0286      1.00000
     36      -2.8829      1.00000
     37      -2.8486      1.00000
     38      -2.7995      1.00000
     39      -2.7744      1.00000
     40      -2.7510      1.00000
     41      -2.7262      1.00000
     42      -2.5992      1.00000
     43      -2.5028      1.00000
     44      -2.4247      1.00000
     45      -2.3394      1.00000
     46      -2.0064      1.00000
     47      -1.9860      1.00000
     48      -1.9314      1.00000
     49      -1.8243      1.00000
     50      -1.7715      1.00000
     51      -1.6540      1.00000
     52      -1.5694      1.00000
     53      -1.5489      1.00000
     54      -1.4660      1.00000
     55      -1.4431      1.00000
     56      -1.3928      1.00000
     57      -1.2856      1.00000
     58      -1.1511      1.00000
     59      -1.1122      1.00000
     60      -0.7188      1.00000
     61      -0.7057      1.00000
     62      -0.6545      1.00000
     63      -0.6006      1.00000
     64      -0.4669      1.00000
     65      -0.2894      1.00000
     66      -0.0549      1.00000
     67       0.0053      1.00000
     68       0.1121      0.99987
     69       0.1921      0.91684
     70       0.3096      0.02620
     71       0.6443      0.00000
     72       1.6592      0.00000
     73       2.2198      0.00000
     74       2.2679      0.00000
     75       2.2967      0.00000
     76       3.1069      0.00000
     77       3.1472      0.00000
     78       4.2696      0.00000
     79       4.7644      0.00000
     80       4.9160      0.00000
     81       5.0842      0.00000
     82       5.7966      0.00000
     83       6.3920      0.00000
     84       6.8509      0.00000
     85       7.4269      0.00000
     86       7.5871      0.00000
     87       7.6474      0.00000
     88       7.6859      0.00000
     89       7.6955      0.00000
     90       7.9828      0.00000
     91       8.1377      0.00000
     92       8.2047      0.00000
     93       8.4839      0.00000
     94       8.8140      0.00000
     95       9.1673      0.00000
     96       9.5369      0.00000
     97       9.6299      0.00000
     98       9.6720      0.00000
     99       9.7612      0.00000
    100       9.9789      0.00000
    101      10.0815      0.00000
    102      10.3265      0.00000
    103      10.5387      0.00000
    104      10.7757      0.00000
    105      10.9945      0.00000
    106      11.2826      0.00000
    107      11.4980      0.00000
    108      11.7832      0.00000
    109      11.9291      0.00000
    110      12.2769      0.00000
    111      12.5621      0.00000
    112      12.6496      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9832      1.00000
      2     -16.2562      1.00000
      3      -8.2145      1.00000
      4      -7.1681      1.00000
      5      -7.1400      1.00000
      6      -6.1870      1.00000
      7      -5.8967      1.00000
      8      -5.8648      1.00000
      9      -5.6353      1.00000
     10      -5.5077      1.00000
     11      -5.4200      1.00000
     12      -5.3251      1.00000
     13      -5.2924      1.00000
     14      -5.1406      1.00000
     15      -5.1025      1.00000
     16      -4.8512      1.00000
     17      -4.8278      1.00000
     18      -4.6150      1.00000
     19      -4.5458      1.00000
     20      -4.4512      1.00000
     21      -4.4125      1.00000
     22      -4.0974      1.00000
     23      -4.0740      1.00000
     24      -4.0107      1.00000
     25      -3.9672      1.00000
     26      -3.9182      1.00000
     27      -3.8567      1.00000
     28      -3.6239      1.00000
     29      -3.5402      1.00000
     30      -3.4251      1.00000
     31      -3.2837      1.00000
     32      -3.2102      1.00000
     33      -3.1854      1.00000
     34      -3.1315      1.00000
     35      -3.0201      1.00000
     36      -2.8804      1.00000
     37      -2.8596      1.00000
     38      -2.8401      1.00000
     39      -2.7773      1.00000
     40      -2.7583      1.00000
     41      -2.7319      1.00000
     42      -2.6024      1.00000
     43      -2.4930      1.00000
     44      -2.4340      1.00000
     45      -2.3414      1.00000
     46      -2.0574      1.00000
     47      -1.9851      1.00000
     48      -1.9709      1.00000
     49      -1.8482      1.00000
     50      -1.6940      1.00000
     51      -1.6373      1.00000
     52      -1.5848      1.00000
     53      -1.5591      1.00000
     54      -1.4572      1.00000
     55      -1.4209      1.00000
     56      -1.3929      1.00000
     57      -1.2809      1.00000
     58      -1.1535      1.00000
     59      -1.0905      1.00000
     60      -0.7509      1.00000
     61      -0.6989      1.00000
     62      -0.6416      1.00000
     63      -0.5954      1.00000
     64      -0.4338      1.00000
     65      -0.3328      1.00000
     66      -0.0414      1.00000
     67       0.0108      1.00000
     68       0.1228      0.99959
     69       0.2088      0.81842
     70       0.3032      0.03917
     71       0.6258      0.00000
     72       1.6998      0.00000
     73       2.1762      0.00000
     74       2.2387      0.00000
     75       2.2921      0.00000
     76       3.0889      0.00000
     77       3.1571      0.00000
     78       4.4077      0.00000
     79       4.6794      0.00000
     80       4.9258      0.00000
     81       5.1178      0.00000
     82       5.6573      0.00000
     83       6.3506      0.00000
     84       6.9561      0.00000
     85       7.4871      0.00000
     86       7.5347      0.00000
     87       7.6036      0.00000
     88       7.6546      0.00000
     89       7.7192      0.00000
     90       8.0570      0.00000
     91       8.1649      0.00000
     92       8.1947      0.00000
     93       8.5335      0.00000
     94       8.9172      0.00000
     95       9.1322      0.00000
     96       9.5070      0.00000
     97       9.6408      0.00000
     98       9.7784      0.00000
     99       9.8252      0.00000
    100       9.9962      0.00000
    101      10.0526      0.00000
    102      10.3524      0.00000
    103      10.5255      0.00000
    104      10.8125      0.00000
    105      11.0819      0.00000
    106      11.3002      0.00000
    107      11.5431      0.00000
    108      11.6460      0.00000
    109      11.7392      0.00000
    110      12.2337      0.00000
    111      12.5146      0.00000
    112      12.6102      0.00000
 Fermi energy:         0.2409926619

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9774      1.00000
      2     -16.2394      1.00000
      3      -8.9969      1.00000
      4      -8.1913      1.00000
      5      -7.3699      1.00000
      6      -6.8492      1.00000
      7      -6.3726      1.00000
      8      -6.3183      1.00000
      9      -6.3061      1.00000
     10      -6.2038      1.00000
     11      -6.1398      1.00000
     12      -6.1346      1.00000
     13      -6.0018      1.00000
     14      -5.7431      1.00000
     15      -5.7188      1.00000
     16      -5.6833      1.00000
     17      -5.6500      1.00000
     18      -5.4956      1.00000
     19      -5.4628      1.00000
     20      -5.3274      1.00000
     21      -4.1969      1.00000
     22      -3.9720      1.00000
     23      -3.9404      1.00000
     24      -3.7306      1.00000
     25      -3.7158      1.00000
     26      -3.6788      1.00000
     27      -3.5017      1.00000
     28      -3.3400      1.00000
     29      -3.3362      1.00000
     30      -3.0992      1.00000
     31      -3.0833      1.00000
     32      -2.9974      1.00000
     33      -2.9953      1.00000
     34      -2.9037      1.00000
     35      -2.6615      1.00000
     36      -2.6325      1.00000
     37      -2.6080      1.00000
     38      -2.4791      1.00000
     39      -2.1880      1.00000
     40      -2.0636      1.00000
     41      -1.9530      1.00000
     42      -1.4572      1.00000
     43      -1.2613      1.00000
     44      -1.2049      1.00000
     45      -1.1779      1.00000
     46      -1.1554      1.00000
     47      -1.1368      1.00000
     48      -1.1231      1.00000
     49      -0.9307      1.00000
     50      -0.8103      1.00000
     51      -0.5770      1.00000
     52      -0.5109      1.00000
     53      -0.3484      1.00000
     54      -0.1320      1.00000
     55      -0.1091      1.00000
     56      -0.0376      1.00000
     57       0.0233      1.00000
     58       0.0292      1.00000
     59       0.1055      0.99994
     60       0.1439      0.99698
     61       0.3678      0.00017
     62       0.3738      0.00009
     63       0.3840      0.00003
     64       0.4588      0.00000
     65       0.4604      0.00000
     66       0.5576      0.00000
     67       0.6059      0.00000
     68       0.6452      0.00000
     69       0.6509      0.00000
     70       0.6593      0.00000
     71       1.1781      0.00000
     72       1.2481      0.00000
     73       1.3718      0.00000
     74       1.6707      0.00000
     75       2.7817      0.00000
     76       2.9310      0.00000
     77       2.9900      0.00000
     78       3.0043      0.00000
     79       3.0112      0.00000
     80       3.0660      0.00000
     81       4.5502      0.00000
     82       5.4719      0.00000
     83       5.8640      0.00000
     84       6.0047      0.00000
     85       6.0857      0.00000
     86       6.2010      0.00000
     87       6.2706      0.00000
     88       6.3300      0.00000
     89       6.5415      0.00000
     90       6.6425      0.00000
     91       7.0471      0.00000
     92       7.1128      0.00000
     93       7.8717      0.00000
     94       8.0088      0.00000
     95       8.7306      0.00000
     96       9.3727      0.00000
     97       9.6836      0.00000
     98       9.9869      0.00000
     99      10.1144      0.00000
    100      10.5324      0.00000
    101      10.8138      0.00000
    102      10.9254      0.00000
    103      11.0439      0.00000
    104      11.2645      0.00000
    105      11.3187      0.00000
    106      11.3246      0.00000
    107      11.4054      0.00000
    108      11.7100      0.00000
    109      11.8191      0.00000
    110      11.9891      0.00000
    111      12.1862      0.00000
    112      12.2506      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9766      1.00000
      2     -16.2422      1.00000
      3      -8.2158      1.00000
      4      -7.1664      1.00000
      5      -7.1136      1.00000
      6      -6.2133      1.00000
      7      -5.8924      1.00000
      8      -5.7849      1.00000
      9      -5.6373      1.00000
     10      -5.4774      1.00000
     11      -5.3910      1.00000
     12      -5.2852      1.00000
     13      -5.2566      1.00000
     14      -5.1074      1.00000
     15      -5.0549      1.00000
     16      -4.7669      1.00000
     17      -4.7303      1.00000
     18      -4.5511      1.00000
     19      -4.4945      1.00000
     20      -4.4063      1.00000
     21      -4.3735      1.00000
     22      -4.0730      1.00000
     23      -3.9991      1.00000
     24      -3.9441      1.00000
     25      -3.9177      1.00000
     26      -3.8337      1.00000
     27      -3.7781      1.00000
     28      -3.5629      1.00000
     29      -3.4760      1.00000
     30      -3.3821      1.00000
     31      -3.2307      1.00000
     32      -3.1566      1.00000
     33      -3.1412      1.00000
     34      -3.0660      1.00000
     35      -2.9924      1.00000
     36      -2.8983      1.00000
     37      -2.8369      1.00000
     38      -2.8137      1.00000
     39      -2.7404      1.00000
     40      -2.7077      1.00000
     41      -2.6892      1.00000
     42      -2.5644      1.00000
     43      -2.4313      1.00000
     44      -2.3671      1.00000
     45      -2.2816      1.00000
     46      -2.0163      1.00000
     47      -1.8935      1.00000
     48      -1.8674      1.00000
     49      -1.8423      1.00000
     50      -1.6531      1.00000
     51      -1.6356      1.00000
     52      -1.5398      1.00000
     53      -1.4987      1.00000
     54      -1.4213      1.00000
     55      -1.3564      1.00000
     56      -1.2499      1.00000
     57      -1.2333      1.00000
     58      -1.0881      1.00000
     59      -0.9139      1.00000
     60      -0.7885      1.00000
     61      -0.6731      1.00000
     62      -0.6115      1.00000
     63      -0.5160      1.00000
     64      -0.3706      1.00000
     65      -0.2487      1.00000
     66       0.0127      1.00000
     67       0.0499      1.00000
     68       0.2056      0.84191
     69       0.3404      0.00245
     70       0.3791      0.00005
     71       0.7205      0.00000
     72       1.6770      0.00000
     73       2.2340      0.00000
     74       2.3195      0.00000
     75       2.3469      0.00000
     76       3.0860      0.00000
     77       3.1854      0.00000
     78       4.4889      0.00000
     79       4.8378      0.00000
     80       5.0165      0.00000
     81       5.0574      0.00000
     82       5.7914      0.00000
     83       6.2818      0.00000
     84       7.0586      0.00000
     85       7.4287      0.00000
     86       7.5950      0.00000
     87       7.6574      0.00000
     88       7.6596      0.00000
     89       7.7382      0.00000
     90       8.1419      0.00000
     91       8.1936      0.00000
     92       8.2304      0.00000
     93       8.3836      0.00000
     94       8.9095      0.00000
     95       9.1065      0.00000
     96       9.5979      0.00000
     97       9.6753      0.00000
     98       9.7130      0.00000
     99       9.8004      0.00000
    100      10.0158      0.00000
    101      10.1286      0.00000
    102      10.1958      0.00000
    103      10.5652      0.00000
    104      10.7832      0.00000
    105      10.9798      0.00000
    106      11.2061      0.00000
    107      11.6384      0.00000
    108      11.6863      0.00000
    109      11.9291      0.00000
    110      12.2694      0.00000
    111      12.5022      0.00000
    112      12.6423      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9759      1.00000
      2     -16.2484      1.00000
      3      -8.1938      1.00000
      4      -7.1537      1.00000
      5      -7.1117      1.00000
      6      -6.1644      1.00000
      7      -5.8949      1.00000
      8      -5.8381      1.00000
      9      -5.5494      1.00000
     10      -5.4514      1.00000
     11      -5.3778      1.00000
     12      -5.2910      1.00000
     13      -5.2792      1.00000
     14      -5.1214      1.00000
     15      -5.0732      1.00000
     16      -4.7635      1.00000
     17      -4.7255      1.00000
     18      -4.5396      1.00000
     19      -4.4924      1.00000
     20      -4.4112      1.00000
     21      -4.3828      1.00000
     22      -4.1015      1.00000
     23      -3.9841      1.00000
     24      -3.9465      1.00000
     25      -3.9164      1.00000
     26      -3.8773      1.00000
     27      -3.7766      1.00000
     28      -3.6111      1.00000
     29      -3.4819      1.00000
     30      -3.3958      1.00000
     31      -3.2605      1.00000
     32      -3.1831      1.00000
     33      -3.1485      1.00000
     34      -3.0892      1.00000
     35      -2.9997      1.00000
     36      -2.8404      1.00000
     37      -2.8132      1.00000
     38      -2.7644      1.00000
     39      -2.7403      1.00000
     40      -2.7205      1.00000
     41      -2.6915      1.00000
     42      -2.5567      1.00000
     43      -2.4602      1.00000
     44      -2.3590      1.00000
     45      -2.2641      1.00000
     46      -1.9238      1.00000
     47      -1.8790      1.00000
     48      -1.8533      1.00000
     49      -1.7928      1.00000
     50      -1.7324      1.00000
     51      -1.6006      1.00000
     52      -1.5467      1.00000
     53      -1.4891      1.00000
     54      -1.4265      1.00000
     55      -1.4089      1.00000
     56      -1.3431      1.00000
     57      -1.2368      1.00000
     58      -1.0958      1.00000
     59      -1.0544      1.00000
     60      -0.6620      1.00000
     61      -0.6220      1.00000
     62      -0.6041      1.00000
     63      -0.5529      1.00000
     64      -0.4106      1.00000
     65      -0.2292      1.00000
     66      -0.0077      1.00000
     67       0.0678      1.00000
     68       0.1791      0.95989
     69       0.3133      0.02048
     70       0.3941      0.00001
     71       0.7036      0.00000
     72       1.7091      0.00000
     73       2.2743      0.00000
     74       2.3366      0.00000
     75       2.3543      0.00000
     76       3.1363      0.00000
     77       3.1747      0.00000
     78       4.2841      0.00000
     79       4.7902      0.00000
     80       4.9519      0.00000
     81       5.1149      0.00000
     82       5.8229      0.00000
     83       6.4055      0.00000
     84       6.8687      0.00000
     85       7.4439      0.00000
     86       7.6039      0.00000
     87       7.6874      0.00000
     88       7.7216      0.00000
     89       7.7347      0.00000
     90       8.0397      0.00000
     91       8.1616      0.00000
     92       8.2273      0.00000
     93       8.5122      0.00000
     94       8.8473      0.00000
     95       9.1974      0.00000
     96       9.5660      0.00000
     97       9.6668      0.00000
     98       9.6924      0.00000
     99       9.7881      0.00000
    100      10.0040      0.00000
    101      10.1053      0.00000
    102      10.3478      0.00000
    103      10.5543      0.00000
    104      10.7967      0.00000
    105      11.0386      0.00000
    106      11.3365      0.00000
    107      11.5328      0.00000
    108      11.8022      0.00000
    109      11.9503      0.00000
    110      12.3055      0.00000
    111      12.5982      0.00000
    112      12.6771      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9763      1.00000
      2     -16.2448      1.00000
      3      -8.2091      1.00000
      4      -7.1479      1.00000
      5      -7.1189      1.00000
      6      -6.1762      1.00000
      7      -5.8805      1.00000
      8      -5.8395      1.00000
      9      -5.6120      1.00000
     10      -5.4534      1.00000
     11      -5.3690      1.00000
     12      -5.2800      1.00000
     13      -5.2561      1.00000
     14      -5.0960      1.00000
     15      -5.0598      1.00000
     16      -4.7654      1.00000
     17      -4.7275      1.00000
     18      -4.5562      1.00000
     19      -4.5050      1.00000
     20      -4.4172      1.00000
     21      -4.3751      1.00000
     22      -4.0678      1.00000
     23      -4.0040      1.00000
     24      -3.9387      1.00000
     25      -3.9265      1.00000
     26      -3.8601      1.00000
     27      -3.7905      1.00000
     28      -3.5831      1.00000
     29      -3.4882      1.00000
     30      -3.3812      1.00000
     31      -3.2551      1.00000
     32      -3.1754      1.00000
     33      -3.1421      1.00000
     34      -3.0789      1.00000
     35      -2.9930      1.00000
     36      -2.8390      1.00000
     37      -2.8252      1.00000
     38      -2.8091      1.00000
     39      -2.7404      1.00000
     40      -2.7235      1.00000
     41      -2.6992      1.00000
     42      -2.5570      1.00000
     43      -2.4495      1.00000
     44      -2.3660      1.00000
     45      -2.2670      1.00000
     46      -2.0038      1.00000
     47      -1.8903      1.00000
     48      -1.8580      1.00000
     49      -1.8147      1.00000
     50      -1.6482      1.00000
     51      -1.5934      1.00000
     52      -1.5329      1.00000
     53      -1.5207      1.00000
     54      -1.4225      1.00000
     55      -1.3666      1.00000
     56      -1.3605      1.00000
     57      -1.2308      1.00000
     58      -1.0964      1.00000
     59      -1.0342      1.00000
     60      -0.6928      1.00000
     61      -0.6376      1.00000
     62      -0.5873      1.00000
     63      -0.5360      1.00000
     64      -0.3723      1.00000
     65      -0.2721      1.00000
     66       0.0091      1.00000
     67       0.0702      1.00000
     68       0.1900      0.92532
     69       0.3277      0.00712
     70       0.3928      0.00001
     71       0.6786      0.00000
     72       1.7503      0.00000
     73       2.2186      0.00000
     74       2.3188      0.00000
     75       2.3527      0.00000
     76       3.1147      0.00000
     77       3.1881      0.00000
     78       4.4260      0.00000
     79       4.7055      0.00000
     80       4.9550      0.00000
     81       5.1449      0.00000
     82       5.6897      0.00000
     83       6.3665      0.00000
     84       6.9756      0.00000
     85       7.5025      0.00000
     86       7.5524      0.00000
     87       7.6417      0.00000
     88       7.6900      0.00000
     89       7.7632      0.00000
     90       8.1127      0.00000
     91       8.1880      0.00000
     92       8.2184      0.00000
     93       8.5582      0.00000
     94       8.9537      0.00000
     95       9.1634      0.00000
     96       9.5269      0.00000
     97       9.6696      0.00000
     98       9.8195      0.00000
     99       9.8493      0.00000
    100      10.0212      0.00000
    101      10.0740      0.00000
    102      10.3753      0.00000
    103      10.5379      0.00000
    104      10.8344      0.00000
    105      11.1328      0.00000
    106      11.3444      0.00000
    107      11.5748      0.00000
    108      11.6690      0.00000
    109      11.7590      0.00000
    110      12.2626      0.00000
    111      12.5453      0.00000
    112      12.6470      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.188  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.077  -0.072  -0.202  -0.003  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.489   0.112  -0.027   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.020   0.018  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.681  -0.051   0.049   0.020   0.002   2.632   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.050  -2.938  -0.071   0.018  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.609   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.025   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.004   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.076         0.029
    CHARGE:  cpu time      0.4398: real time      0.4399
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      1.9489: real time      1.9510
    STRESS:  cpu time      3.1913: real time      3.1919
    FORCOR:  cpu time      0.0443: real time      0.0443
    FORHAR:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0920: real time      0.0920
    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   289.56963   289.56963   289.56963
  Ewald   35309.09954 35301.84625-42090.12162   128.98400   103.46976   100.95138
  Hartree 37499.78068 37517.43047-36580.15069    77.14200    53.52834    48.06913
  E(xc)    -592.07290  -592.21377  -598.17098     0.18023     0.20843     0.21903
  Local  -75127.15682-75145.01826 76226.12934  -192.49571  -145.32350  -136.17929
  n-local    -3.41361    -2.07964    -3.84196     3.94702     1.37160     1.35407
  augment   629.34567   629.14048   672.96737    -2.50409    -1.16020    -1.53643
  Kinetic  1975.41993  1981.65933  2093.56599   -15.59238   -11.99364   -12.95068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42788   -19.66552     9.94708    -0.33891     0.10079    -0.07279
  in kB     -56.97573   -57.67264    29.17158    -0.99393     0.29560    -0.21348
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.355E-01 0.192E+04   -.140E+00 -.458E-01 -.192E+04   0.935E-02 0.534E-02 -.120E+01   -.221E-04 0.535E-05 -.128E-02
   -.671E-01 0.820E-01 0.192E+04   0.139E+00 -.874E-01 -.192E+04   -.567E-01 0.403E-02 -.110E+01   0.215E-04 0.626E-04 -.132E-02
   0.765E-01 -.108E+00 0.192E+04   -.373E-01 0.148E+00 -.192E+04   -.180E-01 -.320E-01 -.127E+01   0.508E-04 -.221E-04 -.137E-02
   -.667E-02 0.578E-02 0.192E+04   0.344E-01 -.142E-01 -.192E+04   -.387E-01 0.922E-03 -.207E+01   -.510E-04 -.465E-04 -.136E-02
   0.503E+00 0.245E+01 0.216E+03   -.511E+00 -.275E+01 -.215E+03   0.213E-01 0.265E+00 0.101E+01   0.300E-04 0.436E-05 -.253E-02
   0.474E+00 -.929E+00 0.216E+03   -.427E+00 0.904E+00 -.216E+03   -.598E-01 0.499E-01 0.105E+01   -.295E-04 0.779E-04 -.259E-02
   -.258E+01 -.685E+00 0.214E+03   0.288E+01 0.899E+00 -.214E+03   -.259E+00 -.244E+00 0.100E+01   0.435E-04 -.929E-04 -.265E-02
   0.340E+01 -.694E+00 0.216E+03   -.361E+01 0.829E+00 -.215E+03   0.152E+00 -.111E+00 0.999E+00   -.445E-04 -.571E-04 -.267E-02
   0.156E+02 0.126E+02 -.133E+04   -.156E+02 -.125E+02 0.134E+04   -.289E-01 -.577E-01 -.109E+01   -.259E-04 0.839E-03 -.976E-03
   -.133E+02 0.443E+01 -.145E+04   0.132E+02 -.451E+01 0.145E+04   0.731E-01 0.866E-01 0.357E+00   -.753E-04 0.435E-03 -.120E-02
   -.784E+01 -.175E+02 -.145E+04   0.778E+01 0.177E+02 0.145E+04   0.621E-01 -.171E+00 0.116E+01   -.141E-03 0.213E-03 -.129E-02
   0.575E+01 -.635E+00 -.146E+04   -.571E+01 0.642E+00 0.146E+04   -.391E-01 -.204E-02 0.771E+00   0.388E-04 0.258E-03 -.132E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.660E+01   -.104E-03 -.647E-04 0.446E-03
   -.710E+02 -.162E+03 -.135E+04   0.535E+02 0.204E+03 0.136E+04   0.175E+02 -.414E+02 -.155E+02   -.772E-04 -.115E-03 0.574E-03
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.327E+01 -.304E+00   0.326E-04 -.199E-04 0.116E-03
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.991E+01 0.228E+02   -.426E-13 -.391E-13 0.148E-11   0.335E+02 -.991E+01 -.228E+02   -.353E-03 0.148E-02 -.194E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004964     -0.004992     -1.022913
      4.15779      0.80017      8.00000         0.015136     -0.001307     -0.937755
      2.77186      3.20067      8.00000         0.021302      0.007863     -1.058702
      5.54372      3.20067      8.00000        -0.011038     -0.007588     -1.480760
      5.54372      1.60033     10.26321         0.013341     -0.040434      1.196790
      2.77186      1.60033     10.26321        -0.012794      0.024595      1.008052
      6.92965      4.00083     10.26321         0.043195     -0.029803      1.179990
      4.15779      4.00083     10.26321        -0.058259      0.024562      1.116501
      8.26856      4.80321     12.75436        -0.000686      0.003538     -0.000674
      5.49941      4.79722     12.66133        -0.000689      0.004836      0.000309
      6.88112      2.39870     12.67693         0.000403      0.004049      0.000254
      4.11387      2.40114     12.66534         0.001394      0.004563      0.000137
      8.24641      4.70927     14.77654        -0.003007      0.005487     -0.000524
      0.71641      0.91825     15.39406        -0.002215      0.003636      0.001498
      1.61290      0.50512     15.42126        -0.001119      0.000994     -0.002203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000761     -0.000016     -0.000499


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73817556 eV

  energy  without entropy=      -84.71406625  energy(sigma->0) =      -84.72612090
 d Force = 0.4729473E-04[ 0.449E-04, 0.497E-04]  d Energy = 0.4715589E-04 0.139E-06
 d Force = 0.1909364E+01[ 0.191E+01, 0.191E+01]  d Ewald  = 0.1909364E+01 0.773E-07
 


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


    POTLOK:  cpu time      2.3288: real time      2.3292


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.139E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 142.8875
 eigenvalue spectrum of G is145.1007145.1007138.4610


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2822: real time      0.2824
    FEWALD:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2907: real time      0.2907
     LOOP+:  cpu time     53.6322: real time     53.6640


--------------------------------------- Ionic step       29  -------------------------------------------




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


    POTLOK:  cpu time      0.0901: real time      0.0902
    SETDIJ:  cpu time      2.1949: real time      2.1963
     EDDAV:  cpu time      1.3488: real time      1.3507
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3015: real time      0.3015
    MIXING:  cpu time      0.0665: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time      4.0024: real time      4.0059

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2286339E-05  (-0.3030371E-03)
 number of electron     133.0000012 magnetization       1.1226661
 augmentation part       38.4829393 magnetization       0.5795270

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010535 electrons x Angstroem
 Tr[quadrupol]      -643.598400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92485E-03    rms(broyden)= 0.92071E-03
  rms(prec ) = 0.94543E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81229482
  Ewald energy   TEWEN  =     28520.44644119
  -Hartree energ DENC   =    -38436.65545053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70636297
  PAW double counting   =     11454.25387571   -11149.72641575
  entropy T*S    EENTRO =        -0.02410865
  eigenvalues    EBANDS =      -484.12713687
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73817775 eV

  energy without entropy =      -84.71406910  energy(sigma->0) =      -84.72612343


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0878
    SETDIJ:  cpu time      2.2359: real time      2.2383
     EDDAV:  cpu time      1.3224: real time      1.3235
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2738: real time      0.2742
    MIXING:  cpu time      0.0669: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      3.9872: real time      3.9914

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.3361827E-05  (-0.3926321E-05)
 number of electron     133.0000012 magnetization       1.1226923
 augmentation part       38.4829696 magnetization       0.5795421

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010526 electrons x Angstroem
 Tr[quadrupol]      -643.598507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59641E-03    rms(broyden)= 0.59584E-03
  rms(prec ) = 0.62463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8919
  0.8919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81209168
  Ewald energy   TEWEN  =     28520.44644119
  -Hartree energ DENC   =    -38436.65791617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70640232
  PAW double counting   =     11454.24555643   -11149.71807158
  entropy T*S    EENTRO =        -0.02410896
  eigenvalues    EBANDS =      -484.12453537
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818111 eV

  energy without entropy =      -84.71407215  energy(sigma->0) =      -84.72612663


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.0996
    SETDIJ:  cpu time      2.1794: real time      2.1799
     EDDAV:  cpu time      1.3010: real time      1.3021
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2792: real time      0.2792
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      3.9279: real time      3.9298

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1237931E-06  (-0.1493398E-06)
 number of electron     133.0000012 magnetization       1.1227060
 augmentation part       38.4829146 magnetization       0.5795963

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010611 electrons x Angstroem
 Tr[quadrupol]      -643.598759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43251E-03    rms(broyden)= 0.43246E-03
  rms(prec ) = 0.50060E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9037
  1.2123  0.5951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81404140
  Ewald energy   TEWEN  =     28520.44644119
  -Hartree energ DENC   =    -38436.66277764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70639912
  PAW double counting   =     11454.24691476   -11149.71933493
  entropy T*S    EENTRO =        -0.02411115
  eigenvalues    EBANDS =      -484.12171310
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818099 eV

  energy without entropy =      -84.71406984  energy(sigma->0) =      -84.72612541


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.1555: real time      2.1559
     EDDAV:  cpu time      1.2441: real time      1.2445
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2720: real time      0.2721
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      3.8402: real time      3.8412

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5730617E-06  (-0.3797983E-06)
 number of electron     133.0000012 magnetization       1.1227287
 augmentation part       38.4829342 magnetization       0.5795473

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010402 electrons x Angstroem
 Tr[quadrupol]      -643.598643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59367E-03    rms(broyden)= 0.59361E-03
  rms(prec ) = 0.85784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8899
  1.6776  0.7439  0.2483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80923499
  Ewald energy   TEWEN  =     28520.44644119
  -Hartree energ DENC   =    -38436.66482684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70649572
  PAW double counting   =     11454.24190901   -11149.71435757
  entropy T*S    EENTRO =        -0.02409997
  eigenvalues    EBANDS =      -484.11493746
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818156 eV

  energy without entropy =      -84.71408159  energy(sigma->0) =      -84.72613158


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.0999
    SETDIJ:  cpu time      2.1684: real time      2.1690
     EDDAV:  cpu time      1.2852: real time      1.2855
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2682: real time      0.2683
    MIXING:  cpu time      0.0690: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time      3.8914: real time      3.8925

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3257956E-06  (-0.3892136E-06)
 number of electron     133.0000012 magnetization       1.1227587
 augmentation part       38.4829612 magnetization       0.5795292

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010620 electrons x Angstroem
 Tr[quadrupol]      -643.598779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40289E-03    rms(broyden)= 0.40286E-03
  rms(prec ) = 0.48244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8987
  2.2257  0.8379  0.3514  0.1797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81424697
  Ewald energy   TEWEN  =     28520.44644119
  -Hartree energ DENC   =    -38436.66296475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70648630
  PAW double counting   =     11454.23741089   -11149.70985367
  entropy T*S    EENTRO =        -0.02411615
  eigenvalues    EBANDS =      -484.12179137
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818124 eV

  energy without entropy =      -84.71406508  energy(sigma->0) =      -84.72612316


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0979: real time      0.0980
    SETDIJ:  cpu time      2.1567: real time      2.1573
     EDDAV:  cpu time      1.0906: real time      1.0909
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2922: real time      0.2922
    MIXING:  cpu time      0.0705: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time      3.7085: real time      3.7095

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1612789E-06  (-0.5067756E-07)
 number of electron     133.0000012 magnetization       1.1227652
 augmentation part       38.4829398 magnetization       0.5796550

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010581 electrons x Angstroem
 Tr[quadrupol]      -643.598980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.243742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10900E-03    rms(broyden)= 0.10899E-03
  rms(prec ) = 0.11684E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8565
  2.3354  0.8076  0.6185  0.3376  0.1834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81335709
  Ewald energy   TEWEN  =     28520.44644119
  -Hartree energ DENC   =    -38436.66852407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70647845
  PAW double counting   =     11454.23935436   -11149.71176490
  entropy T*S    EENTRO =        -0.02410723
  eigenvalues    EBANDS =      -484.11537532
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818107 eV

  energy without entropy =      -84.71407384  energy(sigma->0) =      -84.72612746


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      2.1644: real time      2.1650
     EDDAV:  cpu time      1.0225: real time      1.0228
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2964: real time      3.2974

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.9793439E-07  (-0.5085720E-08)
 number of electron     133.0000012 magnetization       1.1227652
 augmentation part       38.4829398 magnetization       0.5796550

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010583 electrons x Angstroem
 Tr[quadrupol]      -643.599025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.243779 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81339377
  Ewald energy   TEWEN  =     28520.44644119
  -Hartree energ DENC   =    -38436.66938422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70647941
  PAW double counting   =     11454.23879891   -11149.71119400
  entropy T*S    EENTRO =        -0.02411039
  eigenvalues    EBANDS =      -484.11456521
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818117 eV

  energy without entropy =      -84.71407078  energy(sigma->0) =      -84.72612598


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




 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 -73.5490       2 -73.5675       3 -73.5669       4 -73.5792       5 -73.9405
       6 -73.7783       7 -73.9287       8 -73.9430       9 -74.4334      10 -73.4699
      11 -73.5013      12 -73.4430      13 -76.5434      14 -76.9595      15 -39.8245
 
 
 
 E-fermi :   0.2411     XC(G=0):  -5.8484     alpha+bet : -5.8264

 val. band max:        0.2195243676   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2411840410   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216596734
 Fermi energy:         0.2410920645

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9843      1.00000
      2     -16.2509      1.00000
      3      -9.0120      1.00000
      4      -8.1972      1.00000
      5      -7.3770      1.00000
      6      -6.8945      1.00000
      7      -6.4400      1.00000
      8      -6.4006      1.00000
      9      -6.3928      1.00000
     10      -6.2344      1.00000
     11      -6.1715      1.00000
     12      -6.1675      1.00000
     13      -6.0233      1.00000
     14      -5.7640      1.00000
     15      -5.7374      1.00000
     16      -5.7150      1.00000
     17      -5.6693      1.00000
     18      -5.5524      1.00000
     19      -5.5181      1.00000
     20      -5.3628      1.00000
     21      -4.2144      1.00000
     22      -3.9946      1.00000
     23      -3.9627      1.00000
     24      -3.7936      1.00000
     25      -3.7769      1.00000
     26      -3.7441      1.00000
     27      -3.5879      1.00000
     28      -3.4574      1.00000
     29      -3.4555      1.00000
     30      -3.1459      1.00000
     31      -3.1348      1.00000
     32      -3.0279      1.00000
     33      -3.0231      1.00000
     34      -2.9451      1.00000
     35      -2.7246      1.00000
     36      -2.7019      1.00000
     37      -2.6604      1.00000
     38      -2.5096      1.00000
     39      -2.2169      1.00000
     40      -2.0885      1.00000
     41      -1.9816      1.00000
     42      -1.4920      1.00000
     43      -1.3379      1.00000
     44      -1.2488      1.00000
     45      -1.2456      1.00000
     46      -1.2049      1.00000
     47      -1.1981      1.00000
     48      -1.1672      1.00000
     49      -1.0043      1.00000
     50      -0.8495      1.00000
     51      -0.6106      1.00000
     52      -0.5360      1.00000
     53      -0.3867      1.00000
     54      -0.2003      1.00000
     55      -0.1737      1.00000
     56      -0.0895      1.00000
     57      -0.0253      1.00000
     58      -0.0191      1.00000
     59       0.0445      1.00000
     60       0.0784      1.00000
     61       0.2195      0.72908
     62       0.2412      0.49896
     63       0.2510      0.38976
     64       0.4176      0.00000
     65       0.4263      0.00000
     66       0.5061      0.00000
     67       0.5661      0.00000
     68       0.5682      0.00000
     69       0.5708      0.00000
     70       0.6328      0.00000
     71       1.1621      0.00000
     72       1.2417      0.00000
     73       1.3633      0.00000
     74       1.6552      0.00000
     75       2.7457      0.00000
     76       2.8856      0.00000
     77       2.9398      0.00000
     78       2.9711      0.00000
     79       2.9785      0.00000
     80       3.0162      0.00000
     81       4.5425      0.00000
     82       5.4526      0.00000
     83       5.8487      0.00000
     84       5.9829      0.00000
     85       6.0564      0.00000
     86       6.1421      0.00000
     87       6.2336      0.00000
     88       6.3035      0.00000
     89       6.4871      0.00000
     90       6.5937      0.00000
     91       6.9961      0.00000
     92       7.0636      0.00000
     93       7.8339      0.00000
     94       7.9786      0.00000
     95       8.6872      0.00000
     96       9.3582      0.00000
     97       9.6710      0.00000
     98       9.9720      0.00000
     99      10.0956      0.00000
    100      10.5207      0.00000
    101      10.7882      0.00000
    102      10.9059      0.00000
    103      11.0292      0.00000
    104      11.2449      0.00000
    105      11.3077      0.00000
    106      11.3161      0.00000
    107      11.3822      0.00000
    108      11.6918      0.00000
    109      11.8018      0.00000
    110      11.9670      0.00000
    111      12.1614      0.00000
    112      12.2169      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9834      1.00000
      2     -16.2536      1.00000
      3      -8.2211      1.00000
      4      -7.1860      1.00000
      5      -7.1354      1.00000
      6      -6.2240      1.00000
      7      -5.9114      1.00000
      8      -5.8060      1.00000
      9      -5.6617      1.00000
     10      -5.5299      1.00000
     11      -5.4451      1.00000
     12      -5.3297      1.00000
     13      -5.2941      1.00000
     14      -5.1536      1.00000
     15      -5.0985      1.00000
     16      -4.8517      1.00000
     17      -4.8287      1.00000
     18      -4.6093      1.00000
     19      -4.5367      1.00000
     20      -4.4389      1.00000
     21      -4.4107      1.00000
     22      -4.1036      1.00000
     23      -4.0698      1.00000
     24      -4.0075      1.00000
     25      -3.9707      1.00000
     26      -3.8901      1.00000
     27      -3.8414      1.00000
     28      -3.6082      1.00000
     29      -3.5296      1.00000
     30      -3.4116      1.00000
     31      -3.2678      1.00000
     32      -3.2049      1.00000
     33      -3.1676      1.00000
     34      -3.1103      1.00000
     35      -3.0184      1.00000
     36      -2.9382      1.00000
     37      -2.8774      1.00000
     38      -2.8443      1.00000
     39      -2.7775      1.00000
     40      -2.7442      1.00000
     41      -2.7173      1.00000
     42      -2.6121      1.00000
     43      -2.4765      1.00000
     44      -2.4350      1.00000
     45      -2.3602      1.00000
     46      -2.0661      1.00000
     47      -1.9863      1.00000
     48      -1.9738      1.00000
     49      -1.8876      1.00000
     50      -1.6993      1.00000
     51      -1.6693      1.00000
     52      -1.5671      1.00000
     53      -1.5603      1.00000
     54      -1.4566      1.00000
     55      -1.4102      1.00000
     56      -1.2929      1.00000
     57      -1.2732      1.00000
     58      -1.1463      1.00000
     59      -0.9764      1.00000
     60      -0.8365      1.00000
     61      -0.7330      1.00000
     62      -0.6588      1.00000
     63      -0.5986      1.00000
     64      -0.4232      1.00000
     65      -0.3052      1.00000
     66      -0.0406      1.00000
     67      -0.0083      1.00000
     68       0.1347      0.99868
     69       0.2185      0.73828
     70       0.2883      0.09092
     71       0.6731      0.00000
     72       1.6275      0.00000
     73       2.1815      0.00000
     74       2.2467      0.00000
     75       2.2853      0.00000
     76       3.0643      0.00000
     77       3.1493      0.00000
     78       4.4684      0.00000
     79       4.8159      0.00000
     80       4.9818      0.00000
     81       5.0284      0.00000
     82       5.7612      0.00000
     83       6.2707      0.00000
     84       7.0325      0.00000
     85       7.4106      0.00000
     86       7.5591      0.00000
     87       7.6266      0.00000
     88       7.6375      0.00000
     89       7.7031      0.00000
     90       8.1059      0.00000
     91       8.1641      0.00000
     92       8.1815      0.00000
     93       8.3535      0.00000
     94       8.8751      0.00000
     95       9.0832      0.00000
     96       9.5789      0.00000
     97       9.6387      0.00000
     98       9.6812      0.00000
     99       9.7720      0.00000
    100       9.9950      0.00000
    101      10.1011      0.00000
    102      10.1723      0.00000
    103      10.5516      0.00000
    104      10.7605      0.00000
    105      10.9222      0.00000
    106      11.1507      0.00000
    107      11.6207      0.00000
    108      11.6594      0.00000
    109      11.8996      0.00000
    110      12.2388      0.00000
    111      12.4721      0.00000
    112      12.6123      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9827      1.00000
      2     -16.2598      1.00000
      3      -8.1992      1.00000
      4      -7.1725      1.00000
      5      -7.1332      1.00000
      6      -6.1756      1.00000
      7      -5.9152      1.00000
      8      -5.8553      1.00000
      9      -5.5780      1.00000
     10      -5.4932      1.00000
     11      -5.4373      1.00000
     12      -5.3260      1.00000
     13      -5.3241      1.00000
     14      -5.1637      1.00000
     15      -5.1184      1.00000
     16      -4.8503      1.00000
     17      -4.8297      1.00000
     18      -4.5934      1.00000
     19      -4.5381      1.00000
     20      -4.4469      1.00000
     21      -4.4207      1.00000
     22      -4.1275      1.00000
     23      -4.0482      1.00000
     24      -4.0159      1.00000
     25      -3.9611      1.00000
     26      -3.9386      1.00000
     27      -3.8433      1.00000
     28      -3.6542      1.00000
     29      -3.5287      1.00000
     30      -3.4422      1.00000
     31      -3.2852      1.00000
     32      -3.2161      1.00000
     33      -3.1986      1.00000
     34      -3.1416      1.00000
     35      -3.0285      1.00000
     36      -2.8828      1.00000
     37      -2.8485      1.00000
     38      -2.7994      1.00000
     39      -2.7743      1.00000
     40      -2.7509      1.00000
     41      -2.7261      1.00000
     42      -2.5991      1.00000
     43      -2.5027      1.00000
     44      -2.4246      1.00000
     45      -2.3392      1.00000
     46      -2.0063      1.00000
     47      -1.9859      1.00000
     48      -1.9313      1.00000
     49      -1.8241      1.00000
     50      -1.7714      1.00000
     51      -1.6539      1.00000
     52      -1.5693      1.00000
     53      -1.5488      1.00000
     54      -1.4659      1.00000
     55      -1.4430      1.00000
     56      -1.3927      1.00000
     57      -1.2855      1.00000
     58      -1.1510      1.00000
     59      -1.1122      1.00000
     60      -0.7187      1.00000
     61      -0.7056      1.00000
     62      -0.6544      1.00000
     63      -0.6005      1.00000
     64      -0.4669      1.00000
     65      -0.2893      1.00000
     66      -0.0548      1.00000
     67       0.0054      1.00000
     68       0.1122      0.99987
     69       0.1922      0.91682
     70       0.3096      0.02628
     71       0.6443      0.00000
     72       1.6593      0.00000
     73       2.2199      0.00000
     74       2.2679      0.00000
     75       2.2968      0.00000
     76       3.1071      0.00000
     77       3.1473      0.00000
     78       4.2696      0.00000
     79       4.7645      0.00000
     80       4.9161      0.00000
     81       5.0843      0.00000
     82       5.7965      0.00000
     83       6.3917      0.00000
     84       6.8498      0.00000
     85       7.4268      0.00000
     86       7.5868      0.00000
     87       7.6471      0.00000
     88       7.6843      0.00000
     89       7.6940      0.00000
     90       7.9783      0.00000
     91       8.1378      0.00000
     92       8.2045      0.00000
     93       8.4835      0.00000
     94       8.8133      0.00000
     95       9.1667      0.00000
     96       9.5351      0.00000
     97       9.6269      0.00000
     98       9.6720      0.00000
     99       9.7603      0.00000
    100       9.9783      0.00000
    101      10.0806      0.00000
    102      10.3257      0.00000
    103      10.5382      0.00000
    104      10.7755      0.00000
    105      10.9911      0.00000
    106      11.2786      0.00000
    107      11.4965      0.00000
    108      11.7831      0.00000
    109      11.9284      0.00000
    110      12.2752      0.00000
    111      12.5593      0.00000
    112      12.6484      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9831      1.00000
      2     -16.2562      1.00000
      3      -8.2143      1.00000
      4      -7.1680      1.00000
      5      -7.1399      1.00000
      6      -6.1871      1.00000
      7      -5.8965      1.00000
      8      -5.8647      1.00000
      9      -5.6350      1.00000
     10      -5.5076      1.00000
     11      -5.4198      1.00000
     12      -5.3250      1.00000
     13      -5.2923      1.00000
     14      -5.1404      1.00000
     15      -5.1023      1.00000
     16      -4.8510      1.00000
     17      -4.8277      1.00000
     18      -4.6149      1.00000
     19      -4.5458      1.00000
     20      -4.4510      1.00000
     21      -4.4124      1.00000
     22      -4.0973      1.00000
     23      -4.0738      1.00000
     24      -4.0106      1.00000
     25      -3.9670      1.00000
     26      -3.9181      1.00000
     27      -3.8567      1.00000
     28      -3.6239      1.00000
     29      -3.5402      1.00000
     30      -3.4250      1.00000
     31      -3.2836      1.00000
     32      -3.2101      1.00000
     33      -3.1854      1.00000
     34      -3.1314      1.00000
     35      -3.0201      1.00000
     36      -2.8803      1.00000
     37      -2.8594      1.00000
     38      -2.8400      1.00000
     39      -2.7772      1.00000
     40      -2.7582      1.00000
     41      -2.7318      1.00000
     42      -2.6023      1.00000
     43      -2.4930      1.00000
     44      -2.4338      1.00000
     45      -2.3413      1.00000
     46      -2.0572      1.00000
     47      -1.9850      1.00000
     48      -1.9708      1.00000
     49      -1.8482      1.00000
     50      -1.6940      1.00000
     51      -1.6372      1.00000
     52      -1.5846      1.00000
     53      -1.5590      1.00000
     54      -1.4571      1.00000
     55      -1.4208      1.00000
     56      -1.3928      1.00000
     57      -1.2808      1.00000
     58      -1.1534      1.00000
     59      -1.0905      1.00000
     60      -0.7508      1.00000
     61      -0.6988      1.00000
     62      -0.6415      1.00000
     63      -0.5954      1.00000
     64      -0.4336      1.00000
     65      -0.3327      1.00000
     66      -0.0414      1.00000
     67       0.0108      1.00000
     68       0.1228      0.99959
     69       0.2089      0.81870
     70       0.3034      0.03891
     71       0.6260      0.00000
     72       1.6999      0.00000
     73       2.1763      0.00000
     74       2.2388      0.00000
     75       2.2922      0.00000
     76       3.0890      0.00000
     77       3.1572      0.00000
     78       4.4079      0.00000
     79       4.6796      0.00000
     80       4.9259      0.00000
     81       5.1179      0.00000
     82       5.6572      0.00000
     83       6.3502      0.00000
     84       6.9550      0.00000
     85       7.4870      0.00000
     86       7.5345      0.00000
     87       7.6037      0.00000
     88       7.6541      0.00000
     89       7.7168      0.00000
     90       8.0521      0.00000
     91       8.1648      0.00000
     92       8.1946      0.00000
     93       8.5334      0.00000
     94       8.9162      0.00000
     95       9.1310      0.00000
     96       9.5065      0.00000
     97       9.6397      0.00000
     98       9.7743      0.00000
     99       9.8249      0.00000
    100       9.9952      0.00000
    101      10.0520      0.00000
    102      10.3509      0.00000
    103      10.5255      0.00000
    104      10.8123      0.00000
    105      11.0777      0.00000
    106      11.2966      0.00000
    107      11.5422      0.00000
    108      11.6456      0.00000
    109      11.7386      0.00000
    110      12.2321      0.00000
    111      12.5135      0.00000
    112      12.6074      0.00000
 Fermi energy:         0.2410920645

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9774      1.00000
      2     -16.2394      1.00000
      3      -8.9968      1.00000
      4      -8.1912      1.00000
      5      -7.3698      1.00000
      6      -6.8490      1.00000
      7      -6.3725      1.00000
      8      -6.3182      1.00000
      9      -6.3060      1.00000
     10      -6.2037      1.00000
     11      -6.1396      1.00000
     12      -6.1345      1.00000
     13      -6.0017      1.00000
     14      -5.7429      1.00000
     15      -5.7187      1.00000
     16      -5.6831      1.00000
     17      -5.6498      1.00000
     18      -5.4955      1.00000
     19      -5.4627      1.00000
     20      -5.3273      1.00000
     21      -4.1968      1.00000
     22      -3.9718      1.00000
     23      -3.9403      1.00000
     24      -3.7305      1.00000
     25      -3.7157      1.00000
     26      -3.6787      1.00000
     27      -3.5016      1.00000
     28      -3.3399      1.00000
     29      -3.3361      1.00000
     30      -3.0991      1.00000
     31      -3.0832      1.00000
     32      -2.9973      1.00000
     33      -2.9952      1.00000
     34      -2.9036      1.00000
     35      -2.6613      1.00000
     36      -2.6324      1.00000
     37      -2.6079      1.00000
     38      -2.4789      1.00000
     39      -2.1879      1.00000
     40      -2.0635      1.00000
     41      -1.9529      1.00000
     42      -1.4571      1.00000
     43      -1.2612      1.00000
     44      -1.2047      1.00000
     45      -1.1779      1.00000
     46      -1.1553      1.00000
     47      -1.1366      1.00000
     48      -1.1230      1.00000
     49      -0.9305      1.00000
     50      -0.8102      1.00000
     51      -0.5769      1.00000
     52      -0.5108      1.00000
     53      -0.3483      1.00000
     54      -0.1319      1.00000
     55      -0.1090      1.00000
     56      -0.0375      1.00000
     57       0.0234      1.00000
     58       0.0293      1.00000
     59       0.1056      0.99994
     60       0.1440      0.99698
     61       0.3678      0.00017
     62       0.3739      0.00009
     63       0.3841      0.00003
     64       0.4589      0.00000
     65       0.4606      0.00000
     66       0.5576      0.00000
     67       0.6060      0.00000
     68       0.6453      0.00000
     69       0.6510      0.00000
     70       0.6594      0.00000
     71       1.1783      0.00000
     72       1.2482      0.00000
     73       1.3719      0.00000
     74       1.6708      0.00000
     75       2.7818      0.00000
     76       2.9308      0.00000
     77       2.9903      0.00000
     78       3.0045      0.00000
     79       3.0112      0.00000
     80       3.0662      0.00000
     81       4.5495      0.00000
     82       5.4695      0.00000
     83       5.8629      0.00000
     84       6.0039      0.00000
     85       6.0857      0.00000
     86       6.2011      0.00000
     87       6.2695      0.00000
     88       6.3300      0.00000
     89       6.5336      0.00000
     90       6.6422      0.00000
     91       7.0457      0.00000
     92       7.1126      0.00000
     93       7.8693      0.00000
     94       8.0063      0.00000
     95       8.7257      0.00000
     96       9.3719      0.00000
     97       9.6835      0.00000
     98       9.9860      0.00000
     99      10.1142      0.00000
    100      10.5320      0.00000
    101      10.8118      0.00000
    102      10.9245      0.00000
    103      11.0429      0.00000
    104      11.2636      0.00000
    105      11.3183      0.00000
    106      11.3243      0.00000
    107      11.4025      0.00000
    108      11.7074      0.00000
    109      11.8163      0.00000
    110      11.9844      0.00000
    111      12.1830      0.00000
    112      12.2436      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9765      1.00000
      2     -16.2421      1.00000
      3      -8.2156      1.00000
      4      -7.1663      1.00000
      5      -7.1135      1.00000
      6      -6.2133      1.00000
      7      -5.8923      1.00000
      8      -5.7847      1.00000
      9      -5.6371      1.00000
     10      -5.4773      1.00000
     11      -5.3909      1.00000
     12      -5.2851      1.00000
     13      -5.2565      1.00000
     14      -5.1073      1.00000
     15      -5.0548      1.00000
     16      -4.7668      1.00000
     17      -4.7302      1.00000
     18      -4.5510      1.00000
     19      -4.4944      1.00000
     20      -4.4062      1.00000
     21      -4.3733      1.00000
     22      -4.0729      1.00000
     23      -3.9990      1.00000
     24      -3.9440      1.00000
     25      -3.9176      1.00000
     26      -3.8336      1.00000
     27      -3.7779      1.00000
     28      -3.5626      1.00000
     29      -3.4758      1.00000
     30      -3.3820      1.00000
     31      -3.2306      1.00000
     32      -3.1566      1.00000
     33      -3.1410      1.00000
     34      -3.0659      1.00000
     35      -2.9923      1.00000
     36      -2.8982      1.00000
     37      -2.8368      1.00000
     38      -2.8136      1.00000
     39      -2.7403      1.00000
     40      -2.7076      1.00000
     41      -2.6891      1.00000
     42      -2.5642      1.00000
     43      -2.4311      1.00000
     44      -2.3671      1.00000
     45      -2.2815      1.00000
     46      -2.0163      1.00000
     47      -1.8934      1.00000
     48      -1.8672      1.00000
     49      -1.8421      1.00000
     50      -1.6530      1.00000
     51      -1.6355      1.00000
     52      -1.5396      1.00000
     53      -1.4986      1.00000
     54      -1.4212      1.00000
     55      -1.3563      1.00000
     56      -1.2498      1.00000
     57      -1.2332      1.00000
     58      -1.0880      1.00000
     59      -0.9138      1.00000
     60      -0.7884      1.00000
     61      -0.6729      1.00000
     62      -0.6114      1.00000
     63      -0.5159      1.00000
     64      -0.3705      1.00000
     65      -0.2486      1.00000
     66       0.0129      1.00000
     67       0.0501      1.00000
     68       0.2057      0.84145
     69       0.3406      0.00245
     70       0.3792      0.00005
     71       0.7205      0.00000
     72       1.6771      0.00000
     73       2.2341      0.00000
     74       2.3196      0.00000
     75       2.3470      0.00000
     76       3.0861      0.00000
     77       3.1855      0.00000
     78       4.4889      0.00000
     79       4.8378      0.00000
     80       5.0166      0.00000
     81       5.0575      0.00000
     82       5.7913      0.00000
     83       6.2809      0.00000
     84       7.0544      0.00000
     85       7.4274      0.00000
     86       7.5947      0.00000
     87       7.6550      0.00000
     88       7.6583      0.00000
     89       7.7331      0.00000
     90       8.1373      0.00000
     91       8.1932      0.00000
     92       8.2228      0.00000
     93       8.3822      0.00000
     94       8.9080      0.00000
     95       9.1052      0.00000
     96       9.5963      0.00000
     97       9.6699      0.00000
     98       9.7093      0.00000
     99       9.7986      0.00000
    100      10.0135      0.00000
    101      10.1242      0.00000
    102      10.1934      0.00000
    103      10.5645      0.00000
    104      10.7819      0.00000
    105      10.9680      0.00000
    106      11.1956      0.00000
    107      11.6374      0.00000
    108      11.6839      0.00000
    109      11.9253      0.00000
    110      12.2666      0.00000
    111      12.4992      0.00000
    112      12.6389      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9758      1.00000
      2     -16.2483      1.00000
      3      -8.1937      1.00000
      4      -7.1536      1.00000
      5      -7.1116      1.00000
      6      -6.1645      1.00000
      7      -5.8948      1.00000
      8      -5.8380      1.00000
      9      -5.5492      1.00000
     10      -5.4513      1.00000
     11      -5.3777      1.00000
     12      -5.2909      1.00000
     13      -5.2791      1.00000
     14      -5.1212      1.00000
     15      -5.0731      1.00000
     16      -4.7634      1.00000
     17      -4.7254      1.00000
     18      -4.5394      1.00000
     19      -4.4923      1.00000
     20      -4.4111      1.00000
     21      -4.3826      1.00000
     22      -4.1014      1.00000
     23      -3.9839      1.00000
     24      -3.9464      1.00000
     25      -3.9163      1.00000
     26      -3.8772      1.00000
     27      -3.7764      1.00000
     28      -3.6110      1.00000
     29      -3.4817      1.00000
     30      -3.3957      1.00000
     31      -3.2604      1.00000
     32      -3.1830      1.00000
     33      -3.1484      1.00000
     34      -3.0891      1.00000
     35      -2.9996      1.00000
     36      -2.8403      1.00000
     37      -2.8131      1.00000
     38      -2.7642      1.00000
     39      -2.7402      1.00000
     40      -2.7204      1.00000
     41      -2.6914      1.00000
     42      -2.5566      1.00000
     43      -2.4600      1.00000
     44      -2.3589      1.00000
     45      -2.2639      1.00000
     46      -1.9237      1.00000
     47      -1.8789      1.00000
     48      -1.8532      1.00000
     49      -1.7927      1.00000
     50      -1.7323      1.00000
     51      -1.6005      1.00000
     52      -1.5466      1.00000
     53      -1.4889      1.00000
     54      -1.4264      1.00000
     55      -1.4088      1.00000
     56      -1.3430      1.00000
     57      -1.2367      1.00000
     58      -1.0956      1.00000
     59      -1.0544      1.00000
     60      -0.6620      1.00000
     61      -0.6220      1.00000
     62      -0.6040      1.00000
     63      -0.5527      1.00000
     64      -0.4105      1.00000
     65      -0.2291      1.00000
     66      -0.0076      1.00000
     67       0.0679      1.00000
     68       0.1793      0.95981
     69       0.3134      0.02046
     70       0.3941      0.00001
     71       0.7037      0.00000
     72       1.7092      0.00000
     73       2.2743      0.00000
     74       2.3366      0.00000
     75       2.3544      0.00000
     76       3.1364      0.00000
     77       3.1748      0.00000
     78       4.2841      0.00000
     79       4.7903      0.00000
     80       4.9520      0.00000
     81       5.1150      0.00000
     82       5.8228      0.00000
     83       6.4047      0.00000
     84       6.8659      0.00000
     85       7.4429      0.00000
     86       7.6023      0.00000
     87       7.6866      0.00000
     88       7.7199      0.00000
     89       7.7275      0.00000
     90       8.0294      0.00000
     91       8.1615      0.00000
     92       8.2266      0.00000
     93       8.5111      0.00000
     94       8.8456      0.00000
     95       9.1949      0.00000
     96       9.5620      0.00000
     97       9.6618      0.00000
     98       9.6910      0.00000
     99       9.7857      0.00000
    100       9.9998      0.00000
    101      10.1026      0.00000
    102      10.3448      0.00000
    103      10.5519      0.00000
    104      10.7955      0.00000
    105      11.0297      0.00000
    106      11.3267      0.00000
    107      11.5282      0.00000
    108      11.8009      0.00000
    109      11.9481      0.00000
    110      12.3028      0.00000
    111      12.5914      0.00000
    112      12.6737      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9762      1.00000
      2     -16.2447      1.00000
      3      -8.2089      1.00000
      4      -7.1478      1.00000
      5      -7.1188      1.00000
      6      -6.1762      1.00000
      7      -5.8803      1.00000
      8      -5.8394      1.00000
      9      -5.6118      1.00000
     10      -5.4532      1.00000
     11      -5.3688      1.00000
     12      -5.2799      1.00000
     13      -5.2560      1.00000
     14      -5.0958      1.00000
     15      -5.0597      1.00000
     16      -4.7653      1.00000
     17      -4.7274      1.00000
     18      -4.5561      1.00000
     19      -4.5049      1.00000
     20      -4.4171      1.00000
     21      -4.3750      1.00000
     22      -4.0677      1.00000
     23      -4.0038      1.00000
     24      -3.9386      1.00000
     25      -3.9263      1.00000
     26      -3.8600      1.00000
     27      -3.7904      1.00000
     28      -3.5831      1.00000
     29      -3.4882      1.00000
     30      -3.3811      1.00000
     31      -3.2550      1.00000
     32      -3.1753      1.00000
     33      -3.1420      1.00000
     34      -3.0788      1.00000
     35      -2.9930      1.00000
     36      -2.8390      1.00000
     37      -2.8250      1.00000
     38      -2.8090      1.00000
     39      -2.7402      1.00000
     40      -2.7234      1.00000
     41      -2.6991      1.00000
     42      -2.5570      1.00000
     43      -2.4495      1.00000
     44      -2.3658      1.00000
     45      -2.2668      1.00000
     46      -2.0036      1.00000
     47      -1.8902      1.00000
     48      -1.8579      1.00000
     49      -1.8147      1.00000
     50      -1.6482      1.00000
     51      -1.5933      1.00000
     52      -1.5328      1.00000
     53      -1.5205      1.00000
     54      -1.4224      1.00000
     55      -1.3665      1.00000
     56      -1.3604      1.00000
     57      -1.2307      1.00000
     58      -1.0963      1.00000
     59      -1.0341      1.00000
     60      -0.6927      1.00000
     61      -0.6374      1.00000
     62      -0.5871      1.00000
     63      -0.5359      1.00000
     64      -0.3721      1.00000
     65      -0.2720      1.00000
     66       0.0091      1.00000
     67       0.0702      1.00000
     68       0.1900      0.92560
     69       0.3277      0.00714
     70       0.3930      0.00001
     71       0.6788      0.00000
     72       1.7505      0.00000
     73       2.2187      0.00000
     74       2.3189      0.00000
     75       2.3528      0.00000
     76       3.1148      0.00000
     77       3.1882      0.00000
     78       4.4261      0.00000
     79       4.7058      0.00000
     80       4.9552      0.00000
     81       5.1449      0.00000
     82       5.6896      0.00000
     83       6.3655      0.00000
     84       6.9725      0.00000
     85       7.5012      0.00000
     86       7.5510      0.00000
     87       7.6412      0.00000
     88       7.6885      0.00000
     89       7.7559      0.00000
     90       8.1026      0.00000
     91       8.1871      0.00000
     92       8.2181      0.00000
     93       8.5579      0.00000
     94       8.9514      0.00000
     95       9.1597      0.00000
     96       9.5256      0.00000
     97       9.6664      0.00000
     98       9.8127      0.00000
     99       9.8468      0.00000
    100      10.0189      0.00000
    101      10.0707      0.00000
    102      10.3704      0.00000
    103      10.5373      0.00000
    104      10.8329      0.00000
    105      11.1226      0.00000
    106      11.3358      0.00000
    107      11.5705      0.00000
    108      11.6671      0.00000
    109      11.7573      0.00000
    110      12.2598      0.00000
    111      12.5420      0.00000
    112      12.6404      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
 -6.622   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.188  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.077  -0.072  -0.202  -0.003  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.489   0.112  -0.027   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.020   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.681  -0.051   0.049   0.020   0.002   2.632   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.050  -2.938  -0.071   0.017  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.025   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.004   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.098        -0.001
    CHARGE:  cpu time      0.3759: real time      0.3761
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8930: real time      1.8933
    STRESS:  cpu time      3.1816: real time      3.1823
    FORCOR:  cpu time      0.0442: real time      0.0442
    FORHAR:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0866: real time      0.0866
    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   289.56963   289.56963   289.56963
  Ewald   35308.66278 35301.45469-42089.68648   128.96871   103.42883   100.99871
  Hartree 37499.39191 37517.04628-36579.75170    77.13583    53.52014    48.08462
  E(xc)    -592.07294  -592.21351  -598.17085     0.18021     0.20814     0.21928
  Local  -75126.33679-75144.23891 76225.29811  -192.47642  -145.28490  -136.23221
  n-local    -3.41408    -2.08069    -3.84310     3.94697     1.37147     1.35374
  augment   629.34685   629.13971   672.96733    -2.50426    -1.15729    -1.53754
  Kinetic  1975.42429  1981.65733  2093.56293   -15.59017   -11.98490   -12.96039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42834   -19.66549     9.94586    -0.33913     0.10149    -0.07380
  in kB     -56.97708   -57.67256    29.16803    -0.99457     0.29764    -0.21642
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.354E-01 0.192E+04   -.141E+00 -.459E-01 -.192E+04   0.934E-02 0.541E-02 -.120E+01   0.207E-03 0.764E-04 -.521E-03
   -.669E-01 0.818E-01 0.192E+04   0.139E+00 -.875E-01 -.192E+04   -.567E-01 0.410E-02 -.110E+01   -.206E-03 0.196E-03 -.654E-03
   0.765E-01 -.108E+00 0.192E+04   -.373E-01 0.148E+00 -.192E+04   -.180E-01 -.319E-01 -.127E+01   0.104E-03 -.252E-03 -.495E-03
   -.657E-02 0.549E-02 0.192E+04   0.344E-01 -.142E-01 -.192E+04   -.388E-01 0.103E-02 -.207E+01   -.105E-03 -.149E-04 -.794E-03
   0.504E+00 0.245E+01 0.216E+03   -.512E+00 -.275E+01 -.215E+03   0.212E-01 0.265E+00 0.101E+01   -.107E-04 0.253E-04 -.548E-03
   0.474E+00 -.930E+00 0.216E+03   -.427E+00 0.905E+00 -.216E+03   -.598E-01 0.501E-01 0.105E+01   0.699E-05 -.600E-04 -.459E-03
   -.258E+01 -.691E+00 0.214E+03   0.288E+01 0.905E+00 -.214E+03   -.259E+00 -.244E+00 0.100E+01   -.548E-04 0.484E-04 -.464E-03
   0.340E+01 -.699E+00 0.216E+03   -.361E+01 0.834E+00 -.215E+03   0.152E+00 -.110E+00 0.999E+00   0.550E-04 0.337E-04 -.482E-03
   0.156E+02 0.126E+02 -.133E+04   -.156E+02 -.125E+02 0.134E+04   -.293E-01 -.574E-01 -.109E+01   0.173E-03 -.128E-02 -.133E-03
   -.133E+02 0.443E+01 -.145E+04   0.132E+02 -.451E+01 0.145E+04   0.729E-01 0.869E-01 0.357E+00   0.279E-04 -.536E-03 -.151E-03
   -.784E+01 -.175E+02 -.145E+04   0.777E+01 0.177E+02 0.145E+04   0.623E-01 -.171E+00 0.116E+01   0.359E-03 -.904E-03 0.145E-03
   0.574E+01 -.623E+00 -.146E+04   -.570E+01 0.631E+00 0.146E+04   -.389E-01 -.185E-02 0.771E+00   -.353E-04 -.810E-03 -.474E-04
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.659E+01   0.351E-03 0.277E-03 0.566E-03
   -.710E+02 -.162E+03 -.135E+04   0.535E+02 0.204E+03 0.136E+04   0.175E+02 -.414E+02 -.155E+02   0.390E-03 0.656E-03 0.936E-03
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.307E+00   0.697E-05 0.321E-04 0.957E-04
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.992E+01 0.228E+02   0.142E-13 -.107E-13 -.114E-12   0.335E+02 -.991E+01 -.228E+02   0.127E-02 -.251E-02 -.301E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004955     -0.005057     -1.022879
      4.15779      0.80017      8.00000         0.015195     -0.001399     -0.937692
      2.77186      3.20067      8.00000         0.021312      0.007726     -1.058735
      5.54372      3.20067      8.00000        -0.010999     -0.007725     -1.480802
      5.54372      1.60033     10.26321         0.013300     -0.040393      1.197086
      2.77186      1.60033     10.26321        -0.012785      0.024641      1.008060
      6.92965      4.00083     10.26321         0.043181     -0.029702      1.180067
      4.15779      4.00083     10.26321        -0.058254      0.024655      1.116460
      8.26854      4.80357     12.75440        -0.000802      0.003502     -0.000717
      5.49937      4.79754     12.66134        -0.000746      0.005027      0.000353
      6.88107      2.39904     12.67692         0.000503      0.004035      0.000234
      4.11380      2.40146     12.66534         0.001641      0.004611      0.000126
      8.24645      4.70951     14.77658        -0.003130      0.005430     -0.000622
      0.71647      0.91842     15.39419        -0.002327      0.003783      0.001600
      1.61289      0.50516     15.42169        -0.001132      0.000865     -0.002540
 -----------------------------------------------------------------------------------
    total drift:                               -0.000816      0.000558     -0.000356


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73818117 eV

  energy  without entropy=      -84.71407078  energy(sigma->0) =      -84.72612598
 d Force = 0.6537505E-05[ 0.649E-05, 0.659E-05]  d Energy = 0.5612099E-05 0.925E-06
 d Force = 0.3932143E+00[ 0.393E+00, 0.393E+00]  d Ewald  = 0.3932131E+00 0.120E-05
 


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


    POTLOK:  cpu time      2.3311: real time      2.3317


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 156.7953
 eigenvalue spectrum of G is314.4383129.3217129.3217 54.0995


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2813: real time      0.2815
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2907: real time      0.2909
     LOOP+:  cpu time     37.5738: real time     37.5917


--------------------------------------- Ionic step       30  -------------------------------------------




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


    POTLOK:  cpu time      0.0903: real time      0.0904
    SETDIJ:  cpu time      2.1974: real time      2.1980
     EDDAV:  cpu time      1.2713: real time      1.2722
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2709: real time      0.2710
    MIXING:  cpu time      0.0776: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time      3.9082: real time      3.9099

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2019152E-04  (-0.3310178E-02)
 number of electron     133.0000013 magnetization       1.1228139
 augmentation part       38.4829352 magnetization       0.5795705

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010587 electrons x Angstroem
 Tr[quadrupol]      -643.572864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.243873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46694E-02    rms(broyden)= 0.46534E-02
  rms(prec ) = 0.47351E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81348843
  Ewald energy   TEWEN  =     28520.85797128
  -Hartree energ DENC   =    -38437.08751673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70753440
  PAW double counting   =     11454.23857724   -11149.71097089
  entropy T*S    EENTRO =        -0.02411046
  eigenvalues    EBANDS =      -484.10909352
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73816088 eV

  energy without entropy =      -84.71405042  energy(sigma->0) =      -84.72610565


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1087
    SETDIJ:  cpu time      2.2060: real time      2.2065
     EDDAV:  cpu time      1.3158: real time      1.3161
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2717: real time      0.2718
    MIXING:  cpu time      0.0676: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9703: real time      3.9713

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4726533E-04  (-0.5582545E-04)
 number of electron     133.0000013 magnetization       1.1228322
 augmentation part       38.4828908 magnetization       0.5796746

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010553 electrons x Angstroem
 Tr[quadrupol]      -643.572481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.243093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20433E-02    rms(broyden)= 0.20416E-02
  rms(prec ) = 0.20934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2093
  1.2093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81270766
  Ewald energy   TEWEN  =     28520.85797128
  -Hartree energ DENC   =    -38437.07025675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70698537
  PAW double counting   =     11454.27248724   -11149.74505792
  entropy T*S    EENTRO =        -0.02410708
  eigenvalues    EBANDS =      -484.12489730
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73820815 eV

  energy without entropy =      -84.71410106  energy(sigma->0) =      -84.72615461


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      2.2024: real time      2.2028
     EDDAV:  cpu time      1.3680: real time      1.3684
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2819: real time      0.2821
    MIXING:  cpu time      0.0686: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time      4.0208: real time      4.0219

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1004548E-05  (-0.9116641E-06)
 number of electron     133.0000013 magnetization       1.1229277
 augmentation part       38.4829672 magnetization       0.5794574

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010487 electrons x Angstroem
 Tr[quadrupol]      -643.571541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.241570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12656E-02    rms(broyden)= 0.12655E-02
  rms(prec ) = 0.13165E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0956
  1.5008  0.6903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81118571
  Ewald energy   TEWEN  =     28520.85797128
  -Hartree energ DENC   =    -38437.05024633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70708594
  PAW double counting   =     11454.25244440   -11149.72511251
  entropy T*S    EENTRO =        -0.02412130
  eigenvalues    EBANDS =      -484.14337569
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73820915 eV

  energy without entropy =      -84.71408785  energy(sigma->0) =      -84.72614850


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.2029: real time      2.2035
     EDDAV:  cpu time      1.3213: real time      1.3217
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2839: real time      0.2840
    MIXING:  cpu time      0.0694: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time      3.9785: real time      3.9797

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.4736357E-06  (-0.8038878E-06)
 number of electron     133.0000013 magnetization       1.1229108
 augmentation part       38.4828418 magnetization       0.5802003

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010524 electrons x Angstroem
 Tr[quadrupol]      -643.571671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14665E-02    rms(broyden)= 0.14665E-02
  rms(prec ) = 0.15608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1807
  2.2587  0.9640  0.3192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81203399
  Ewald energy   TEWEN  =     28520.85797128
  -Hartree energ DENC   =    -38437.05155330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70683870
  PAW double counting   =     11454.26847213   -11149.74099240
  entropy T*S    EENTRO =        -0.02408495
  eigenvalues    EBANDS =      -484.14285443
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73820963 eV

  energy without entropy =      -84.71412468  energy(sigma->0) =      -84.72616715


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.2059: real time      2.2067
     EDDAV:  cpu time      1.3386: real time      1.3389
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2958: real time      0.2959
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      4.0115: real time      4.0128

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2357556E-06  (-0.3987236E-06)
 number of electron     133.0000013 magnetization       1.1229352
 augmentation part       38.4828924 magnetization       0.5795519

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010389 electrons x Angstroem
 Tr[quadrupol]      -643.570936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47082E-03    rms(broyden)= 0.47080E-03
  rms(prec ) = 0.54855E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0380
  2.4004  0.9828  0.4502  0.3186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80892818
  Ewald energy   TEWEN  =     28520.85797128
  -Hartree energ DENC   =    -38437.03546097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70677311
  PAW double counting   =     11454.26176521   -11149.73426972
  entropy T*S    EENTRO =        -0.02411768
  eigenvalues    EBANDS =      -484.15575863
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73820986 eV

  energy without entropy =      -84.71409218  energy(sigma->0) =      -84.72615102


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.1995: real time      2.2001
     EDDAV:  cpu time      1.2241: real time      1.2244
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2705: real time      0.2706
    MIXING:  cpu time      0.0714: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time      3.8759: real time      3.8769

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2607776E-06  (-0.1703028E-06)
 number of electron     133.0000013 magnetization       1.1229450
 augmentation part       38.4829035 magnetization       0.5797017

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010497 electrons x Angstroem
 Tr[quadrupol]      -643.570834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.241787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26400E-03    rms(broyden)= 0.26398E-03
  rms(prec ) = 0.37114E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9065
  2.4205  0.9807  0.5455  0.3101  0.2755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81140265
  Ewald energy   TEWEN  =     28520.85797128
  -Hartree energ DENC   =    -38437.03074947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70675471
  PAW double counting   =     11454.26080228   -11149.73330680
  entropy T*S    EENTRO =        -0.02411451
  eigenvalues    EBANDS =      -484.16292910
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73820960 eV

  energy without entropy =      -84.71409509  energy(sigma->0) =      -84.72615235


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.2053: real time      2.2057
     EDDAV:  cpu time      1.0311: real time      1.0313
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3374: real time      3.3382

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.5136098E-07  (-0.7435941E-07)
 number of electron     133.0000013 magnetization       1.1229450
 augmentation part       38.4829035 magnetization       0.5797017

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010392 electrons x Angstroem
 Tr[quadrupol]      -643.570703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239369 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80898443
  Ewald energy   TEWEN  =     28520.85797128
  -Hartree energ DENC   =    -38437.03004587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70677114
  PAW double counting   =     11454.26015352   -11149.73266742
  entropy T*S    EENTRO =        -0.02410704
  eigenvalues    EBANDS =      -484.16122895
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73820955 eV

  energy without entropy =      -84.71410251  energy(sigma->0) =      -84.72615603


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




 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 -73.5495       2 -73.5680       3 -73.5674       4 -73.5797       5 -73.9408
       6 -73.7788       7 -73.9290       8 -73.9433       9 -74.4338      10 -73.4702
      11 -73.5016      12 -73.4434      13 -76.5435      14 -76.9592      15 -39.8241
 
 
 
 E-fermi :   0.2407     XC(G=0):  -5.8447     alpha+bet : -5.8264

 val. band max:        0.2191550154   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2408048909   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216498756
 Fermi energy:         0.2406961844

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9841      1.00000
      2     -16.2506      1.00000
      3      -9.0124      1.00000
      4      -8.1975      1.00000
      5      -7.3773      1.00000
      6      -6.8949      1.00000
      7      -6.4402      1.00000
      8      -6.4010      1.00000
      9      -6.3932      1.00000
     10      -6.2343      1.00000
     11      -6.1719      1.00000
     12      -6.1679      1.00000
     13      -6.0229      1.00000
     14      -5.7643      1.00000
     15      -5.7378      1.00000
     16      -5.7156      1.00000
     17      -5.6697      1.00000
     18      -5.5528      1.00000
     19      -5.5183      1.00000
     20      -5.3634      1.00000
     21      -4.2147      1.00000
     22      -3.9949      1.00000
     23      -3.9631      1.00000
     24      -3.7938      1.00000
     25      -3.7773      1.00000
     26      -3.7447      1.00000
     27      -3.5882      1.00000
     28      -3.4578      1.00000
     29      -3.4559      1.00000
     30      -3.1463      1.00000
     31      -3.1353      1.00000
     32      -3.0283      1.00000
     33      -3.0235      1.00000
     34      -2.9455      1.00000
     35      -2.7250      1.00000
     36      -2.7023      1.00000
     37      -2.6608      1.00000
     38      -2.5100      1.00000
     39      -2.2175      1.00000
     40      -2.0889      1.00000
     41      -1.9816      1.00000
     42      -1.4922      1.00000
     43      -1.3382      1.00000
     44      -1.2491      1.00000
     45      -1.2460      1.00000
     46      -1.2054      1.00000
     47      -1.1987      1.00000
     48      -1.1676      1.00000
     49      -1.0044      1.00000
     50      -0.8498      1.00000
     51      -0.6111      1.00000
     52      -0.5364      1.00000
     53      -0.3872      1.00000
     54      -0.2007      1.00000
     55      -0.1741      1.00000
     56      -0.0898      1.00000
     57      -0.0255      1.00000
     58      -0.0195      1.00000
     59       0.0442      1.00000
     60       0.0779      1.00000
     61       0.2192      0.72883
     62       0.2408      0.49877
     63       0.2506      0.38986
     64       0.4172      0.00000
     65       0.4260      0.00000
     66       0.5058      0.00000
     67       0.5656      0.00000
     68       0.5677      0.00000
     69       0.5703      0.00000
     70       0.6324      0.00000
     71       1.1615      0.00000
     72       1.2414      0.00000
     73       1.3628      0.00000
     74       1.6547      0.00000
     75       2.7457      0.00000
     76       2.8849      0.00000
     77       2.9395      0.00000
     78       2.9707      0.00000
     79       2.9781      0.00000
     80       3.0157      0.00000
     81       4.5450      0.00000
     82       5.4554      0.00000
     83       5.8449      0.00000
     84       5.9848      0.00000
     85       6.0558      0.00000
     86       6.1417      0.00000
     87       6.2350      0.00000
     88       6.3032      0.00000
     89       6.4921      0.00000
     90       6.5937      0.00000
     91       6.9955      0.00000
     92       7.0627      0.00000
     93       7.8311      0.00000
     94       7.9782      0.00000
     95       8.6919      0.00000
     96       9.3593      0.00000
     97       9.6700      0.00000
     98       9.9746      0.00000
     99      10.0960      0.00000
    100      10.5223      0.00000
    101      10.7897      0.00000
    102      10.9075      0.00000
    103      11.0319      0.00000
    104      11.2437      0.00000
    105      11.3070      0.00000
    106      11.3159      0.00000
    107      11.3818      0.00000
    108      11.6964      0.00000
    109      11.8060      0.00000
    110      11.9761      0.00000
    111      12.1617      0.00000
    112      12.2260      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9832      1.00000
      2     -16.2533      1.00000
      3      -8.2215      1.00000
      4      -7.1863      1.00000
      5      -7.1357      1.00000
      6      -6.2230      1.00000
      7      -5.9118      1.00000
      8      -5.8063      1.00000
      9      -5.6622      1.00000
     10      -5.5304      1.00000
     11      -5.4456      1.00000
     12      -5.3301      1.00000
     13      -5.2946      1.00000
     14      -5.1540      1.00000
     15      -5.0989      1.00000
     16      -4.8521      1.00000
     17      -4.8291      1.00000
     18      -4.6096      1.00000
     19      -4.5370      1.00000
     20      -4.4393      1.00000
     21      -4.4111      1.00000
     22      -4.1040      1.00000
     23      -4.0700      1.00000
     24      -4.0079      1.00000
     25      -3.9711      1.00000
     26      -3.8905      1.00000
     27      -3.8416      1.00000
     28      -3.6088      1.00000
     29      -3.5301      1.00000
     30      -3.4119      1.00000
     31      -3.2679      1.00000
     32      -3.2053      1.00000
     33      -3.1678      1.00000
     34      -3.1106      1.00000
     35      -3.0188      1.00000
     36      -2.9386      1.00000
     37      -2.8779      1.00000
     38      -2.8447      1.00000
     39      -2.7780      1.00000
     40      -2.7446      1.00000
     41      -2.7177      1.00000
     42      -2.6125      1.00000
     43      -2.4768      1.00000
     44      -2.4354      1.00000
     45      -2.3608      1.00000
     46      -2.0663      1.00000
     47      -1.9867      1.00000
     48      -1.9742      1.00000
     49      -1.8880      1.00000
     50      -1.6997      1.00000
     51      -1.6696      1.00000
     52      -1.5675      1.00000
     53      -1.5608      1.00000
     54      -1.4570      1.00000
     55      -1.4106      1.00000
     56      -1.2933      1.00000
     57      -1.2736      1.00000
     58      -1.1466      1.00000
     59      -0.9771      1.00000
     60      -0.8370      1.00000
     61      -0.7334      1.00000
     62      -0.6592      1.00000
     63      -0.5987      1.00000
     64      -0.4235      1.00000
     65      -0.3056      1.00000
     66      -0.0410      1.00000
     67      -0.0086      1.00000
     68       0.1344      0.99868
     69       0.2180      0.73956
     70       0.2879      0.09112
     71       0.6729      0.00000
     72       1.6269      0.00000
     73       2.1812      0.00000
     74       2.2464      0.00000
     75       2.2849      0.00000
     76       3.0639      0.00000
     77       3.1488      0.00000
     78       4.4680      0.00000
     79       4.8158      0.00000
     80       4.9813      0.00000
     81       5.0281      0.00000
     82       5.7615      0.00000
     83       6.2744      0.00000
     84       7.0359      0.00000
     85       7.4072      0.00000
     86       7.5587      0.00000
     87       7.6283      0.00000
     88       7.6420      0.00000
     89       7.7106      0.00000
     90       8.1071      0.00000
     91       8.1612      0.00000
     92       8.1796      0.00000
     93       8.3530      0.00000
     94       8.8750      0.00000
     95       9.0821      0.00000
     96       9.5797      0.00000
     97       9.6474      0.00000
     98       9.6797      0.00000
     99       9.7721      0.00000
    100       9.9971      0.00000
    101      10.1043      0.00000
    102      10.1732      0.00000
    103      10.5516      0.00000
    104      10.7574      0.00000
    105      10.9354      0.00000
    106      11.1560      0.00000
    107      11.6186      0.00000
    108      11.6548      0.00000
    109      11.9014      0.00000
    110      12.2390      0.00000
    111      12.4751      0.00000
    112      12.6106      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9826      1.00000
      2     -16.2595      1.00000
      3      -8.1995      1.00000
      4      -7.1729      1.00000
      5      -7.1336      1.00000
      6      -6.1744      1.00000
      7      -5.9157      1.00000
      8      -5.8557      1.00000
      9      -5.5785      1.00000
     10      -5.4937      1.00000
     11      -5.4379      1.00000
     12      -5.3264      1.00000
     13      -5.3245      1.00000
     14      -5.1642      1.00000
     15      -5.1188      1.00000
     16      -4.8507      1.00000
     17      -4.8301      1.00000
     18      -4.5937      1.00000
     19      -4.5384      1.00000
     20      -4.4473      1.00000
     21      -4.4210      1.00000
     22      -4.1279      1.00000
     23      -4.0487      1.00000
     24      -4.0164      1.00000
     25      -3.9616      1.00000
     26      -3.9389      1.00000
     27      -3.8436      1.00000
     28      -3.6545      1.00000
     29      -3.5289      1.00000
     30      -3.4426      1.00000
     31      -3.2853      1.00000
     32      -3.2164      1.00000
     33      -3.1989      1.00000
     34      -3.1420      1.00000
     35      -3.0289      1.00000
     36      -2.8832      1.00000
     37      -2.8490      1.00000
     38      -2.7997      1.00000
     39      -2.7748      1.00000
     40      -2.7514      1.00000
     41      -2.7266      1.00000
     42      -2.5995      1.00000
     43      -2.5030      1.00000
     44      -2.4252      1.00000
     45      -2.3397      1.00000
     46      -2.0068      1.00000
     47      -1.9862      1.00000
     48      -1.9318      1.00000
     49      -1.8244      1.00000
     50      -1.7719      1.00000
     51      -1.6543      1.00000
     52      -1.5696      1.00000
     53      -1.5491      1.00000
     54      -1.4665      1.00000
     55      -1.4435      1.00000
     56      -1.3930      1.00000
     57      -1.2859      1.00000
     58      -1.1519      1.00000
     59      -1.1119      1.00000
     60      -0.7191      1.00000
     61      -0.7061      1.00000
     62      -0.6549      1.00000
     63      -0.6006      1.00000
     64      -0.4672      1.00000
     65      -0.2899      1.00000
     66      -0.0551      1.00000
     67       0.0050      1.00000
     68       0.1119      0.99987
     69       0.1918      0.91659
     70       0.3091      0.02657
     71       0.6438      0.00000
     72       1.6586      0.00000
     73       2.2196      0.00000
     74       2.2676      0.00000
     75       2.2964      0.00000
     76       3.1066      0.00000
     77       3.1470      0.00000
     78       4.2696      0.00000
     79       4.7640      0.00000
     80       4.9157      0.00000
     81       5.0839      0.00000
     82       5.7967      0.00000
     83       6.3941      0.00000
     84       6.8548      0.00000
     85       7.4230      0.00000
     86       7.5877      0.00000
     87       7.6472      0.00000
     88       7.6872      0.00000
     89       7.7004      0.00000
     90       7.9803      0.00000
     91       8.1376      0.00000
     92       8.2039      0.00000
     93       8.4822      0.00000
     94       8.8135      0.00000
     95       9.1632      0.00000
     96       9.5347      0.00000
     97       9.6307      0.00000
     98       9.6732      0.00000
     99       9.7610      0.00000
    100       9.9834      0.00000
    101      10.0839      0.00000
    102      10.3294      0.00000
    103      10.5444      0.00000
    104      10.7736      0.00000
    105      10.9973      0.00000
    106      11.2767      0.00000
    107      11.4936      0.00000
    108      11.7840      0.00000
    109      11.9303      0.00000
    110      12.2764      0.00000
    111      12.5651      0.00000
    112      12.6488      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9830      1.00000
      2     -16.2559      1.00000
      3      -8.2147      1.00000
      4      -7.1682      1.00000
      5      -7.1403      1.00000
      6      -6.1860      1.00000
      7      -5.8967      1.00000
      8      -5.8651      1.00000
      9      -5.6358      1.00000
     10      -5.5078      1.00000
     11      -5.4199      1.00000
     12      -5.3254      1.00000
     13      -5.2928      1.00000
     14      -5.1407      1.00000
     15      -5.1027      1.00000
     16      -4.8514      1.00000
     17      -4.8281      1.00000
     18      -4.6155      1.00000
     19      -4.5463      1.00000
     20      -4.4514      1.00000
     21      -4.4129      1.00000
     22      -4.0977      1.00000
     23      -4.0743      1.00000
     24      -4.0109      1.00000
     25      -3.9674      1.00000
     26      -3.9186      1.00000
     27      -3.8574      1.00000
     28      -3.6243      1.00000
     29      -3.5407      1.00000
     30      -3.4253      1.00000
     31      -3.2836      1.00000
     32      -3.2107      1.00000
     33      -3.1861      1.00000
     34      -3.1319      1.00000
     35      -3.0205      1.00000
     36      -2.8809      1.00000
     37      -2.8597      1.00000
     38      -2.8404      1.00000
     39      -2.7774      1.00000
     40      -2.7587      1.00000
     41      -2.7321      1.00000
     42      -2.6028      1.00000
     43      -2.4936      1.00000
     44      -2.4340      1.00000
     45      -2.3417      1.00000
     46      -2.0579      1.00000
     47      -1.9854      1.00000
     48      -1.9712      1.00000
     49      -1.8483      1.00000
     50      -1.6942      1.00000
     51      -1.6378      1.00000
     52      -1.5851      1.00000
     53      -1.5596      1.00000
     54      -1.4576      1.00000
     55      -1.4211      1.00000
     56      -1.3928      1.00000
     57      -1.2813      1.00000
     58      -1.1543      1.00000
     59      -1.0902      1.00000
     60      -0.7509      1.00000
     61      -0.6992      1.00000
     62      -0.6417      1.00000
     63      -0.5956      1.00000
     64      -0.4341      1.00000
     65      -0.3330      1.00000
     66      -0.0419      1.00000
     67       0.0102      1.00000
     68       0.1223      0.99960
     69       0.2086      0.81830
     70       0.3033      0.03835
     71       0.6261      0.00000
     72       1.6997      0.00000
     73       2.1759      0.00000
     74       2.2385      0.00000
     75       2.2918      0.00000
     76       3.0888      0.00000
     77       3.1565      0.00000
     78       4.4083      0.00000
     79       4.6794      0.00000
     80       4.9254      0.00000
     81       5.1177      0.00000
     82       5.6577      0.00000
     83       6.3531      0.00000
     84       6.9591      0.00000
     85       7.4885      0.00000
     86       7.5322      0.00000
     87       7.6054      0.00000
     88       7.6555      0.00000
     89       7.7229      0.00000
     90       8.0538      0.00000
     91       8.1643      0.00000
     92       8.1938      0.00000
     93       8.5324      0.00000
     94       8.9168      0.00000
     95       9.1261      0.00000
     96       9.5074      0.00000
     97       9.6431      0.00000
     98       9.7745      0.00000
     99       9.8262      0.00000
    100       9.9957      0.00000
    101      10.0559      0.00000
    102      10.3603      0.00000
    103      10.5261      0.00000
    104      10.8110      0.00000
    105      11.0833      0.00000
    106      11.2989      0.00000
    107      11.5389      0.00000
    108      11.6436      0.00000
    109      11.7392      0.00000
    110      12.2336      0.00000
    111      12.5147      0.00000
    112      12.6133      0.00000
 Fermi energy:         0.2406961844

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9772      1.00000
      2     -16.2391      1.00000
      3      -8.9972      1.00000
      4      -8.1915      1.00000
      5      -7.3700      1.00000
      6      -6.8494      1.00000
      7      -6.3726      1.00000
      8      -6.3186      1.00000
      9      -6.3064      1.00000
     10      -6.2036      1.00000
     11      -6.1400      1.00000
     12      -6.1349      1.00000
     13      -6.0014      1.00000
     14      -5.7432      1.00000
     15      -5.7191      1.00000
     16      -5.6837      1.00000
     17      -5.6503      1.00000
     18      -5.4960      1.00000
     19      -5.4629      1.00000
     20      -5.3278      1.00000
     21      -4.1971      1.00000
     22      -3.9721      1.00000
     23      -3.9407      1.00000
     24      -3.7307      1.00000
     25      -3.7161      1.00000
     26      -3.6793      1.00000
     27      -3.5020      1.00000
     28      -3.3403      1.00000
     29      -3.3365      1.00000
     30      -3.0994      1.00000
     31      -3.0837      1.00000
     32      -2.9977      1.00000
     33      -2.9957      1.00000
     34      -2.9040      1.00000
     35      -2.6618      1.00000
     36      -2.6328      1.00000
     37      -2.6083      1.00000
     38      -2.4793      1.00000
     39      -2.1885      1.00000
     40      -2.0640      1.00000
     41      -1.9530      1.00000
     42      -1.4573      1.00000
     43      -1.2615      1.00000
     44      -1.2051      1.00000
     45      -1.1782      1.00000
     46      -1.1558      1.00000
     47      -1.1371      1.00000
     48      -1.1235      1.00000
     49      -0.9306      1.00000
     50      -0.8106      1.00000
     51      -0.5774      1.00000
     52      -0.5111      1.00000
     53      -0.3487      1.00000
     54      -0.1322      1.00000
     55      -0.1094      1.00000
     56      -0.0379      1.00000
     57       0.0231      1.00000
     58       0.0289      1.00000
     59       0.1053      0.99994
     60       0.1436      0.99700
     61       0.3675      0.00017
     62       0.3736      0.00009
     63       0.3837      0.00003
     64       0.4585      0.00000
     65       0.4602      0.00000
     66       0.5574      0.00000
     67       0.6056      0.00000
     68       0.6449      0.00000
     69       0.6505      0.00000
     70       0.6590      0.00000
     71       1.1777      0.00000
     72       1.2478      0.00000
     73       1.3715      0.00000
     74       1.6703      0.00000
     75       2.7817      0.00000
     76       2.9301      0.00000
     77       2.9901      0.00000
     78       3.0043      0.00000
     79       3.0107      0.00000
     80       3.0656      0.00000
     81       4.5529      0.00000
     82       5.4750      0.00000
     83       5.8595      0.00000
     84       6.0073      0.00000
     85       6.0851      0.00000
     86       6.2007      0.00000
     87       6.2719      0.00000
     88       6.3298      0.00000
     89       6.5468      0.00000
     90       6.6428      0.00000
     91       7.0463      0.00000
     92       7.1119      0.00000
     93       7.8676      0.00000
     94       8.0089      0.00000
     95       8.7347      0.00000
     96       9.3743      0.00000
     97       9.6825      0.00000
     98       9.9894      0.00000
     99      10.1150      0.00000
    100      10.5340      0.00000
    101      10.8144      0.00000
    102      10.9269      0.00000
    103      11.0464      0.00000
    104      11.2636      0.00000
    105      11.3179      0.00000
    106      11.3244      0.00000
    107      11.4061      0.00000
    108      11.7152      0.00000
    109      11.8241      0.00000
    110      11.9998      0.00000
    111      12.1865      0.00000
    112      12.2609      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9764      1.00000
      2     -16.2418      1.00000
      3      -8.2160      1.00000
      4      -7.1666      1.00000
      5      -7.1138      1.00000
      6      -6.2123      1.00000
      7      -5.8927      1.00000
      8      -5.7850      1.00000
      9      -5.6376      1.00000
     10      -5.4778      1.00000
     11      -5.3914      1.00000
     12      -5.2856      1.00000
     13      -5.2570      1.00000
     14      -5.1076      1.00000
     15      -5.0552      1.00000
     16      -4.7672      1.00000
     17      -4.7306      1.00000
     18      -4.5513      1.00000
     19      -4.4947      1.00000
     20      -4.4065      1.00000
     21      -4.3737      1.00000
     22      -4.0733      1.00000
     23      -3.9993      1.00000
     24      -3.9445      1.00000
     25      -3.9179      1.00000
     26      -3.8340      1.00000
     27      -3.7781      1.00000
     28      -3.5634      1.00000
     29      -3.4763      1.00000
     30      -3.3822      1.00000
     31      -3.2307      1.00000
     32      -3.1570      1.00000
     33      -3.1412      1.00000
     34      -3.0662      1.00000
     35      -2.9927      1.00000
     36      -2.8986      1.00000
     37      -2.8373      1.00000
     38      -2.8140      1.00000
     39      -2.7407      1.00000
     40      -2.7080      1.00000
     41      -2.6895      1.00000
     42      -2.5647      1.00000
     43      -2.4313      1.00000
     44      -2.3675      1.00000
     45      -2.2821      1.00000
     46      -2.0164      1.00000
     47      -1.8938      1.00000
     48      -1.8676      1.00000
     49      -1.8425      1.00000
     50      -1.6535      1.00000
     51      -1.6358      1.00000
     52      -1.5400      1.00000
     53      -1.4991      1.00000
     54      -1.4216      1.00000
     55      -1.3567      1.00000
     56      -1.2503      1.00000
     57      -1.2336      1.00000
     58      -1.0882      1.00000
     59      -0.9146      1.00000
     60      -0.7886      1.00000
     61      -0.6734      1.00000
     62      -0.6118      1.00000
     63      -0.5161      1.00000
     64      -0.3708      1.00000
     65      -0.2490      1.00000
     66       0.0125      1.00000
     67       0.0498      1.00000
     68       0.2054      0.84097
     69       0.3401      0.00246
     70       0.3787      0.00005
     71       0.7203      0.00000
     72       1.6765      0.00000
     73       2.2337      0.00000
     74       2.3193      0.00000
     75       2.3465      0.00000
     76       3.0857      0.00000
     77       3.1851      0.00000
     78       4.4885      0.00000
     79       4.8377      0.00000
     80       5.0161      0.00000
     81       5.0572      0.00000
     82       5.7917      0.00000
     83       6.2857      0.00000
     84       7.0624      0.00000
     85       7.4247      0.00000
     86       7.5949      0.00000
     87       7.6588      0.00000
     88       7.6644      0.00000
     89       7.7472      0.00000
     90       8.1432      0.00000
     91       8.1929      0.00000
     92       8.2245      0.00000
     93       8.3830      0.00000
     94       8.9092      0.00000
     95       9.1051      0.00000
     96       9.5987      0.00000
     97       9.6844      0.00000
     98       9.7102      0.00000
     99       9.8004      0.00000
    100      10.0189      0.00000
    101      10.1329      0.00000
    102      10.1962      0.00000
    103      10.5654      0.00000
    104      10.7797      0.00000
    105      10.9938      0.00000
    106      11.2115      0.00000
    107      11.6358      0.00000
    108      11.6803      0.00000
    109      11.9302      0.00000
    110      12.2690      0.00000
    111      12.5063      0.00000
    112      12.6404      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9757      1.00000
      2     -16.2480      1.00000
      3      -8.1940      1.00000
      4      -7.1539      1.00000
      5      -7.1120      1.00000
      6      -6.1633      1.00000
      7      -5.8953      1.00000
      8      -5.8383      1.00000
      9      -5.5497      1.00000
     10      -5.4518      1.00000
     11      -5.3782      1.00000
     12      -5.2914      1.00000
     13      -5.2796      1.00000
     14      -5.1216      1.00000
     15      -5.0735      1.00000
     16      -4.7639      1.00000
     17      -4.7258      1.00000
     18      -4.5397      1.00000
     19      -4.4927      1.00000
     20      -4.4115      1.00000
     21      -4.3829      1.00000
     22      -4.1018      1.00000
     23      -3.9844      1.00000
     24      -3.9468      1.00000
     25      -3.9168      1.00000
     26      -3.8775      1.00000
     27      -3.7767      1.00000
     28      -3.6112      1.00000
     29      -3.4819      1.00000
     30      -3.3961      1.00000
     31      -3.2605      1.00000
     32      -3.1833      1.00000
     33      -3.1488      1.00000
     34      -3.0895      1.00000
     35      -3.0000      1.00000
     36      -2.8407      1.00000
     37      -2.8136      1.00000
     38      -2.7646      1.00000
     39      -2.7406      1.00000
     40      -2.7208      1.00000
     41      -2.6919      1.00000
     42      -2.5569      1.00000
     43      -2.4603      1.00000
     44      -2.3595      1.00000
     45      -2.2644      1.00000
     46      -1.9243      1.00000
     47      -1.8793      1.00000
     48      -1.8537      1.00000
     49      -1.7929      1.00000
     50      -1.7327      1.00000
     51      -1.6009      1.00000
     52      -1.5469      1.00000
     53      -1.4892      1.00000
     54      -1.4268      1.00000
     55      -1.4094      1.00000
     56      -1.3433      1.00000
     57      -1.2371      1.00000
     58      -1.0965      1.00000
     59      -1.0540      1.00000
     60      -0.6623      1.00000
     61      -0.6224      1.00000
     62      -0.6045      1.00000
     63      -0.5528      1.00000
     64      -0.4109      1.00000
     65      -0.2297      1.00000
     66      -0.0079      1.00000
     67       0.0675      1.00000
     68       0.1790      0.95956
     69       0.3131      0.02033
     70       0.3936      0.00001
     71       0.7032      0.00000
     72       1.7085      0.00000
     73       2.2741      0.00000
     74       2.3362      0.00000
     75       2.3540      0.00000
     76       3.1360      0.00000
     77       3.1744      0.00000
     78       4.2841      0.00000
     79       4.7898      0.00000
     80       4.9517      0.00000
     81       5.1146      0.00000
     82       5.8231      0.00000
     83       6.4079      0.00000
     84       6.8743      0.00000
     85       7.4398      0.00000
     86       7.6047      0.00000
     87       7.6875      0.00000
     88       7.7214      0.00000
     89       7.7458      0.00000
     90       8.0402      0.00000
     91       8.1616      0.00000
     92       8.2266      0.00000
     93       8.5106      0.00000
     94       8.8473      0.00000
     95       9.1931      0.00000
     96       9.5646      0.00000
     97       9.6683      0.00000
     98       9.6948      0.00000
     99       9.7886      0.00000
    100      10.0106      0.00000
    101      10.1089      0.00000
    102      10.3517      0.00000
    103      10.5621      0.00000
    104      10.7947      0.00000
    105      11.0449      0.00000
    106      11.3329      0.00000
    107      11.5290      0.00000
    108      11.8029      0.00000
    109      11.9521      0.00000
    110      12.3057      0.00000
    111      12.6058      0.00000
    112      12.6776      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9761      1.00000
      2     -16.2444      1.00000
      3      -8.2093      1.00000
      4      -7.1480      1.00000
      5      -7.1192      1.00000
      6      -6.1751      1.00000
      7      -5.8805      1.00000
      8      -5.8398      1.00000
      9      -5.6125      1.00000
     10      -5.4534      1.00000
     11      -5.3690      1.00000
     12      -5.2803      1.00000
     13      -5.2564      1.00000
     14      -5.0962      1.00000
     15      -5.0601      1.00000
     16      -4.7656      1.00000
     17      -4.7277      1.00000
     18      -4.5567      1.00000
     19      -4.5055      1.00000
     20      -4.4174      1.00000
     21      -4.3755      1.00000
     22      -4.0682      1.00000
     23      -4.0042      1.00000
     24      -3.9389      1.00000
     25      -3.9268      1.00000
     26      -3.8605      1.00000
     27      -3.7911      1.00000
     28      -3.5833      1.00000
     29      -3.4888      1.00000
     30      -3.3815      1.00000
     31      -3.2551      1.00000
     32      -3.1759      1.00000
     33      -3.1426      1.00000
     34      -3.0793      1.00000
     35      -2.9934      1.00000
     36      -2.8396      1.00000
     37      -2.8253      1.00000
     38      -2.8094      1.00000
     39      -2.7404      1.00000
     40      -2.7240      1.00000
     41      -2.6995      1.00000
     42      -2.5574      1.00000
     43      -2.4502      1.00000
     44      -2.3659      1.00000
     45      -2.2673      1.00000
     46      -2.0043      1.00000
     47      -1.8906      1.00000
     48      -1.8583      1.00000
     49      -1.8148      1.00000
     50      -1.6484      1.00000
     51      -1.5939      1.00000
     52      -1.5334      1.00000
     53      -1.5209      1.00000
     54      -1.4229      1.00000
     55      -1.3667      1.00000
     56      -1.3605      1.00000
     57      -1.2312      1.00000
     58      -1.0972      1.00000
     59      -1.0338      1.00000
     60      -0.6928      1.00000
     61      -0.6377      1.00000
     62      -0.5873      1.00000
     63      -0.5361      1.00000
     64      -0.3725      1.00000
     65      -0.2723      1.00000
     66       0.0085      1.00000
     67       0.0697      1.00000
     68       0.1895      0.92619
     69       0.3273      0.00713
     70       0.3928      0.00001
     71       0.6789      0.00000
     72       1.7502      0.00000
     73       2.2183      0.00000
     74       2.3186      0.00000
     75       2.3523      0.00000
     76       3.1146      0.00000
     77       3.1875      0.00000
     78       4.4266      0.00000
     79       4.7055      0.00000
     80       4.9547      0.00000
     81       5.1447      0.00000
     82       5.6902      0.00000
     83       6.3694      0.00000
     84       6.9803      0.00000
     85       7.5043      0.00000
     86       7.5504      0.00000
     87       7.6438      0.00000
     88       7.6912      0.00000
     89       7.7701      0.00000
     90       8.1133      0.00000
     91       8.1872      0.00000
     92       8.2176      0.00000
     93       8.5571      0.00000
     94       8.9541      0.00000
     95       9.1564      0.00000
     96       9.5276      0.00000
     97       9.6734      0.00000
     98       9.8168      0.00000
     99       9.8519      0.00000
    100      10.0213      0.00000
    101      10.0791      0.00000
    102      10.3860      0.00000
    103      10.5389      0.00000
    104      10.8329      0.00000
    105      11.1383      0.00000
    106      11.3466      0.00000
    107      11.5703      0.00000
    108      11.6659      0.00000
    109      11.7588      0.00000
    110      12.2630      0.00000
    111      12.5475      0.00000
    112      12.6540      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.004  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.004  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.078  -0.072  -0.202  -0.003  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.020   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.681  -0.051   0.049   0.020   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.020   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.022   0.140   0.025   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.045        -0.004
    CHARGE:  cpu time      0.3968: real time      0.3968
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.9148: real time      1.9153
    STRESS:  cpu time      3.1382: real time      3.1395
    FORCOR:  cpu time      0.0442: real time      0.0442
    FORHAR:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0819: real time      0.0819
    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   289.56963   289.56963   289.56963
  Ewald   35309.27229 35301.68319-42090.11296   128.98691   103.39979   100.82656
  Hartree 37499.77825 37517.20685-36580.03153    77.14978    53.49470    48.06383
  E(xc)    -592.07282  -592.21403  -598.17111     0.18015     0.20810     0.21809
  Local  -75127.30369-75144.65618 76226.00147  -192.50681  -145.23129  -136.08587
  n-local    -3.40612    -2.08689    -3.83995     3.94707     1.36942     1.35635
  augment   629.34268   629.14316   672.96698    -2.50342    -1.15357    -1.53163
  Kinetic  1975.39030  1981.68948  2093.56218   -15.59239   -11.98645   -12.91606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42947   -19.66478     9.94472    -0.33871     0.10069    -0.06873
  in kB     -56.98040   -57.67049    29.16467    -0.99333     0.29528    -0.20156
  external pressure =      -28.50 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.357E-01 0.192E+04   -.140E+00 -.463E-01 -.192E+04   0.947E-02 0.565E-02 -.120E+01   -.268E-03 -.165E-03 0.725E-02
   -.672E-01 0.820E-01 0.192E+04   0.139E+00 -.877E-01 -.192E+04   -.567E-01 0.423E-02 -.110E+01   0.270E-03 -.416E-04 0.726E-02
   0.764E-01 -.109E+00 0.192E+04   -.372E-01 0.148E+00 -.192E+04   -.180E-01 -.316E-01 -.127E+01   0.108E-03 0.260E-03 0.736E-02
   -.671E-02 0.484E-02 0.192E+04   0.343E-01 -.137E-01 -.192E+04   -.387E-01 0.111E-02 -.207E+01   -.107E-03 -.492E-04 0.764E-02
   0.494E+00 0.244E+01 0.216E+03   -.502E+00 -.275E+01 -.215E+03   0.214E-01 0.266E+00 0.100E+01   0.131E-03 0.193E-03 0.129E-01
   0.474E+00 -.934E+00 0.216E+03   -.427E+00 0.908E+00 -.216E+03   -.596E-01 0.506E-01 0.105E+01   -.112E-03 0.287E-05 0.131E-01
   -.257E+01 -.696E+00 0.214E+03   0.287E+01 0.910E+00 -.214E+03   -.258E+00 -.244E+00 0.100E+01   -.155E-03 -.157E-03 0.131E-01
   0.340E+01 -.713E+00 0.216E+03   -.361E+01 0.848E+00 -.215E+03   0.152E+00 -.110E+00 0.999E+00   0.155E-03 -.505E-05 0.130E-01
   0.155E+02 0.126E+02 -.133E+04   -.155E+02 -.126E+02 0.134E+04   -.268E-01 -.575E-01 -.109E+01   0.121E-03 -.178E-02 0.494E-02
   -.132E+02 0.447E+01 -.145E+04   0.131E+02 -.455E+01 0.145E+04   0.739E-01 0.839E-01 0.356E+00   -.263E-03 -.186E-02 0.489E-02
   -.783E+01 -.175E+02 -.145E+04   0.777E+01 0.177E+02 0.145E+04   0.605E-01 -.171E+00 0.116E+01   -.711E-03 -.107E-02 0.538E-02
   0.578E+01 -.695E+00 -.146E+04   -.574E+01 0.704E+00 0.146E+04   -.414E-01 -.312E-02 0.771E+00   -.515E-03 -.114E-02 0.558E-02
   0.123E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.660E+01   -.240E-03 0.532E-03 -.261E-02
   -.711E+02 -.162E+03 -.135E+04   0.537E+02 0.204E+03 0.136E+04   0.174E+02 -.414E+02 -.155E+02   -.102E-02 0.240E-03 -.366E-02
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.292E+00   -.138E-03 0.311E-04 -.573E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.993E+01 0.227E+02   0.142E-13 0.213E-13 0.568E-12   0.336E+02 -.992E+01 -.228E+02   -.274E-02 -.501E-02 0.956E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005097     -0.005165     -1.022762
      4.15779      0.80017      8.00000         0.015175     -0.001495     -0.937779
      2.77186      3.20067      8.00000         0.021310      0.007551     -1.058907
      5.54372      3.20067      8.00000        -0.011161     -0.007826     -1.480908
      5.54372      1.60033     10.26321         0.013533     -0.040220      1.197203
      2.77186      1.60033     10.26321        -0.012650      0.024902      1.008067
      6.92965      4.00083     10.26321         0.043254     -0.029638      1.179635
      4.15779      4.00083     10.26321        -0.058115      0.025016      1.116842
      8.26851      4.80424     12.75438         0.000319      0.004105     -0.000819
      5.49946      4.79835     12.66141        -0.000740      0.003451      0.000264
      6.88132      2.39970     12.67689        -0.000785      0.004696      0.000266
      4.11412      2.40219     12.66527        -0.000384      0.005016      0.000134
      8.24516      4.71069     14.77654        -0.001872      0.005476     -0.000525
      0.71593      0.91898     15.39424        -0.002606      0.002909     -0.000073
      1.61234      0.50560     15.42000        -0.000181      0.001222     -0.000638
 -----------------------------------------------------------------------------------
    total drift:                               -0.000893      0.000344      0.001056


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73820955 eV

  energy  without entropy=      -84.71410251  energy(sigma->0) =      -84.72615603
 d Force = 0.2882598E-04[ 0.255E-04, 0.322E-04]  d Energy = 0.2837768E-04 0.448E-06
 d Force =-0.4115301E+00[-0.411E+00,-0.412E+00]  d Ewald  =-0.4115301E+00 0.480E-09
 


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


    POTLOK:  cpu time      2.3008: real time      2.3024


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.125E-05   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 186.2394
 eigenvalue spectrum of G is464.7737134.7870134.7870  9.8589186.9906


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


      MLFF:  cpu time      0.0008: real time      0.0021
    WAVPRE:  cpu time      0.3085: real time      0.3090
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3237: real time      0.3239
     LOOP+:  cpu time     38.0395: real time     38.0549


--------------------------------------- Ionic step       31  -------------------------------------------




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


    POTLOK:  cpu time      0.0897: real time      0.0898
    SETDIJ:  cpu time      2.1820: real time      2.1836
     EDDAV:  cpu time      1.3073: real time      1.3077
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3681: real time      0.3682
    MIXING:  cpu time      0.0917: real time      0.0917
    --------------------------------------------
      LOOP:  cpu time      4.0395: real time      4.0417

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5336374E-04  (-0.2542736E-02)
 number of electron     133.0000013 magnetization       1.1229522
 augmentation part       38.4828746 magnetization       0.5798035

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010394 electrons x Angstroem
 Tr[quadrupol]      -643.627589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29188E-02    rms(broyden)= 0.29086E-02
  rms(prec ) = 0.29746E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80902051
  Ewald energy   TEWEN  =     28521.57263954
  -Hartree energ DENC   =    -38437.73588479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70698025
  PAW double counting   =     11454.25846690   -11149.73097507
  entropy T*S    EENTRO =        -0.02411111
  eigenvalues    EBANDS =      -484.17025183
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73815624 eV

  energy without entropy =      -84.71404513  energy(sigma->0) =      -84.72610068


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1355: real time      0.1357
    SETDIJ:  cpu time      2.2117: real time      2.2126
     EDDAV:  cpu time      1.3345: real time      1.3348
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2730: real time      0.2731
    MIXING:  cpu time      0.0679: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time      4.0232: real time      4.0247

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3241064E-04  (-0.3631902E-04)
 number of electron     133.0000013 magnetization       1.1229307
 augmentation part       38.4828261 magnetization       0.5798158

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010422 electrons x Angstroem
 Tr[quadrupol]      -643.627408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16353E-02    rms(broyden)= 0.16338E-02
  rms(prec ) = 0.17083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9676
  0.9676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80968014
  Ewald energy   TEWEN  =     28521.57263954
  -Hartree energ DENC   =    -38437.73396377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70703169
  PAW double counting   =     11454.27163952   -11149.74415069
  entropy T*S    EENTRO =        -0.02410972
  eigenvalues    EBANDS =      -484.17291471
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818865 eV

  energy without entropy =      -84.71407893  energy(sigma->0) =      -84.72613379


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.1978: real time      2.1985
     EDDAV:  cpu time      1.3382: real time      1.3386
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2706: real time      0.2707
    MIXING:  cpu time      0.0686: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time      3.9755: real time      3.9766

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4690664E-06  (-0.1220067E-05)
 number of electron     133.0000013 magnetization       1.1229366
 augmentation part       38.4829458 magnetization       0.5797074

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010193 electrons x Angstroem
 Tr[quadrupol]      -643.626933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11842E-02    rms(broyden)= 0.11841E-02
  rms(prec ) = 0.13869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9304
  1.2398  0.6211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80439329
  Ewald energy   TEWEN  =     28521.57263954
  -Hartree energ DENC   =    -38437.72562621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70701675
  PAW double counting   =     11454.27214782   -11149.74485558
  entropy T*S    EENTRO =        -0.02410314
  eigenvalues    EBANDS =      -484.17576001
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818818 eV

  energy without entropy =      -84.71408504  energy(sigma->0) =      -84.72613661


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.2001: real time      2.2006
     EDDAV:  cpu time      1.3505: real time      1.3535
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3124: real time      0.3126
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      4.0349: real time      4.0387

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3689674E-05  (-0.3078991E-05)
 number of electron     133.0000013 magnetization       1.1229295
 augmentation part       38.4829056 magnetization       0.5798613

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010790 electrons x Angstroem
 Tr[quadrupol]      -643.627316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.248527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16681E-02    rms(broyden)= 0.16680E-02
  rms(prec ) = 0.24157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8971
  1.6659  0.7837  0.2417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81814097
  Ewald energy   TEWEN  =     28521.57263954
  -Hartree energ DENC   =    -38437.72155412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70680941
  PAW double counting   =     11454.28296259   -11149.75559696
  entropy T*S    EENTRO =        -0.02413666
  eigenvalues    EBANDS =      -484.19341600
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73819187 eV

  energy without entropy =      -84.71405521  energy(sigma->0) =      -84.72612354


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1134: real time      0.1136
    SETDIJ:  cpu time      2.2405: real time      2.2419
     EDDAV:  cpu time      1.3023: real time      1.3040
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2802: real time      0.2802
    MIXING:  cpu time      0.0705: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time      4.0075: real time      4.0109

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3510795E-05  (-0.2931273E-05)
 number of electron     133.0000013 magnetization       1.1228921
 augmentation part       38.4828373 magnetization       0.5799612

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010194 electrons x Angstroem
 Tr[quadrupol]      -643.627049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10540E-02    rms(broyden)= 0.10539E-02
  rms(prec ) = 0.12615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  2.1789  0.8770  0.3617  0.1783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80442233
  Ewald energy   TEWEN  =     28521.57263954
  -Hartree energ DENC   =    -38437.72968945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70689857
  PAW double counting   =     11454.29276839   -11149.76542588
  entropy T*S    EENTRO =        -0.02409053
  eigenvalues    EBANDS =      -484.17167068
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818836 eV

  energy without entropy =      -84.71409783  energy(sigma->0) =      -84.72614309


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1045: real time      0.1046
    SETDIJ:  cpu time      2.2057: real time      2.2063
     EDDAV:  cpu time      1.3381: real time      1.3385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2724: real time      0.2724
    MIXING:  cpu time      0.0713: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time      3.9925: real time      3.9937

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.8671268E-06  (-0.3591404E-06)
 number of electron     133.0000013 magnetization       1.1228978
 augmentation part       38.4828885 magnetization       0.5796549

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010298 electrons x Angstroem
 Tr[quadrupol]      -643.626639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.237200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28815E-03    rms(broyden)= 0.28814E-03
  rms(prec ) = 0.31042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8669
  2.3089  0.8517  0.6523  0.3387  0.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80681570
  Ewald energy   TEWEN  =     28521.57263954
  -Hartree energ DENC   =    -38437.71804259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70693868
  PAW double counting   =     11454.28678537   -11149.75952006
  entropy T*S    EENTRO =        -0.02411342
  eigenvalues    EBANDS =      -484.18565007
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818749 eV

  energy without entropy =      -84.71407407  energy(sigma->0) =      -84.72613078


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0985
    SETDIJ:  cpu time      2.1957: real time      2.1969
     EDDAV:  cpu time      1.1613: real time      1.1617
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4560: real time      3.4578

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.9142968E-07  (-0.3054194E-07)
 number of electron     133.0000013 magnetization       1.1228978
 augmentation part       38.4828885 magnetization       0.5796549

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010306 electrons x Angstroem
 Tr[quadrupol]      -643.626606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.237385 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80700058
  Ewald energy   TEWEN  =     28521.57263954
  -Hartree energ DENC   =    -38437.71740350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70692301
  PAW double counting   =     11454.28854775   -11149.76131257
  entropy T*S    EENTRO =        -0.02410665
  eigenvalues    EBANDS =      -484.18643510
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818758 eV

  energy without entropy =      -84.71408093  energy(sigma->0) =      -84.72613426


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




 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 -73.5496       2 -73.5681       3 -73.5674       4 -73.5798       5 -73.9410
       6 -73.7789       7 -73.9291       8 -73.9435       9 -74.4341      10 -73.4705
      11 -73.5019      12 -73.4437      13 -76.5438      14 -76.9595      15 -39.8240
 
 
 
 E-fermi :   0.2405     XC(G=0):  -5.8439     alpha+bet : -5.8264

 val. band max:        0.2189977450   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2406299925   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216322475
 Fermi energy:         0.2405424515

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9843      1.00000
      2     -16.2508      1.00000
      3      -9.0126      1.00000
      4      -8.1977      1.00000
      5      -7.3775      1.00000
      6      -6.8950      1.00000
      7      -6.4404      1.00000
      8      -6.4012      1.00000
      9      -6.3934      1.00000
     10      -6.2346      1.00000
     11      -6.1721      1.00000
     12      -6.1681      1.00000
     13      -6.0232      1.00000
     14      -5.7646      1.00000
     15      -5.7380      1.00000
     16      -5.7158      1.00000
     17      -5.6700      1.00000
     18      -5.5530      1.00000
     19      -5.5185      1.00000
     20      -5.3636      1.00000
     21      -4.2149      1.00000
     22      -3.9952      1.00000
     23      -3.9632      1.00000
     24      -3.7941      1.00000
     25      -3.7774      1.00000
     26      -3.7447      1.00000
     27      -3.5884      1.00000
     28      -3.4579      1.00000
     29      -3.4560      1.00000
     30      -3.1465      1.00000
     31      -3.1354      1.00000
     32      -3.0285      1.00000
     33      -3.0237      1.00000
     34      -2.9457      1.00000
     35      -2.7253      1.00000
     36      -2.7025      1.00000
     37      -2.6610      1.00000
     38      -2.5104      1.00000
     39      -2.2177      1.00000
     40      -2.0891      1.00000
     41      -1.9819      1.00000
     42      -1.4925      1.00000
     43      -1.3384      1.00000
     44      -1.2494      1.00000
     45      -1.2461      1.00000
     46      -1.2056      1.00000
     47      -1.1986      1.00000
     48      -1.1679      1.00000
     49      -1.0047      1.00000
     50      -0.8500      1.00000
     51      -0.6112      1.00000
     52      -0.5366      1.00000
     53      -0.3873      1.00000
     54      -0.2009      1.00000
     55      -0.1742      1.00000
     56      -0.0900      1.00000
     57      -0.0258      1.00000
     58      -0.0196      1.00000
     59       0.0440      1.00000
     60       0.0778      1.00000
     61       0.2190      0.72886
     62       0.2406      0.49901
     63       0.2504      0.38988
     64       0.4170      0.00000
     65       0.4257      0.00000
     66       0.5058      0.00000
     67       0.5655      0.00000
     68       0.5676      0.00000
     69       0.5703      0.00000
     70       0.6322      0.00000
     71       1.1613      0.00000
     72       1.2411      0.00000
     73       1.3627      0.00000
     74       1.6546      0.00000
     75       2.7454      0.00000
     76       2.8852      0.00000
     77       2.9392      0.00000
     78       2.9706      0.00000
     79       2.9778      0.00000
     80       3.0155      0.00000
     81       4.5460      0.00000
     82       5.4639      0.00000
     83       5.8515      0.00000
     84       5.9866      0.00000
     85       6.0559      0.00000
     86       6.1416      0.00000
     87       6.2390      0.00000
     88       6.3036      0.00000
     89       6.5196      0.00000
     90       6.5951      0.00000
     91       7.0019      0.00000
     92       7.0638      0.00000
     93       7.8425      0.00000
     94       7.9880      0.00000
     95       8.7078      0.00000
     96       9.3621      0.00000
     97       9.6706      0.00000
     98       9.9765      0.00000
     99      10.0965      0.00000
    100      10.5229      0.00000
    101      10.7960      0.00000
    102      10.9108      0.00000
    103      11.0339      0.00000
    104      11.2490      0.00000
    105      11.3088      0.00000
    106      11.3174      0.00000
    107      11.3934      0.00000
    108      11.7044      0.00000
    109      11.8147      0.00000
    110      11.9890      0.00000
    111      12.1739      0.00000
    112      12.2488      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9835      1.00000
      2     -16.2536      1.00000
      3      -8.2217      1.00000
      4      -7.1865      1.00000
      5      -7.1359      1.00000
      6      -6.2233      1.00000
      7      -5.9120      1.00000
      8      -5.8065      1.00000
      9      -5.6625      1.00000
     10      -5.5305      1.00000
     11      -5.4457      1.00000
     12      -5.3303      1.00000
     13      -5.2947      1.00000
     14      -5.1542      1.00000
     15      -5.0990      1.00000
     16      -4.8523      1.00000
     17      -4.8292      1.00000
     18      -4.6099      1.00000
     19      -4.5373      1.00000
     20      -4.4396      1.00000
     21      -4.4114      1.00000
     22      -4.1042      1.00000
     23      -4.0702      1.00000
     24      -4.0081      1.00000
     25      -3.9712      1.00000
     26      -3.8907      1.00000
     27      -3.8420      1.00000
     28      -3.6092      1.00000
     29      -3.5304      1.00000
     30      -3.4121      1.00000
     31      -3.2684      1.00000
     32      -3.2054      1.00000
     33      -3.1682      1.00000
     34      -3.1108      1.00000
     35      -3.0190      1.00000
     36      -2.9387      1.00000
     37      -2.8780      1.00000
     38      -2.8449      1.00000
     39      -2.7781      1.00000
     40      -2.7447      1.00000
     41      -2.7179      1.00000
     42      -2.6127      1.00000
     43      -2.4772      1.00000
     44      -2.4354      1.00000
     45      -2.3607      1.00000
     46      -2.0664      1.00000
     47      -1.9869      1.00000
     48      -1.9744      1.00000
     49      -1.8885      1.00000
     50      -1.6999      1.00000
     51      -1.6698      1.00000
     52      -1.5678      1.00000
     53      -1.5609      1.00000
     54      -1.4572      1.00000
     55      -1.4108      1.00000
     56      -1.2934      1.00000
     57      -1.2738      1.00000
     58      -1.1467      1.00000
     59      -0.9771      1.00000
     60      -0.8372      1.00000
     61      -0.7336      1.00000
     62      -0.6593      1.00000
     63      -0.5988      1.00000
     64      -0.4237      1.00000
     65      -0.3056      1.00000
     66      -0.0412      1.00000
     67      -0.0089      1.00000
     68       0.1341      0.99869
     69       0.2179      0.73929
     70       0.2879      0.09036
     71       0.6729      0.00000
     72       1.6269      0.00000
     73       2.1810      0.00000
     74       2.2464      0.00000
     75       2.2848      0.00000
     76       3.0638      0.00000
     77       3.1487      0.00000
     78       4.4681      0.00000
     79       4.8157      0.00000
     80       4.9813      0.00000
     81       5.0279      0.00000
     82       5.7616      0.00000
     83       6.2760      0.00000
     84       7.0505      0.00000
     85       7.4149      0.00000
     86       7.5592      0.00000
     87       7.6303      0.00000
     88       7.6510      0.00000
     89       7.7272      0.00000
     90       8.1243      0.00000
     91       8.1691      0.00000
     92       8.2069      0.00000
     93       8.3584      0.00000
     94       8.8805      0.00000
     95       9.0886      0.00000
     96       9.5864      0.00000
     97       9.6643      0.00000
     98       9.6945      0.00000
     99       9.7794      0.00000
    100      10.0049      0.00000
    101      10.1175      0.00000
    102      10.1825      0.00000
    103      10.5542      0.00000
    104      10.7647      0.00000
    105      10.9731      0.00000
    106      11.1952      0.00000
    107      11.6232      0.00000
    108      11.6670      0.00000
    109      11.9151      0.00000
    110      12.2503      0.00000
    111      12.4845      0.00000
    112      12.6258      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9828      1.00000
      2     -16.2598      1.00000
      3      -8.1997      1.00000
      4      -7.1731      1.00000
      5      -7.1338      1.00000
      6      -6.1747      1.00000
      7      -5.9159      1.00000
      8      -5.8559      1.00000
      9      -5.5788      1.00000
     10      -5.4938      1.00000
     11      -5.4380      1.00000
     12      -5.3266      1.00000
     13      -5.3246      1.00000
     14      -5.1644      1.00000
     15      -5.1190      1.00000
     16      -4.8509      1.00000
     17      -4.8302      1.00000
     18      -4.5940      1.00000
     19      -4.5387      1.00000
     20      -4.4476      1.00000
     21      -4.4213      1.00000
     22      -4.1281      1.00000
     23      -4.0489      1.00000
     24      -4.0166      1.00000
     25      -3.9617      1.00000
     26      -3.9392      1.00000
     27      -3.8440      1.00000
     28      -3.6547      1.00000
     29      -3.5292      1.00000
     30      -3.4428      1.00000
     31      -3.2857      1.00000
     32      -3.2167      1.00000
     33      -3.1991      1.00000
     34      -3.1422      1.00000
     35      -3.0291      1.00000
     36      -2.8833      1.00000
     37      -2.8490      1.00000
     38      -2.8000      1.00000
     39      -2.7750      1.00000
     40      -2.7515      1.00000
     41      -2.7268      1.00000
     42      -2.5996      1.00000
     43      -2.5032      1.00000
     44      -2.4253      1.00000
     45      -2.3398      1.00000
     46      -2.0069      1.00000
     47      -1.9864      1.00000
     48      -1.9318      1.00000
     49      -1.8248      1.00000
     50      -1.7721      1.00000
     51      -1.6545      1.00000
     52      -1.5699      1.00000
     53      -1.5494      1.00000
     54      -1.4666      1.00000
     55      -1.4437      1.00000
     56      -1.3931      1.00000
     57      -1.2860      1.00000
     58      -1.1520      1.00000
     59      -1.1121      1.00000
     60      -0.7192      1.00000
     61      -0.7062      1.00000
     62      -0.6550      1.00000
     63      -0.6009      1.00000
     64      -0.4672      1.00000
     65      -0.2900      1.00000
     66      -0.0553      1.00000
     67       0.0049      1.00000
     68       0.1117      0.99987
     69       0.1916      0.91669
     70       0.3091      0.02633
     71       0.6439      0.00000
     72       1.6586      0.00000
     73       2.2194      0.00000
     74       2.2675      0.00000
     75       2.2962      0.00000
     76       3.1064      0.00000
     77       3.1468      0.00000
     78       4.2695      0.00000
     79       4.7639      0.00000
     80       4.9156      0.00000
     81       5.0839      0.00000
     82       5.7969      0.00000
     83       6.3958      0.00000
     84       6.8634      0.00000
     85       7.4298      0.00000
     86       7.5943      0.00000
     87       7.6490      0.00000
     88       7.6889      0.00000
     89       7.7287      0.00000
     90       8.0196      0.00000
     91       8.1384      0.00000
     92       8.2068      0.00000
     93       8.4871      0.00000
     94       8.8198      0.00000
     95       9.1758      0.00000
     96       9.5511      0.00000
     97       9.6487      0.00000
     98       9.6769      0.00000
     99       9.7703      0.00000
    100       9.9960      0.00000
    101      10.0930      0.00000
    102      10.3396      0.00000
    103      10.5507      0.00000
    104      10.7797      0.00000
    105      11.0281      0.00000
    106      11.3166      0.00000
    107      11.5135      0.00000
    108      11.7883      0.00000
    109      11.9377      0.00000
    110      12.2870      0.00000
    111      12.5888      0.00000
    112      12.6630      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9832      1.00000
      2     -16.2562      1.00000
      3      -8.2149      1.00000
      4      -7.1685      1.00000
      5      -7.1405      1.00000
      6      -6.1862      1.00000
      7      -5.8971      1.00000
      8      -5.8653      1.00000
      9      -5.6362      1.00000
     10      -5.5082      1.00000
     11      -5.4203      1.00000
     12      -5.3256      1.00000
     13      -5.2930      1.00000
     14      -5.1410      1.00000
     15      -5.1030      1.00000
     16      -4.8516      1.00000
     17      -4.8283      1.00000
     18      -4.6155      1.00000
     19      -4.5464      1.00000
     20      -4.4517      1.00000
     21      -4.4130      1.00000
     22      -4.0979      1.00000
     23      -4.0745      1.00000
     24      -4.0112      1.00000
     25      -3.9677      1.00000
     26      -3.9187      1.00000
     27      -3.8573      1.00000
     28      -3.6243      1.00000
     29      -3.5407      1.00000
     30      -3.4255      1.00000
     31      -3.2839      1.00000
     32      -3.2107      1.00000
     33      -3.1860      1.00000
     34      -3.1320      1.00000
     35      -3.0206      1.00000
     36      -2.8810      1.00000
     37      -2.8601      1.00000
     38      -2.8405      1.00000
     39      -2.7777      1.00000
     40      -2.7589      1.00000
     41      -2.7324      1.00000
     42      -2.6028      1.00000
     43      -2.4935      1.00000
     44      -2.4344      1.00000
     45      -2.3420      1.00000
     46      -2.0582      1.00000
     47      -1.9855      1.00000
     48      -1.9713      1.00000
     49      -1.8484      1.00000
     50      -1.6944      1.00000
     51      -1.6378      1.00000
     52      -1.5854      1.00000
     53      -1.5596      1.00000
     54      -1.4577      1.00000
     55      -1.4214      1.00000
     56      -1.3932      1.00000
     57      -1.2814      1.00000
     58      -1.1544      1.00000
     59      -1.0904      1.00000
     60      -0.7513      1.00000
     61      -0.6994      1.00000
     62      -0.6421      1.00000
     63      -0.5956      1.00000
     64      -0.4343      1.00000
     65      -0.3332      1.00000
     66      -0.0419      1.00000
     67       0.0103      1.00000
     68       0.1223      0.99959
     69       0.2085      0.81774
     70       0.3028      0.03912
     71       0.6255      0.00000
     72       1.6994      0.00000
     73       2.1757      0.00000
     74       2.2383      0.00000
     75       2.2916      0.00000
     76       3.0886      0.00000
     77       3.1564      0.00000
     78       4.4078      0.00000
     79       4.6789      0.00000
     80       4.9253      0.00000
     81       5.1176      0.00000
     82       5.6578      0.00000
     83       6.3553      0.00000
     84       6.9690      0.00000
     85       7.4930      0.00000
     86       7.5401      0.00000
     87       7.6064      0.00000
     88       7.6600      0.00000
     89       7.7503      0.00000
     90       8.0936      0.00000
     91       8.1665      0.00000
     92       8.1951      0.00000
     93       8.5338      0.00000
     94       8.9250      0.00000
     95       9.1445      0.00000
     96       9.5114      0.00000
     97       9.6527      0.00000
     98       9.8009      0.00000
     99       9.8349      0.00000
    100      10.0040      0.00000
    101      10.0662      0.00000
    102      10.3742      0.00000
    103      10.5283      0.00000
    104      10.8176      0.00000
    105      11.1200      0.00000
    106      11.3319      0.00000
    107      11.5573      0.00000
    108      11.6517      0.00000
    109      11.7454      0.00000
    110      12.2437      0.00000
    111      12.5270      0.00000
    112      12.6360      0.00000
 Fermi energy:         0.2405424515

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9775      1.00000
      2     -16.2394      1.00000
      3      -8.9974      1.00000
      4      -8.1917      1.00000
      5      -7.3702      1.00000
      6      -6.8496      1.00000
      7      -6.3728      1.00000
      8      -6.3188      1.00000
      9      -6.3066      1.00000
     10      -6.2038      1.00000
     11      -6.1402      1.00000
     12      -6.1351      1.00000
     13      -6.0017      1.00000
     14      -5.7435      1.00000
     15      -5.7193      1.00000
     16      -5.6839      1.00000
     17      -5.6505      1.00000
     18      -5.4962      1.00000
     19      -5.4631      1.00000
     20      -5.3280      1.00000
     21      -4.1974      1.00000
     22      -3.9724      1.00000
     23      -3.9408      1.00000
     24      -3.7310      1.00000
     25      -3.7162      1.00000
     26      -3.6793      1.00000
     27      -3.5021      1.00000
     28      -3.3405      1.00000
     29      -3.3367      1.00000
     30      -3.0997      1.00000
     31      -3.0838      1.00000
     32      -2.9979      1.00000
     33      -2.9958      1.00000
     34      -2.9042      1.00000
     35      -2.6620      1.00000
     36      -2.6330      1.00000
     37      -2.6085      1.00000
     38      -2.4797      1.00000
     39      -2.1886      1.00000
     40      -2.0642      1.00000
     41      -1.9532      1.00000
     42      -1.4576      1.00000
     43      -1.2617      1.00000
     44      -1.2054      1.00000
     45      -1.1783      1.00000
     46      -1.1559      1.00000
     47      -1.1373      1.00000
     48      -1.1236      1.00000
     49      -0.9310      1.00000
     50      -0.8107      1.00000
     51      -0.5775      1.00000
     52      -0.5114      1.00000
     53      -0.3488      1.00000
     54      -0.1324      1.00000
     55      -0.1095      1.00000
     56      -0.0380      1.00000
     57       0.0229      1.00000
     58       0.0288      1.00000
     59       0.1051      0.99994
     60       0.1434      0.99701
     61       0.3673      0.00017
     62       0.3734      0.00009
     63       0.3835      0.00003
     64       0.4583      0.00000
     65       0.4600      0.00000
     66       0.5574      0.00000
     67       0.6054      0.00000
     68       0.6448      0.00000
     69       0.6504      0.00000
     70       0.6588      0.00000
     71       1.1775      0.00000
     72       1.2476      0.00000
     73       1.3714      0.00000
     74       1.6702      0.00000
     75       2.7814      0.00000
     76       2.9306      0.00000
     77       2.9893      0.00000
     78       3.0039      0.00000
     79       3.0107      0.00000
     80       3.0655      0.00000
     81       4.5514      0.00000
     82       5.4668      0.00000
     83       5.8531      0.00000
     84       6.0045      0.00000
     85       6.0850      0.00000
     86       6.2006      0.00000
     87       6.2684      0.00000
     88       6.3292      0.00000
     89       6.5229      0.00000
     90       6.6417      0.00000
     91       7.0402      0.00000
     92       7.1116      0.00000
     93       7.8571      0.00000
     94       7.9990      0.00000
     95       8.7224      0.00000
     96       9.3704      0.00000
     97       9.6830      0.00000
     98       9.9869      0.00000
     99      10.1140      0.00000
    100      10.5328      0.00000
    101      10.8098      0.00000
    102      10.9234      0.00000
    103      11.0447      0.00000
    104      11.2591      0.00000
    105      11.3161      0.00000
    106      11.3229      0.00000
    107      11.3945      0.00000
    108      11.7081      0.00000
    109      11.8158      0.00000
    110      11.9859      0.00000
    111      12.1757      0.00000
    112      12.2393      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9766      1.00000
      2     -16.2421      1.00000
      3      -8.2162      1.00000
      4      -7.1667      1.00000
      5      -7.1140      1.00000
      6      -6.2127      1.00000
      7      -5.8930      1.00000
      8      -5.7852      1.00000
      9      -5.6379      1.00000
     10      -5.4779      1.00000
     11      -5.3915      1.00000
     12      -5.2857      1.00000
     13      -5.2571      1.00000
     14      -5.1079      1.00000
     15      -5.0554      1.00000
     16      -4.7673      1.00000
     17      -4.7307      1.00000
     18      -4.5516      1.00000
     19      -4.4950      1.00000
     20      -4.4068      1.00000
     21      -4.3740      1.00000
     22      -4.0735      1.00000
     23      -3.9994      1.00000
     24      -3.9446      1.00000
     25      -3.9181      1.00000
     26      -3.8343      1.00000
     27      -3.7785      1.00000
     28      -3.5638      1.00000
     29      -3.4766      1.00000
     30      -3.3824      1.00000
     31      -3.2311      1.00000
     32      -3.1570      1.00000
     33      -3.1416      1.00000
     34      -3.0664      1.00000
     35      -2.9929      1.00000
     36      -2.8988      1.00000
     37      -2.8374      1.00000
     38      -2.8142      1.00000
     39      -2.7408      1.00000
     40      -2.7081      1.00000
     41      -2.6897      1.00000
     42      -2.5649      1.00000
     43      -2.4318      1.00000
     44      -2.3675      1.00000
     45      -2.2821      1.00000
     46      -2.0164      1.00000
     47      -1.8940      1.00000
     48      -1.8679      1.00000
     49      -1.8429      1.00000
     50      -1.6536      1.00000
     51      -1.6360      1.00000
     52      -1.5403      1.00000
     53      -1.4992      1.00000
     54      -1.4218      1.00000
     55      -1.3569      1.00000
     56      -1.2504      1.00000
     57      -1.2338      1.00000
     58      -1.0884      1.00000
     59      -0.9146      1.00000
     60      -0.7889      1.00000
     61      -0.6736      1.00000
     62      -0.6119      1.00000
     63      -0.5162      1.00000
     64      -0.3710      1.00000
     65      -0.2491      1.00000
     66       0.0123      1.00000
     67       0.0495      1.00000
     68       0.2051      0.84212
     69       0.3399      0.00247
     70       0.3787      0.00005
     71       0.7203      0.00000
     72       1.6765      0.00000
     73       2.2336      0.00000
     74       2.3192      0.00000
     75       2.3464      0.00000
     76       3.0856      0.00000
     77       3.1849      0.00000
     78       4.4885      0.00000
     79       4.8376      0.00000
     80       5.0161      0.00000
     81       5.0570      0.00000
     82       5.7915      0.00000
     83       6.2833      0.00000
     84       7.0495      0.00000
     85       7.4177      0.00000
     86       7.5947      0.00000
     87       7.6550      0.00000
     88       7.6576      0.00000
     89       7.7314      0.00000
     90       8.1279      0.00000
     91       8.1853      0.00000
     92       8.2028      0.00000
     93       8.3776      0.00000
     94       8.9049      0.00000
     95       9.0988      0.00000
     96       9.5924      0.00000
     97       9.6699      0.00000
     98       9.6969      0.00000
     99       9.7936      0.00000
    100      10.0104      0.00000
    101      10.1186      0.00000
    102      10.1880      0.00000
    103      10.5624      0.00000
    104      10.7734      0.00000
    105      10.9591      0.00000
    106      11.1795      0.00000
    107      11.6318      0.00000
    108      11.6696      0.00000
    109      11.9179      0.00000
    110      12.2601      0.00000
    111      12.4966      0.00000
    112      12.6274      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9759      1.00000
      2     -16.2483      1.00000
      3      -8.1942      1.00000
      4      -7.1541      1.00000
      5      -7.1122      1.00000
      6      -6.1636      1.00000
      7      -5.8955      1.00000
      8      -5.8385      1.00000
      9      -5.5500      1.00000
     10      -5.4519      1.00000
     11      -5.3784      1.00000
     12      -5.2915      1.00000
     13      -5.2797      1.00000
     14      -5.1218      1.00000
     15      -5.0737      1.00000
     16      -4.7640      1.00000
     17      -4.7259      1.00000
     18      -4.5400      1.00000
     19      -4.4929      1.00000
     20      -4.4117      1.00000
     21      -4.3831      1.00000
     22      -4.1021      1.00000
     23      -3.9846      1.00000
     24      -3.9470      1.00000
     25      -3.9170      1.00000
     26      -3.8778      1.00000
     27      -3.7771      1.00000
     28      -3.6114      1.00000
     29      -3.4823      1.00000
     30      -3.3963      1.00000
     31      -3.2608      1.00000
     32      -3.1835      1.00000
     33      -3.1489      1.00000
     34      -3.0897      1.00000
     35      -3.0002      1.00000
     36      -2.8409      1.00000
     37      -2.8137      1.00000
     38      -2.7648      1.00000
     39      -2.7408      1.00000
     40      -2.7209      1.00000
     41      -2.6921      1.00000
     42      -2.5571      1.00000
     43      -2.4605      1.00000
     44      -2.3596      1.00000
     45      -2.2645      1.00000
     46      -1.9244      1.00000
     47      -1.8795      1.00000
     48      -1.8538      1.00000
     49      -1.7932      1.00000
     50      -1.7330      1.00000
     51      -1.6011      1.00000
     52      -1.5472      1.00000
     53      -1.4895      1.00000
     54      -1.4270      1.00000
     55      -1.4096      1.00000
     56      -1.3434      1.00000
     57      -1.2372      1.00000
     58      -1.0966      1.00000
     59      -1.0542      1.00000
     60      -0.6624      1.00000
     61      -0.6225      1.00000
     62      -0.6047      1.00000
     63      -0.5531      1.00000
     64      -0.4109      1.00000
     65      -0.2298      1.00000
     66      -0.0081      1.00000
     67       0.0674      1.00000
     68       0.1787      0.95977
     69       0.3129      0.02040
     70       0.3936      0.00001
     71       0.7032      0.00000
     72       1.7085      0.00000
     73       2.2739      0.00000
     74       2.3362      0.00000
     75       2.3538      0.00000
     76       3.1358      0.00000
     77       3.1743      0.00000
     78       4.2839      0.00000
     79       4.7897      0.00000
     80       4.9515      0.00000
     81       5.1146      0.00000
     82       5.8229      0.00000
     83       6.4060      0.00000
     84       6.8659      0.00000
     85       7.4336      0.00000
     86       7.5981      0.00000
     87       7.6855      0.00000
     88       7.7165      0.00000
     89       7.7249      0.00000
     90       8.0074      0.00000
     91       8.1599      0.00000
     92       8.2240      0.00000
     93       8.5064      0.00000
     94       8.8418      0.00000
     95       9.1810      0.00000
     96       9.5509      0.00000
     97       9.6543      0.00000
     98       9.6898      0.00000
     99       9.7806      0.00000
    100       9.9967      0.00000
    101      10.1011      0.00000
    102      10.3407      0.00000
    103      10.5548      0.00000
    104      10.7893      0.00000
    105      11.0181      0.00000
    106      11.2995      0.00000
    107      11.5121      0.00000
    108      11.7978      0.00000
    109      11.9461      0.00000
    110      12.2977      0.00000
    111      12.5862      0.00000
    112      12.6656      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9763      1.00000
      2     -16.2447      1.00000
      3      -8.2095      1.00000
      4      -7.1483      1.00000
      5      -7.1194      1.00000
      6      -6.1753      1.00000
      7      -5.8809      1.00000
      8      -5.8399      1.00000
      9      -5.6129      1.00000
     10      -5.4538      1.00000
     11      -5.3693      1.00000
     12      -5.2805      1.00000
     13      -5.2566      1.00000
     14      -5.0964      1.00000
     15      -5.0604      1.00000
     16      -4.7658      1.00000
     17      -4.7280      1.00000
     18      -4.5568      1.00000
     19      -4.5055      1.00000
     20      -4.4177      1.00000
     21      -4.3756      1.00000
     22      -4.0683      1.00000
     23      -4.0045      1.00000
     24      -3.9392      1.00000
     25      -3.9270      1.00000
     26      -3.8606      1.00000
     27      -3.7911      1.00000
     28      -3.5833      1.00000
     29      -3.4887      1.00000
     30      -3.3817      1.00000
     31      -3.2554      1.00000
     32      -3.1759      1.00000
     33      -3.1426      1.00000
     34      -3.0793      1.00000
     35      -2.9935      1.00000
     36      -2.8396      1.00000
     37      -2.8257      1.00000
     38      -2.8096      1.00000
     39      -2.7408      1.00000
     40      -2.7241      1.00000
     41      -2.6997      1.00000
     42      -2.5575      1.00000
     43      -2.4501      1.00000
     44      -2.3664      1.00000
     45      -2.2676      1.00000
     46      -2.0046      1.00000
     47      -1.8908      1.00000
     48      -1.8584      1.00000
     49      -1.8149      1.00000
     50      -1.6486      1.00000
     51      -1.5940      1.00000
     52      -1.5334      1.00000
     53      -1.5212      1.00000
     54      -1.4230      1.00000
     55      -1.3670      1.00000
     56      -1.3608      1.00000
     57      -1.2313      1.00000
     58      -1.0973      1.00000
     59      -1.0340      1.00000
     60      -0.6932      1.00000
     61      -0.6380      1.00000
     62      -0.5876      1.00000
     63      -0.5363      1.00000
     64      -0.3728      1.00000
     65      -0.2725      1.00000
     66       0.0086      1.00000
     67       0.0697      1.00000
     68       0.1895      0.92545
     69       0.3273      0.00708
     70       0.3924      0.00001
     71       0.6783      0.00000
     72       1.7499      0.00000
     73       2.2181      0.00000
     74       2.3184      0.00000
     75       2.3521      0.00000
     76       3.1144      0.00000
     77       3.1875      0.00000
     78       4.4260      0.00000
     79       4.7050      0.00000
     80       4.9546      0.00000
     81       5.1445      0.00000
     82       5.6900      0.00000
     83       6.3671      0.00000
     84       6.9709      0.00000
     85       7.4990      0.00000
     86       7.5428      0.00000
     87       7.6407      0.00000
     88       7.6846      0.00000
     89       7.7478      0.00000
     90       8.0811      0.00000
     91       8.1850      0.00000
     92       8.2169      0.00000
     93       8.5565      0.00000
     94       8.9473      0.00000
     95       9.1404      0.00000
     96       9.5246      0.00000
     97       9.6660      0.00000
     98       9.7977      0.00000
     99       9.8431      0.00000
    100      10.0151      0.00000
    101      10.0683      0.00000
    102      10.3711      0.00000
    103      10.5362      0.00000
    104      10.8263      0.00000
    105      11.1070      0.00000
    106      11.3201      0.00000
    107      11.5544      0.00000
    108      11.6579      0.00000
    109      11.7533      0.00000
    110      12.2558      0.00000
    111      12.5355      0.00000
    112      12.6350      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.043  -0.188  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.077  -0.072  -0.202  -0.003  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.077   4.489   0.112  -0.027   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.020   0.018  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.681  -0.051   0.049   0.020   0.002   2.632   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.050  -2.938  -0.071   0.018  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.609   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.025   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.054  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.004   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.035         0.037
    CHARGE:  cpu time      0.3792: real time      0.3793
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.9533: real time      1.9537
    STRESS:  cpu time      3.3956: real time      3.3991
    FORCOR:  cpu time      0.0445: real time      0.0445
    FORHAR:  cpu time      0.0103: real time      0.0103
    MIXING:  cpu time      0.0838: real time      0.0839
    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   289.56963   289.56963   289.56963
  Ewald   35310.02146 35302.44930-42090.91361   129.01348   103.49710   100.77707
  Hartree 37500.50477 37517.99310-36580.81263    77.15900    53.51996    48.03730
  E(xc)    -592.07274  -592.21439  -598.17125     0.18019     0.20872     0.21792
  Local  -75128.77612-75146.20804 76227.57862  -192.53886  -145.33072  -136.01724
  n-local    -3.40765    -2.08283    -3.83875     3.94721     1.37029     1.35631
  augment   629.34145   629.14382   672.96714    -2.50329    -1.16100    -1.53104
  Kinetic  1975.39178  1981.68462  2093.56917   -15.59639   -12.00517   -12.90861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42742   -19.66477     9.94833    -0.33867     0.09918    -0.06830
  in kB     -56.97438   -57.67046    29.17526    -0.99320     0.29085    -0.20031
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.356E-01 0.192E+04   -.140E+00 -.460E-01 -.192E+04   0.944E-02 0.542E-02 -.120E+01   -.450E-03 -.106E-03 0.769E-03
   -.673E-01 0.825E-01 0.192E+04   0.139E+00 -.874E-01 -.192E+04   -.567E-01 0.405E-02 -.110E+01   0.446E-03 -.482E-03 0.111E-02
   0.768E-01 -.108E+00 0.192E+04   -.372E-01 0.148E+00 -.192E+04   -.180E-01 -.319E-01 -.127E+01   -.326E-03 0.540E-03 0.627E-03
   -.717E-02 0.553E-02 0.192E+04   0.343E-01 -.140E-01 -.192E+04   -.387E-01 0.849E-03 -.207E+01   0.327E-03 0.268E-04 0.133E-02
   0.494E+00 0.244E+01 0.216E+03   -.502E+00 -.275E+01 -.215E+03   0.214E-01 0.265E+00 0.101E+01   -.715E-04 -.134E-03 -.430E-03
   0.474E+00 -.930E+00 0.216E+03   -.427E+00 0.905E+00 -.216E+03   -.597E-01 0.500E-01 0.105E+01   0.697E-04 0.123E-03 -.700E-03
   -.257E+01 -.681E+00 0.214E+03   0.287E+01 0.895E+00 -.214E+03   -.259E+00 -.244E+00 0.100E+01   0.181E-03 -.450E-05 -.662E-03
   0.340E+01 -.698E+00 0.216E+03   -.361E+01 0.833E+00 -.215E+03   0.152E+00 -.111E+00 0.999E+00   -.183E-03 -.850E-04 -.560E-03
   0.155E+02 0.126E+02 -.133E+04   -.155E+02 -.126E+02 0.134E+04   -.267E-01 -.571E-01 -.109E+01   -.414E-03 0.312E-02 -.119E-02
   -.132E+02 0.446E+01 -.145E+04   0.131E+02 -.454E+01 0.145E+04   0.739E-01 0.849E-01 0.356E+00   0.949E-04 0.157E-02 -.851E-03
   -.784E+01 -.175E+02 -.145E+04   0.778E+01 0.177E+02 0.145E+04   0.604E-01 -.170E+00 0.116E+01   -.565E-03 0.225E-02 -.176E-02
   0.578E+01 -.702E+00 -.146E+04   -.574E+01 0.707E+00 0.146E+04   -.413E-01 -.230E-02 0.771E+00   0.334E-03 0.203E-02 -.133E-02
   0.122E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.660E+01   -.557E-03 -.803E-03 -.839E-03
   -.710E+02 -.162E+03 -.135E+04   0.536E+02 0.204E+03 0.136E+04   0.174E+02 -.414E+02 -.155E+02   -.293E-03 -.145E-02 -.131E-02
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.327E+01 -.291E+00   0.141E-08 -.628E-04 -.124E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.990E+01 0.228E+02   0.000E+00 0.178E-13 -.142E-11   0.336E+02 -.991E+01 -.228E+02   -.141E-02 0.652E-02 -.592E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005072     -0.005086     -1.022928
      4.15779      0.80017      8.00000         0.015054     -0.001358     -0.937870
      2.77186      3.20067      8.00000         0.021292      0.007810     -1.058687
      5.54372      3.20067      8.00000        -0.011191     -0.007587     -1.480750
      5.54372      1.60033     10.26321         0.013548     -0.040456      1.196487
      2.77186      1.60033     10.26321        -0.012708      0.024627      1.007997
      6.92965      4.00083     10.26321         0.043261     -0.029947      1.179551
      4.15779      4.00083     10.26321        -0.058163      0.024629      1.116780
      8.26855      4.80326     12.75430         0.000259      0.004318     -0.000629
      5.49952      4.79742     12.66135        -0.000644      0.003633      0.000173
      6.88136      2.39876     12.67691        -0.000658      0.004725      0.000316
      4.11417      2.40126     12.66529        -0.000383      0.004983      0.000218
      8.24547      4.70981     14.77645        -0.001805      0.005582     -0.000329
      0.71597      0.91843     15.39395        -0.002464      0.002876      0.000123
      1.61254      0.50539     15.41959        -0.000326      0.001253     -0.000451
 -----------------------------------------------------------------------------------
    total drift:                               -0.000781      0.000542     -0.000396


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73818758 eV

  energy  without entropy=      -84.71408093  energy(sigma->0) =      -84.72613426
 d Force =-0.2364169E-04[-0.239E-04,-0.233E-04]  d Energy =-0.2196762E-04-0.167E-05
 d Force =-0.7146695E+00[-0.715E+00,-0.715E+00]  d Ewald  =-0.7146683E+00-0.120E-05
 


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


    POTLOK:  cpu time      2.3417: real time      2.3423


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 169.6571
 eigenvalue spectrum of G is157.0571 32.7886319.1256


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


      MLFF:  cpu time      0.0008: real time      0.0016
    WAVPRE:  cpu time      0.2968: real time      0.2971
    FEWALD:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.3005: real time      0.3006
     LOOP+:  cpu time     38.7898: real time     38.8145


--------------------------------------- Ionic step       32  -------------------------------------------




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


    POTLOK:  cpu time      0.0910: real time      0.0910
    SETDIJ:  cpu time      2.2129: real time      2.2135
     EDDAV:  cpu time      1.2791: real time      1.2795
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2706: real time      0.2706
    MIXING:  cpu time      0.0779: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      3.9321: real time      3.9333

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4733117E-04  (-0.6007085E-02)
 number of electron     133.0000013 magnetization       1.1229240
 augmentation part       38.4829546 magnetization       0.5796119

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010295 electrons x Angstroem
 Tr[quadrupol]      -643.560418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.237138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53485E-02    rms(broyden)= 0.53312E-02
  rms(prec ) = 0.54320E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80675351
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.60890177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70761198
  PAW double counting   =     11454.28821512   -11149.76098347
  entropy T*S    EENTRO =        -0.02411298
  eigenvalues    EBANDS =      -484.18187833
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73814016 eV

  energy without entropy =      -84.71402718  energy(sigma->0) =      -84.72608367


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      2.1957: real time      2.1963
     EDDAV:  cpu time      1.3488: real time      1.3501
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2737: real time      0.2749
    MIXING:  cpu time      0.0676: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time      3.9953: real time      3.9986

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.8309457E-04  (-0.9495698E-04)
 number of electron     133.0000013 magnetization       1.1229173
 augmentation part       38.4829069 magnetization       0.5798035

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010282 electrons x Angstroem
 Tr[quadrupol]      -643.560260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.236838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25330E-02    rms(broyden)= 0.25310E-02
  rms(prec ) = 0.26167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0996
  1.0996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80645451
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.59723185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70705236
  PAW double counting   =     11454.31980017   -11149.79264765
  entropy T*S    EENTRO =        -0.02410521
  eigenvalues    EBANDS =      -484.19270136
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822325 eV

  energy without entropy =      -84.71411805  energy(sigma->0) =      -84.72617065


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1131: real time      0.1135
    SETDIJ:  cpu time      2.2169: real time      2.2179
     EDDAV:  cpu time      1.3690: real time      1.3714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3221: real time      0.3222
    MIXING:  cpu time      0.0694: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time      4.0912: real time      4.0950

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1081520E-05  (-0.2241509E-05)
 number of electron     133.0000013 magnetization       1.1230220
 augmentation part       38.4829192 magnetization       0.5793920

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010138 electrons x Angstroem
 Tr[quadrupol]      -643.559398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.233529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17383E-02    rms(broyden)= 0.17382E-02
  rms(prec ) = 0.18421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9956
  1.3678  0.6233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80314528
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.58413427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70728471
  PAW double counting   =     11454.29386494   -11149.76669323
  entropy T*S    EENTRO =        -0.02412721
  eigenvalues    EBANDS =      -484.20271818
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822217 eV

  energy without entropy =      -84.71409496  energy(sigma->0) =      -84.72615857


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1043: real time      0.1044
    SETDIJ:  cpu time      2.2050: real time      2.2071
     EDDAV:  cpu time      1.3491: real time      1.3496
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2662: real time      0.2671
    MIXING:  cpu time      0.0684: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time      3.9937: real time      3.9972

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1448650E-05  (-0.2452692E-05)
 number of electron     133.0000013 magnetization       1.1230115
 augmentation part       38.4828623 magnetization       0.5803076

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010466 electrons x Angstroem
 Tr[quadrupol]      -643.559593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.241065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19086E-02    rms(broyden)= 0.19086E-02
  rms(prec ) = 0.22705E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0993
  2.0661  0.9091  0.3229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81068033
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.58177108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70707114
  PAW double counting   =     11454.30464894   -11149.77739701
  entropy T*S    EENTRO =        -0.02409409
  eigenvalues    EBANDS =      -484.21251764
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822362 eV

  energy without entropy =      -84.71412953  energy(sigma->0) =      -84.72617658


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.1569: real time      2.1574
     EDDAV:  cpu time      1.3403: real time      1.3406
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2661: real time      0.2662
    MIXING:  cpu time      0.0692: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time      3.9348: real time      3.9358

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1915309E-05  (-0.3881326E-05)
 number of electron     133.0000013 magnetization       1.1230099
 augmentation part       38.4828694 magnetization       0.5798140

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009768 electrons x Angstroem
 Tr[quadrupol]      -643.558845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.225003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14972E-02    rms(broyden)= 0.14971E-02
  rms(prec ) = 0.21794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9374
  2.2406  0.9298  0.3413  0.2378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79462071
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.57917190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70712982
  PAW double counting   =     11454.30043338   -11149.77317500
  entropy T*S    EENTRO =        -0.02408465
  eigenvalues    EBANDS =      -484.19913367
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822554 eV

  energy without entropy =      -84.71414088  energy(sigma->0) =      -84.72618321


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.0996
    SETDIJ:  cpu time      2.1518: real time      2.1524
     EDDAV:  cpu time      1.2971: real time      1.2974
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2661: real time      0.2661
    MIXING:  cpu time      0.0703: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time      3.8855: real time      3.8865

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3695939E-05  (-0.1856911E-05)
 number of electron     133.0000013 magnetization       1.1230386
 augmentation part       38.4829083 magnetization       0.5796279

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010216 electrons x Angstroem
 Tr[quadrupol]      -643.558791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54070E-03    rms(broyden)= 0.54059E-03
  rms(prec ) = 0.63545E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8700
  2.3514  0.9346  0.5634  0.3239  0.1770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80494127
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.56735988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70700651
  PAW double counting   =     11454.29587209   -11149.76855111
  entropy T*S    EENTRO =        -0.02412712
  eigenvalues    EBANDS =      -484.22115938
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822184 eV

  energy without entropy =      -84.71409472  energy(sigma->0) =      -84.72615828


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0984: real time      0.0986
    SETDIJ:  cpu time      2.1530: real time      2.1537
     EDDAV:  cpu time      1.3179: real time      1.3183
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2685: real time      0.2685
    MIXING:  cpu time      0.0862: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time      3.9246: real time      3.9258

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3144523E-06  (-0.1250067E-06)
 number of electron     133.0000013 magnetization       1.1230451
 augmentation part       38.4828891 magnetization       0.5798240

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010134 electrons x Angstroem
 Tr[quadrupol]      -643.558714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.233428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21999E-03    rms(broyden)= 0.21999E-03
  rms(prec ) = 0.23551E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8337
  2.3739  0.8619  0.8619  0.4040  0.3179  0.1823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80304444
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.56776811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70698443
  PAW double counting   =     11454.29756025   -11149.77020760
  entropy T*S    EENTRO =        -0.02410831
  eigenvalues    EBANDS =      -484.21888242
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822153 eV

  energy without entropy =      -84.71411322  energy(sigma->0) =      -84.72616737


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




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1097
    SETDIJ:  cpu time      2.1880: real time      2.1886
     EDDAV:  cpu time      1.0482: real time      1.0484
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2695: real time      0.2696
    MIXING:  cpu time      0.0877: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time      3.7037: real time      3.7047

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1391600E-06  (-0.1222888E-07)
 number of electron     133.0000013 magnetization       1.1230655
 augmentation part       38.4828997 magnetization       0.5797660

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010101 electrons x Angstroem
 Tr[quadrupol]      -643.558505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.232674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11226E-03    rms(broyden)= 0.11225E-03
  rms(prec ) = 0.12756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8408
  2.3740  1.0031  1.0031  0.6332  0.3781  0.3105  0.1833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80229030
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.56399584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70699575
  PAW double counting   =     11454.29629314   -11149.76894896
  entropy T*S    EENTRO =        -0.02411192
  eigenvalues    EBANDS =      -484.22189992
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822167 eV

  energy without entropy =      -84.71410975  energy(sigma->0) =      -84.72616571


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




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.1917: real time      2.1921
     EDDAV:  cpu time      1.0656: real time      1.0658
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3691: real time      3.3698

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.7660128E-07  (-0.4753819E-08)
 number of electron     133.0000013 magnetization       1.1230655
 augmentation part       38.4828997 magnetization       0.5797660

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010085 electrons x Angstroem
 Tr[quadrupol]      -643.558354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.232299 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80191596
  Ewald energy   TEWEN  =     28521.45919643
  -Hartree energ DENC   =    -38437.56150218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70698090
  PAW double counting   =     11454.29664337   -11149.76929536
  entropy T*S    EENTRO =        -0.02411104
  eigenvalues    EBANDS =      -484.22400917
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73822174 eV

  energy without entropy =      -84.71411070  energy(sigma->0) =      -84.72616622


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




 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 -73.5501       2 -73.5684       3 -73.5677       4 -73.5801       5 -73.9413
       6 -73.7791       7 -73.9294       8 -73.9438       9 -74.4343      10 -73.4705
      11 -73.5023      12 -73.4441      13 -76.5441      14 -76.9595      15 -39.8235
 
 
 
 E-fermi :   0.2402     XC(G=0):  -5.8404     alpha+bet : -5.8265

 val. band max:        0.2186947399   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2403467505   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216520106
 Fermi energy:         0.2402461545

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9849      1.00000
      2     -16.2505      1.00000
      3      -9.0130      1.00000
      4      -8.1983      1.00000
      5      -7.3777      1.00000
      6      -6.8953      1.00000
      7      -6.4405      1.00000
      8      -6.4016      1.00000
      9      -6.3937      1.00000
     10      -6.2345      1.00000
     11      -6.1724      1.00000
     12      -6.1684      1.00000
     13      -6.0230      1.00000
     14      -5.7648      1.00000
     15      -5.7384      1.00000
     16      -5.7163      1.00000
     17      -5.6703      1.00000
     18      -5.5534      1.00000
     19      -5.5187      1.00000
     20      -5.3642      1.00000
     21      -4.2151      1.00000
     22      -3.9954      1.00000
     23      -3.9636      1.00000
     24      -3.7942      1.00000
     25      -3.7778      1.00000
     26      -3.7453      1.00000
     27      -3.5886      1.00000
     28      -3.4582      1.00000
     29      -3.4564      1.00000
     30      -3.1468      1.00000
     31      -3.1358      1.00000
     32      -3.0288      1.00000
     33      -3.0240      1.00000
     34      -2.9460      1.00000
     35      -2.7256      1.00000
     36      -2.7028      1.00000
     37      -2.6613      1.00000
     38      -2.5106      1.00000
     39      -2.2181      1.00000
     40      -2.0895      1.00000
     41      -1.9819      1.00000
     42      -1.4926      1.00000
     43      -1.3387      1.00000
     44      -1.2495      1.00000
     45      -1.2466      1.00000
     46      -1.2060      1.00000
     47      -1.1992      1.00000
     48      -1.1681      1.00000
     49      -1.0047      1.00000
     50      -0.8503      1.00000
     51      -0.6116      1.00000
     52      -0.5369      1.00000
     53      -0.3877      1.00000
     54      -0.2011      1.00000
     55      -0.1746      1.00000
     56      -0.0903      1.00000
     57      -0.0259      1.00000
     58      -0.0200      1.00000
     59       0.0437      1.00000
     60       0.0774      1.00000
     61       0.2187      0.72893
     62       0.2403      0.49886
     63       0.2501      0.38996
     64       0.4167      0.00000
     65       0.4255      0.00000
     66       0.5055      0.00000
     67       0.5652      0.00000
     68       0.5673      0.00000
     69       0.5699      0.00000
     70       0.6319      0.00000
     71       1.1609      0.00000
     72       1.2409      0.00000
     73       1.3623      0.00000
     74       1.6542      0.00000
     75       2.7454      0.00000
     76       2.8843      0.00000
     77       2.9390      0.00000
     78       2.9703      0.00000
     79       2.9777      0.00000
     80       3.0152      0.00000
     81       4.5464      0.00000
     82       5.4597      0.00000
     83       5.8463      0.00000
     84       5.9856      0.00000
     85       6.0552      0.00000
     86       6.1413      0.00000
     87       6.2367      0.00000
     88       6.3030      0.00000
     89       6.5053      0.00000
     90       6.5939      0.00000
     91       6.9981      0.00000
     92       7.0623      0.00000
     93       7.8351      0.00000
     94       7.9810      0.00000
     95       8.6999      0.00000
     96       9.3604      0.00000
     97       9.6692      0.00000
     98       9.9763      0.00000
     99      10.0962      0.00000
    100      10.5229      0.00000
    101      10.7926      0.00000
    102      10.9095      0.00000
    103      11.0335      0.00000
    104      11.2454      0.00000
    105      11.3072      0.00000
    106      11.3161      0.00000
    107      11.3861      0.00000
    108      11.7003      0.00000
    109      11.8104      0.00000
    110      11.9832      0.00000
    111      12.1664      0.00000
    112      12.2373      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9840      1.00000
      2     -16.2532      1.00000
      3      -8.2223      1.00000
      4      -7.1867      1.00000
      5      -7.1362      1.00000
      6      -6.2227      1.00000
      7      -5.9124      1.00000
      8      -5.8067      1.00000
      9      -5.6631      1.00000
     10      -5.5309      1.00000
     11      -5.4461      1.00000
     12      -5.3306      1.00000
     13      -5.2952      1.00000
     14      -5.1545      1.00000
     15      -5.0994      1.00000
     16      -4.8525      1.00000
     17      -4.8295      1.00000
     18      -4.6101      1.00000
     19      -4.5375      1.00000
     20      -4.4398      1.00000
     21      -4.4116      1.00000
     22      -4.1046      1.00000
     23      -4.0704      1.00000
     24      -4.0084      1.00000
     25      -3.9716      1.00000
     26      -3.8910      1.00000
     27      -3.8420      1.00000
     28      -3.6095      1.00000
     29      -3.5307      1.00000
     30      -3.4123      1.00000
     31      -3.2683      1.00000
     32      -3.2058      1.00000
     33      -3.1682      1.00000
     34      -3.1111      1.00000
     35      -3.0193      1.00000
     36      -2.9391      1.00000
     37      -2.8783      1.00000
     38      -2.8453      1.00000
     39      -2.7785      1.00000
     40      -2.7451      1.00000
     41      -2.7182      1.00000
     42      -2.6130      1.00000
     43      -2.4772      1.00000
     44      -2.4359      1.00000
     45      -2.3613      1.00000
     46      -2.0666      1.00000
     47      -1.9872      1.00000
     48      -1.9746      1.00000
     49      -1.8886      1.00000
     50      -1.7002      1.00000
     51      -1.6701      1.00000
     52      -1.5680      1.00000
     53      -1.5613      1.00000
     54      -1.4575      1.00000
     55      -1.4111      1.00000
     56      -1.2938      1.00000
     57      -1.2741      1.00000
     58      -1.1469      1.00000
     59      -0.9778      1.00000
     60      -0.8375      1.00000
     61      -0.7339      1.00000
     62      -0.6597      1.00000
     63      -0.5989      1.00000
     64      -0.4240      1.00000
     65      -0.3061      1.00000
     66      -0.0414      1.00000
     67      -0.0090      1.00000
     68       0.1339      0.99868
     69       0.2175      0.74027
     70       0.2874      0.09126
     71       0.6726      0.00000
     72       1.6264      0.00000
     73       2.1807      0.00000
     74       2.2461      0.00000
     75       2.2844      0.00000
     76       3.0635      0.00000
     77       3.1483      0.00000
     78       4.4676      0.00000
     79       4.8157      0.00000
     80       4.9808      0.00000
     81       5.0279      0.00000
     82       5.7613      0.00000
     83       6.2761      0.00000
     84       7.0430      0.00000
     85       7.4092      0.00000
     86       7.5582      0.00000
     87       7.6289      0.00000
     88       7.6463      0.00000
     89       7.7183      0.00000
     90       8.1144      0.00000
     91       8.1664      0.00000
     92       8.1888      0.00000
     93       8.3549      0.00000
     94       8.8773      0.00000
     95       9.0841      0.00000
     96       9.5827      0.00000
     97       9.6567      0.00000
     98       9.6849      0.00000
     99       9.7753      0.00000
    100      10.0003      0.00000
    101      10.1097      0.00000
    102      10.1773      0.00000
    103      10.5522      0.00000
    104      10.7595      0.00000
    105      10.9536      0.00000
    106      11.1740      0.00000
    107      11.6193      0.00000
    108      11.6581      0.00000
    109      11.9071      0.00000
    110      12.2440      0.00000
    111      12.4792      0.00000
    112      12.6164      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9834      1.00000
      2     -16.2594      1.00000
      3      -8.2003      1.00000
      4      -7.1733      1.00000
      5      -7.1341      1.00000
      6      -6.1741      1.00000
      7      -5.9163      1.00000
      8      -5.8561      1.00000
      9      -5.5793      1.00000
     10      -5.4943      1.00000
     11      -5.4385      1.00000
     12      -5.3269      1.00000
     13      -5.3250      1.00000
     14      -5.1647      1.00000
     15      -5.1193      1.00000
     16      -4.8512      1.00000
     17      -4.8305      1.00000
     18      -4.5942      1.00000
     19      -4.5389      1.00000
     20      -4.4478      1.00000
     21      -4.4214      1.00000
     22      -4.1284      1.00000
     23      -4.0492      1.00000
     24      -4.0169      1.00000
     25      -3.9622      1.00000
     26      -3.9394      1.00000
     27      -3.8441      1.00000
     28      -3.6550      1.00000
     29      -3.5293      1.00000
     30      -3.4431      1.00000
     31      -3.2857      1.00000
     32      -3.2168      1.00000
     33      -3.1994      1.00000
     34      -3.1425      1.00000
     35      -3.0294      1.00000
     36      -2.8836      1.00000
     37      -2.8495      1.00000
     38      -2.8002      1.00000
     39      -2.7753      1.00000
     40      -2.7519      1.00000
     41      -2.7271      1.00000
     42      -2.5999      1.00000
     43      -2.5034      1.00000
     44      -2.4258      1.00000
     45      -2.3402      1.00000
     46      -2.0073      1.00000
     47      -1.9867      1.00000
     48      -1.9323      1.00000
     49      -1.8249      1.00000
     50      -1.7725      1.00000
     51      -1.6548      1.00000
     52      -1.5701      1.00000
     53      -1.5496      1.00000
     54      -1.4670      1.00000
     55      -1.4441      1.00000
     56      -1.3934      1.00000
     57      -1.2863      1.00000
     58      -1.1527      1.00000
     59      -1.1119      1.00000
     60      -0.7195      1.00000
     61      -0.7066      1.00000
     62      -0.6554      1.00000
     63      -0.6008      1.00000
     64      -0.4676      1.00000
     65      -0.2905      1.00000
     66      -0.0555      1.00000
     67       0.0046      1.00000
     68       0.1115      0.99986
     69       0.1915      0.91623
     70       0.3085      0.02676
     71       0.6433      0.00000
     72       1.6579      0.00000
     73       2.2191      0.00000
     74       2.2672      0.00000
     75       2.2960      0.00000
     76       3.1061      0.00000
     77       3.1466      0.00000
     78       4.2695      0.00000
     79       4.7636      0.00000
     80       4.9153      0.00000
     81       5.0836      0.00000
     82       5.7965      0.00000
     83       6.3955      0.00000
     84       6.8593      0.00000
     85       7.4246      0.00000
     86       7.5898      0.00000
     87       7.6475      0.00000
     88       7.6878      0.00000
     89       7.7138      0.00000
     90       7.9977      0.00000
     91       8.1377      0.00000
     92       8.2046      0.00000
     93       8.4836      0.00000
     94       8.8162      0.00000
     95       9.1671      0.00000
     96       9.5416      0.00000
     97       9.6398      0.00000
     98       9.6746      0.00000
     99       9.7651      0.00000
    100       9.9889      0.00000
    101      10.0883      0.00000
    102      10.3338      0.00000
    103      10.5476      0.00000
    104      10.7752      0.00000
    105      11.0116      0.00000
    106      11.2934      0.00000
    107      11.5008      0.00000
    108      11.7856      0.00000
    109      11.9337      0.00000
    110      12.2814      0.00000
    111      12.5764      0.00000
    112      12.6546      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9838      1.00000
      2     -16.2558      1.00000
      3      -8.2155      1.00000
      4      -7.1686      1.00000
      5      -7.1407      1.00000
      6      -6.1856      1.00000
      7      -5.8971      1.00000
      8      -5.8656      1.00000
      9      -5.6368      1.00000
     10      -5.5082      1.00000
     11      -5.4203      1.00000
     12      -5.3259      1.00000
     13      -5.2934      1.00000
     14      -5.1412      1.00000
     15      -5.1033      1.00000
     16      -4.8518      1.00000
     17      -4.8286      1.00000
     18      -4.6161      1.00000
     19      -4.5469      1.00000
     20      -4.4519      1.00000
     21      -4.4135      1.00000
     22      -4.0983      1.00000
     23      -4.0748      1.00000
     24      -4.0114      1.00000
     25      -3.9678      1.00000
     26      -3.9191      1.00000
     27      -3.8580      1.00000
     28      -3.6248      1.00000
     29      -3.5413      1.00000
     30      -3.4257      1.00000
     31      -3.2839      1.00000
     32      -3.2112      1.00000
     33      -3.1867      1.00000
     34      -3.1324      1.00000
     35      -3.0210      1.00000
     36      -2.8815      1.00000
     37      -2.8602      1.00000
     38      -2.8409      1.00000
     39      -2.7777      1.00000
     40      -2.7592      1.00000
     41      -2.7325      1.00000
     42      -2.6032      1.00000
     43      -2.4942      1.00000
     44      -2.4344      1.00000
     45      -2.3421      1.00000
     46      -2.0586      1.00000
     47      -1.9859      1.00000
     48      -1.9717      1.00000
     49      -1.8486      1.00000
     50      -1.6947      1.00000
     51      -1.6384      1.00000
     52      -1.5856      1.00000
     53      -1.5602      1.00000
     54      -1.4581      1.00000
     55      -1.4216      1.00000
     56      -1.3931      1.00000
     57      -1.2818      1.00000
     58      -1.1551      1.00000
     59      -1.0902      1.00000
     60      -0.7512      1.00000
     61      -0.6997      1.00000
     62      -0.6422      1.00000
     63      -0.5959      1.00000
     64      -0.4346      1.00000
     65      -0.3334      1.00000
     66      -0.0424      1.00000
     67       0.0097      1.00000
     68       0.1217      0.99960
     69       0.2082      0.81768
     70       0.3029      0.03819
     71       0.6259      0.00000
     72       1.6993      0.00000
     73       2.1754      0.00000
     74       2.2381      0.00000
     75       2.2912      0.00000
     76       3.0884      0.00000
     77       3.1559      0.00000
     78       4.4086      0.00000
     79       4.6789      0.00000
     80       4.9250      0.00000
     81       5.1175      0.00000
     82       5.6576      0.00000
     83       6.3549      0.00000
     84       6.9640      0.00000
     85       7.4899      0.00000
     86       7.5347      0.00000
     87       7.6064      0.00000
     88       7.6579      0.00000
     89       7.7351      0.00000
     90       8.0717      0.00000
     91       8.1647      0.00000
     92       8.1935      0.00000
     93       8.5322      0.00000
     94       8.9203      0.00000
     95       9.1320      0.00000
     96       9.5088      0.00000
     97       9.6475      0.00000
     98       9.7864      0.00000
     99       9.8294      0.00000
    100       9.9987      0.00000
    101      10.0603      0.00000
    102      10.3667      0.00000
    103      10.5266      0.00000
    104      10.8131      0.00000
    105      11.1001      0.00000
    106      11.3136      0.00000
    107      11.5451      0.00000
    108      11.6463      0.00000
    109      11.7416      0.00000
    110      12.2382      0.00000
    111      12.5198      0.00000
    112      12.6245      0.00000
 Fermi energy:         0.2402461545

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9780      1.00000
      2     -16.2390      1.00000
      3      -8.9978      1.00000
      4      -8.1923      1.00000
      5      -7.3704      1.00000
      6      -6.8499      1.00000
      7      -6.3729      1.00000
      8      -6.3191      1.00000
      9      -6.3069      1.00000
     10      -6.2038      1.00000
     11      -6.1405      1.00000
     12      -6.1354      1.00000
     13      -6.0015      1.00000
     14      -5.7437      1.00000
     15      -5.7196      1.00000
     16      -5.6844      1.00000
     17      -5.6509      1.00000
     18      -5.4965      1.00000
     19      -5.4633      1.00000
     20      -5.3286      1.00000
     21      -4.1975      1.00000
     22      -3.9726      1.00000
     23      -3.9412      1.00000
     24      -3.7310      1.00000
     25      -3.7166      1.00000
     26      -3.6799      1.00000
     27      -3.5024      1.00000
     28      -3.3407      1.00000
     29      -3.3370      1.00000
     30      -3.0999      1.00000
     31      -3.0842      1.00000
     32      -2.9982      1.00000
     33      -2.9962      1.00000
     34      -2.9045      1.00000
     35      -2.6623      1.00000
     36      -2.6332      1.00000
     37      -2.6088      1.00000
     38      -2.4799      1.00000
     39      -2.1891      1.00000
     40      -2.0646      1.00000
     41      -1.9532      1.00000
     42      -1.4577      1.00000
     43      -1.2619      1.00000
     44      -1.2056      1.00000
     45      -1.1786      1.00000
     46      -1.1564      1.00000
     47      -1.1376      1.00000
     48      -1.1240      1.00000
     49      -0.9309      1.00000
     50      -0.8110      1.00000
     51      -0.5779      1.00000
     52      -0.5116      1.00000
     53      -0.3492      1.00000
     54      -0.1327      1.00000
     55      -0.1099      1.00000
     56      -0.0383      1.00000
     57       0.0228      1.00000
     58       0.0285      1.00000
     59       0.1049      0.99994
     60       0.1430      0.99701
     61       0.3671      0.00017
     62       0.3731      0.00009
     63       0.3832      0.00003
     64       0.4581      0.00000
     65       0.4597      0.00000
     66       0.5571      0.00000
     67       0.6051      0.00000
     68       0.6445      0.00000
     69       0.6501      0.00000
     70       0.6585      0.00000
     71       1.1771      0.00000
     72       1.2474      0.00000
     73       1.3709      0.00000
     74       1.6697      0.00000
     75       2.7815      0.00000
     76       2.9295      0.00000
     77       2.9896      0.00000
     78       3.0039      0.00000
     79       3.0102      0.00000
     80       3.0651      0.00000
     81       4.5537      0.00000
     82       5.4764      0.00000
     83       5.8604      0.00000
     84       6.0071      0.00000
     85       6.0845      0.00000
     86       6.2003      0.00000
     87       6.2719      0.00000
     88       6.3294      0.00000
     89       6.5512      0.00000
     90       6.6425      0.00000
     91       7.0472      0.00000
     92       7.1113      0.00000
     93       7.8696      0.00000
     94       8.0102      0.00000
     95       8.7367      0.00000
     96       9.3745      0.00000
     97       9.6818      0.00000
     98       9.9903      0.00000
     99      10.1149      0.00000
    100      10.5343      0.00000
    101      10.8148      0.00000
    102      10.9274      0.00000
    103      11.0473      0.00000
    104      11.2642      0.00000
    105      11.3178      0.00000
    106      11.3245      0.00000
    107      11.4083      0.00000
    108      11.7162      0.00000
    109      11.8257      0.00000
    110      12.0016      0.00000
    111      12.1879      0.00000
    112      12.2655      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9772      1.00000
      2     -16.2418      1.00000
      3      -8.2168      1.00000
      4      -7.1670      1.00000
      5      -7.1143      1.00000
      6      -6.2121      1.00000
      7      -5.8933      1.00000
      8      -5.7854      1.00000
      9      -5.6385      1.00000
     10      -5.4783      1.00000
     11      -5.3919      1.00000
     12      -5.2860      1.00000
     13      -5.2576      1.00000
     14      -5.1081      1.00000
     15      -5.0557      1.00000
     16      -4.7676      1.00000
     17      -4.7311      1.00000
     18      -4.5517      1.00000
     19      -4.4951      1.00000
     20      -4.4071      1.00000
     21      -4.3742      1.00000
     22      -4.0738      1.00000
     23      -3.9997      1.00000
     24      -3.9450      1.00000
     25      -3.9183      1.00000
     26      -3.8346      1.00000
     27      -3.7785      1.00000
     28      -3.5641      1.00000
     29      -3.4767      1.00000
     30      -3.3825      1.00000
     31      -3.2311      1.00000
     32      -3.1574      1.00000
     33      -3.1416      1.00000
     34      -3.0667      1.00000
     35      -2.9932      1.00000
     36      -2.8991      1.00000
     37      -2.8377      1.00000
     38      -2.8145      1.00000
     39      -2.7412      1.00000
     40      -2.7085      1.00000
     41      -2.6900      1.00000
     42      -2.5652      1.00000
     43      -2.4318      1.00000
     44      -2.3680      1.00000
     45      -2.2826      1.00000
     46      -2.0167      1.00000
     47      -1.8943      1.00000
     48      -1.8681      1.00000
     49      -1.8431      1.00000
     50      -1.6540      1.00000
     51      -1.6362      1.00000
     52      -1.5405      1.00000
     53      -1.4996      1.00000
     54      -1.4221      1.00000
     55      -1.3572      1.00000
     56      -1.2508      1.00000
     57      -1.2341      1.00000
     58      -1.0885      1.00000
     59      -0.9153      1.00000
     60      -0.7891      1.00000
     61      -0.6738      1.00000
     62      -0.6123      1.00000
     63      -0.5163      1.00000
     64      -0.3713      1.00000
     65      -0.2495      1.00000
     66       0.0121      1.00000
     67       0.0494      1.00000
     68       0.2050      0.84083
     69       0.3397      0.00246
     70       0.3782      0.00005
     71       0.7199      0.00000
     72       1.6760      0.00000
     73       2.2333      0.00000
     74       2.3190      0.00000
     75       2.3460      0.00000
     76       3.0853      0.00000
     77       3.1846      0.00000
     78       4.4881      0.00000
     79       4.8377      0.00000
     80       5.0156      0.00000
     81       5.0570      0.00000
     82       5.7915      0.00000
     83       6.2866      0.00000
     84       7.0653      0.00000
     85       7.4258      0.00000
     86       7.5943      0.00000
     87       7.6586      0.00000
     88       7.6653      0.00000
     89       7.7480      0.00000
     90       8.1451      0.00000
     91       8.1930      0.00000
     92       8.2310      0.00000
     93       8.3835      0.00000
     94       8.9101      0.00000
     95       9.1063      0.00000
     96       9.5998      0.00000
     97       9.6851      0.00000
     98       9.7133      0.00000
     99       9.8017      0.00000
    100      10.0200      0.00000
    101      10.1350      0.00000
    102      10.1980      0.00000
    103      10.5656      0.00000
    104      10.7809      0.00000
    105      10.9973      0.00000
    106      11.2178      0.00000
    107      11.6360      0.00000
    108      11.6822      0.00000
    109      11.9322      0.00000
    110      12.2707      0.00000
    111      12.5075      0.00000
    112      12.6424      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9765      1.00000
      2     -16.2479      1.00000
      3      -8.1948      1.00000
      4      -7.1544      1.00000
      5      -7.1125      1.00000
      6      -6.1629      1.00000
      7      -5.8959      1.00000
      8      -5.8388      1.00000
      9      -5.5506      1.00000
     10      -5.4524      1.00000
     11      -5.3788      1.00000
     12      -5.2919      1.00000
     13      -5.2800      1.00000
     14      -5.1221      1.00000
     15      -5.0739      1.00000
     16      -4.7644      1.00000
     17      -4.7263      1.00000
     18      -4.5401      1.00000
     19      -4.4931      1.00000
     20      -4.4120      1.00000
     21      -4.3833      1.00000
     22      -4.1024      1.00000
     23      -3.9849      1.00000
     24      -3.9473      1.00000
     25      -3.9174      1.00000
     26      -3.8780      1.00000
     27      -3.7772      1.00000
     28      -3.6117      1.00000
     29      -3.4823      1.00000
     30      -3.3965      1.00000
     31      -3.2609      1.00000
     32      -3.1837      1.00000
     33      -3.1492      1.00000
     34      -3.0899      1.00000
     35      -3.0005      1.00000
     36      -2.8411      1.00000
     37      -2.8141      1.00000
     38      -2.7650      1.00000
     39      -2.7410      1.00000
     40      -2.7213      1.00000
     41      -2.6924      1.00000
     42      -2.5574      1.00000
     43      -2.4607      1.00000
     44      -2.3601      1.00000
     45      -2.2648      1.00000
     46      -1.9249      1.00000
     47      -1.8798      1.00000
     48      -1.8541      1.00000
     49      -1.7933      1.00000
     50      -1.7333      1.00000
     51      -1.6014      1.00000
     52      -1.5474      1.00000
     53      -1.4896      1.00000
     54      -1.4273      1.00000
     55      -1.4100      1.00000
     56      -1.3437      1.00000
     57      -1.2375      1.00000
     58      -1.0973      1.00000
     59      -1.0540      1.00000
     60      -0.6627      1.00000
     61      -0.6229      1.00000
     62      -0.6051      1.00000
     63      -0.5531      1.00000
     64      -0.4113      1.00000
     65      -0.2304      1.00000
     66      -0.0083      1.00000
     67       0.0671      1.00000
     68       0.1786      0.95941
     69       0.3127      0.02019
     70       0.3931      0.00001
     71       0.7026      0.00000
     72       1.7079      0.00000
     73       2.2737      0.00000
     74       2.3358      0.00000
     75       2.3536      0.00000
     76       3.1355      0.00000
     77       3.1740      0.00000
     78       4.2840      0.00000
     79       4.7894      0.00000
     80       4.9513      0.00000
     81       5.1142      0.00000
     82       5.8229      0.00000
     83       6.4088      0.00000
     84       6.8756      0.00000
     85       7.4407      0.00000
     86       7.6053      0.00000
     87       7.6869      0.00000
     88       7.7209      0.00000
     89       7.7509      0.00000
     90       8.0457      0.00000
     91       8.1615      0.00000
     92       8.2267      0.00000
     93       8.5109      0.00000
     94       8.8482      0.00000
     95       9.1954      0.00000
     96       9.5677      0.00000
     97       9.6705      0.00000
     98       9.6952      0.00000
     99       9.7905      0.00000
    100      10.0119      0.00000
    101      10.1105      0.00000
    102      10.3529      0.00000
    103      10.5624      0.00000
    104      10.7953      0.00000
    105      11.0486      0.00000
    106      11.3395      0.00000
    107      11.5322      0.00000
    108      11.8032      0.00000
    109      11.9536      0.00000
    110      12.3073      0.00000
    111      12.6091      0.00000
    112      12.6801      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9769      1.00000
      2     -16.2443      1.00000
      3      -8.2101      1.00000
      4      -7.1484      1.00000
      5      -7.1196      1.00000
      6      -6.1747      1.00000
      7      -5.8809      1.00000
      8      -5.8403      1.00000
      9      -5.6135      1.00000
     10      -5.4538      1.00000
     11      -5.3694      1.00000
     12      -5.2808      1.00000
     13      -5.2570      1.00000
     14      -5.0967      1.00000
     15      -5.0607      1.00000
     16      -4.7660      1.00000
     17      -4.7282      1.00000
     18      -4.5573      1.00000
     19      -4.5060      1.00000
     20      -4.4179      1.00000
     21      -4.3761      1.00000
     22      -4.0687      1.00000
     23      -4.0048      1.00000
     24      -3.9394      1.00000
     25      -3.9272      1.00000
     26      -3.8610      1.00000
     27      -3.7917      1.00000
     28      -3.5838      1.00000
     29      -3.4894      1.00000
     30      -3.3820      1.00000
     31      -3.2554      1.00000
     32      -3.1764      1.00000
     33      -3.1431      1.00000
     34      -3.0798      1.00000
     35      -2.9939      1.00000
     36      -2.8402      1.00000
     37      -2.8257      1.00000
     38      -2.8099      1.00000
     39      -2.7408      1.00000
     40      -2.7245      1.00000
     41      -2.6999      1.00000
     42      -2.5579      1.00000
     43      -2.4508      1.00000
     44      -2.3663      1.00000
     45      -2.2677      1.00000
     46      -2.0050      1.00000
     47      -1.8910      1.00000
     48      -1.8587      1.00000
     49      -1.8151      1.00000
     50      -1.6488      1.00000
     51      -1.5945      1.00000
     52      -1.5341      1.00000
     53      -1.5214      1.00000
     54      -1.4234      1.00000
     55      -1.3671      1.00000
     56      -1.3608      1.00000
     57      -1.2317      1.00000
     58      -1.0980      1.00000
     59      -1.0337      1.00000
     60      -0.6932      1.00000
     61      -0.6382      1.00000
     62      -0.5877      1.00000
     63      -0.5365      1.00000
     64      -0.3730      1.00000
     65      -0.2728      1.00000
     66       0.0080      1.00000
     67       0.0692      1.00000
     68       0.1890      0.92646
     69       0.3270      0.00709
     70       0.3924      0.00001
     71       0.6787      0.00000
     72       1.7499      0.00000
     73       2.2178      0.00000
     74       2.3182      0.00000
     75       2.3517      0.00000
     76       3.1142      0.00000
     77       3.1869      0.00000
     78       4.4269      0.00000
     79       4.7050      0.00000
     80       4.9543      0.00000
     81       5.1445      0.00000
     82       5.6901      0.00000
     83       6.3704      0.00000
     84       6.9816      0.00000
     85       7.5046      0.00000
     86       7.5515      0.00000
     87       7.6440      0.00000
     88       7.6917      0.00000
     89       7.7748      0.00000
     90       8.1186      0.00000
     91       8.1875      0.00000
     92       8.2171      0.00000
     93       8.5567      0.00000
     94       8.9550      0.00000
     95       9.1599      0.00000
     96       9.5278      0.00000
     97       9.6744      0.00000
     98       9.8213      0.00000
     99       9.8530      0.00000
    100      10.0222      0.00000
    101      10.0804      0.00000
    102      10.3865      0.00000
    103      10.5390      0.00000
    104      10.8337      0.00000
    105      11.1428      0.00000
    106      11.3522      0.00000
    107      11.5735      0.00000
    108      11.6676      0.00000
    109      11.7593      0.00000
    110      12.2639      0.00000
    111      12.5495      0.00000
    112      12.6576      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.004  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.004  -6.407   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.078  -0.072  -0.202  -0.003  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.187  -0.072   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.681  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.026   0.058  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.019         0.052
    CHARGE:  cpu time      0.3999: real time      0.4000
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8943: real time      1.8947
    STRESS:  cpu time      3.1697: real time      3.1703
    FORCOR:  cpu time      0.0565: real time      0.0565
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0864: real time      0.0864
    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   289.56963   289.56963   289.56963
  Ewald   35310.02154 35302.16827-42090.74607   129.02150   103.40342   100.68757
  Hartree 37500.42699 37517.71023-36580.61564    77.16535    53.48422    48.03684
  E(xc)    -592.07273  -592.21453  -598.17126     0.18014     0.20817     0.21722
  Local  -75128.68163-75145.66645 76227.21935  -192.55237  -145.22082  -135.95413
  n-local    -3.40056    -2.09061    -3.83784     3.94656     1.36787     1.35777
  augment   629.33977   629.14637   672.96611    -2.50269    -1.15219    -1.52711
  Kinetic  1975.36741  1981.71456  2093.56412   -15.59598   -11.98989   -12.88281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42958   -19.66252     9.94842    -0.33749     0.10078    -0.06466
  in kB     -56.98073   -57.66386    29.17551    -0.98975     0.29556    -0.18961
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.355E-01 0.192E+04   -.140E+00 -.465E-01 -.192E+04   0.952E-02 0.575E-02 -.120E+01   -.141E-03 0.947E-05 0.261E-02
   -.668E-01 0.819E-01 0.192E+04   0.138E+00 -.878E-01 -.192E+04   -.567E-01 0.426E-02 -.110E+01   0.142E-03 0.207E-03 0.241E-02
   0.763E-01 -.109E+00 0.192E+04   -.372E-01 0.148E+00 -.192E+04   -.180E-01 -.315E-01 -.127E+01   0.172E-03 -.321E-04 0.230E-02
   -.685E-02 0.456E-02 0.192E+04   0.343E-01 -.134E-01 -.192E+04   -.386E-01 0.115E-02 -.207E+01   -.173E-03 -.190E-03 0.247E-02
   0.489E+00 0.244E+01 0.216E+03   -.497E+00 -.275E+01 -.215E+03   0.216E-01 0.266E+00 0.100E+01   -.686E-04 -.106E-03 0.327E-02
   0.473E+00 -.931E+00 0.216E+03   -.427E+00 0.905E+00 -.216E+03   -.595E-01 0.509E-01 0.105E+01   0.616E-04 -.186E-03 0.328E-02
   -.257E+01 -.701E+00 0.214E+03   0.287E+01 0.915E+00 -.214E+03   -.258E+00 -.243E+00 0.100E+01   -.573E-04 0.174E-03 0.333E-02
   0.339E+01 -.723E+00 0.216E+03   -.360E+01 0.859E+00 -.215E+03   0.152E+00 -.110E+00 0.999E+00   0.638E-04 0.101E-03 0.342E-02
   0.154E+02 0.127E+02 -.133E+04   -.154E+02 -.126E+02 0.134E+04   -.259E-01 -.577E-01 -.109E+01   0.176E-03 -.113E-02 0.768E-03
   -.132E+02 0.447E+01 -.145E+04   0.131E+02 -.455E+01 0.145E+04   0.745E-01 0.830E-01 0.355E+00   -.183E-03 -.918E-03 0.994E-03
   -.784E+01 -.175E+02 -.145E+04   0.778E+01 0.177E+02 0.145E+04   0.597E-01 -.172E+00 0.116E+01   -.273E-03 -.130E-02 0.103E-02
   0.580E+01 -.719E+00 -.146E+04   -.576E+01 0.729E+00 0.146E+04   -.426E-01 -.470E-02 0.771E+00   0.982E-04 -.114E-02 0.906E-03
   0.123E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.660E+01   0.233E-03 0.674E-03 -.960E-03
   -.712E+02 -.162E+03 -.135E+04   0.538E+02 0.204E+03 0.136E+04   0.174E+02 -.414E+02 -.156E+02   -.155E-03 0.544E-03 -.106E-02
   -.871E+02 0.265E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.282E+00   -.865E-04 0.404E-04 -.218E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.993E+01 0.228E+02   0.000E+00 0.355E-13 0.108E-11   0.336E+02 -.993E+01 -.228E+02   -.192E-03 -.325E-02 0.246E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005196     -0.005204     -1.022726
      4.15779      0.80017      8.00000         0.015145     -0.001509     -0.937793
      2.77186      3.20067      8.00000         0.021305      0.007486     -1.058872
      5.54372      3.20067      8.00000        -0.011305     -0.007853     -1.480831
      5.54372      1.60033     10.26321         0.013680     -0.040184      1.197027
      2.77186      1.60033     10.26321        -0.012590      0.024960      1.007950
      6.92965      4.00083     10.26321         0.043292     -0.029561      1.179094
      4.15779      4.00083     10.26321        -0.058030      0.025281      1.116926
      8.26854      4.80453     12.75435         0.000243      0.004482     -0.000978
      5.49955      4.79868     12.66147        -0.000802      0.003312      0.000083
      6.88147      2.40001     12.67686        -0.001294      0.004720      0.000416
      4.11430      2.40254     12.66521        -0.001389      0.004711      0.000413
      8.24428      4.71135     14.77648        -0.001028      0.004896     -0.000956
      0.71553      0.91925     15.39413        -0.000903      0.002531     -0.000404
      1.61202      0.50589     15.41870        -0.001129      0.001934      0.000651
 -----------------------------------------------------------------------------------
    total drift:                               -0.000847     -0.000019     -0.000351


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73822174 eV

  energy  without entropy=      -84.71411070  energy(sigma->0) =      -84.72616622
 d Force = 0.3547602E-04[ 0.334E-04, 0.375E-04]  d Energy = 0.3415978E-04 0.132E-05
 d Force = 0.1134443E+00[ 0.114E+00, 0.113E+00]  d Ewald  = 0.1134431E+00 0.119E-05
 


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


    POTLOK:  cpu time      2.3400: real time      2.3405


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.116E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 197.4676
 eigenvalue spectrum of G is505.7666157.7887 40.6506 85.6647


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2814: real time      0.2815
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2956: real time      0.2957
     LOOP+:  cpu time     45.8082: real time     45.8294


--------------------------------------- Ionic step       33  -------------------------------------------




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


    POTLOK:  cpu time      0.0897: real time      0.0905
    SETDIJ:  cpu time      2.1964: real time      2.1969
     EDDAV:  cpu time      1.2711: real time      1.2714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2714: real time      0.2714
    MIXING:  cpu time      0.0779: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time      3.9071: real time      3.9087

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4135827E-04  (-0.6226700E-02)
 number of electron     133.0000014 magnetization       1.1231472
 augmentation part       38.4829515 magnetization       0.5796852

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010052 electrons x Angstroem
 Tr[quadrupol]      -643.349778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.231563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47148E-02    rms(broyden)= 0.46991E-02
  rms(prec ) = 0.48002E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80117984
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.70757563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70686009
  PAW double counting   =     11454.29594574   -11149.76858564
  entropy T*S    EENTRO =        -0.02411251
  eigenvalues    EBANDS =      -484.22259980
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818031 eV

  energy without entropy =      -84.71406780  energy(sigma->0) =      -84.72612405


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1099
    SETDIJ:  cpu time      2.2007: real time      2.2014
     EDDAV:  cpu time      1.2869: real time      1.2872
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2823: real time      0.2824
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      3.9486: real time      3.9498

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8052875E-04  (-0.9119069E-04)
 number of electron     133.0000014 magnetization       1.1231971
 augmentation part       38.4829987 magnetization       0.5797797

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010042 electrons x Angstroem
 Tr[quadrupol]      -643.349724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.231334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25170E-02    rms(broyden)= 0.25148E-02
  rms(prec ) = 0.26146E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0061
  1.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80095062
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.70111404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70658390
  PAW double counting   =     11454.29880273   -11149.77143833
  entropy T*S    EENTRO =        -0.02411455
  eigenvalues    EBANDS =      -484.22863878
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73826084 eV

  energy without entropy =      -84.71414629  energy(sigma->0) =      -84.72620356


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1016
    SETDIJ:  cpu time      2.2015: real time      2.2022
     EDDAV:  cpu time      1.3616: real time      1.3619
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2866: real time      0.2867
    MIXING:  cpu time      0.0688: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time      4.0207: real time      4.0219

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3326590E-05  (-0.2318675E-05)
 number of electron     133.0000014 magnetization       1.1232517
 augmentation part       38.4828559 magnetization       0.5798022

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009992 electrons x Angstroem
 Tr[quadrupol]      -643.349697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15993E-02    rms(broyden)= 0.15992E-02
  rms(prec ) = 0.16727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0630
  1.3975  0.7284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79979595
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.70672173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70673218
  PAW double counting   =     11454.28511314   -11149.75751878
  entropy T*S    EENTRO =        -0.02411221
  eigenvalues    EBANDS =      -484.22225365
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825751 eV

  energy without entropy =      -84.71414530  energy(sigma->0) =      -84.72620140


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      2.2116: real time      2.2122
     EDDAV:  cpu time      1.3187: real time      1.3189
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2724: real time      0.2725
    MIXING:  cpu time      0.0692: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time      3.9740: real time      3.9751

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1562599E-05  (-0.1917940E-05)
 number of electron     133.0000014 magnetization       1.1233247
 augmentation part       38.4829907 magnetization       0.5797287

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010167 electrons x Angstroem
 Tr[quadrupol]      -643.349211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.234195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16714E-02    rms(broyden)= 0.16713E-02
  rms(prec ) = 0.19063E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0956
  2.0617  0.8753  0.3496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80381172
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69175736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70677566
  PAW double counting   =     11454.27087383   -11149.74335507
  entropy T*S    EENTRO =        -0.02412649
  eigenvalues    EBANDS =      -484.24118896
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825907 eV

  energy without entropy =      -84.71413258  energy(sigma->0) =      -84.72619583


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.1959: real time      2.1966
     EDDAV:  cpu time      1.3366: real time      1.3370
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2876: real time      0.2878
    MIXING:  cpu time      0.0697: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time      3.9910: real time      3.9924

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3830573E-06  (-0.2335418E-05)
 number of electron     133.0000014 magnetization       1.1233379
 augmentation part       38.4829182 magnetization       0.5800164

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009671 electrons x Angstroem
 Tr[quadrupol]      -643.349274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.222768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12366E-02    rms(broyden)= 0.12365E-02
  rms(prec ) = 0.17736E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9583
  2.2398  0.8856  0.4492  0.2587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79238631
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.70511272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70680646
  PAW double counting   =     11454.27409892   -11149.74650020
  entropy T*S    EENTRO =        -0.02408833
  eigenvalues    EBANDS =      -484.21655748
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825945 eV

  energy without entropy =      -84.71417112  energy(sigma->0) =      -84.72621529


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.0996
    SETDIJ:  cpu time      2.1897: real time      2.1904
     EDDAV:  cpu time      1.3149: real time      1.3152
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2968: real time      0.2970
    MIXING:  cpu time      0.0701: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time      3.9715: real time      3.9730

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2066598E-05  (-0.1501207E-05)
 number of electron     133.0000014 magnetization       1.1233572
 augmentation part       38.4829254 magnetization       0.5799038

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010092 electrons x Angstroem
 Tr[quadrupol]      -643.349435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.232466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48796E-03    rms(broyden)= 0.48780E-03
  rms(prec ) = 0.65975E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8855
  2.3223  0.8571  0.6917  0.3699  0.1865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80208250
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69916947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70667977
  PAW double counting   =     11454.27176097   -11149.74408263
  entropy T*S    EENTRO =        -0.02412327
  eigenvalues    EBANDS =      -484.23211286
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825739 eV

  energy without entropy =      -84.71413412  energy(sigma->0) =      -84.72619575


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




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.1521: real time      2.1526
     EDDAV:  cpu time      1.2994: real time      1.2999
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3131: real time      0.3133
    MIXING:  cpu time      0.0841: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time      3.9592: real time      3.9607

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.9895302E-08  (-0.1760371E-06)
 number of electron     133.0000014 magnetization       1.1233826
 augmentation part       38.4829138 magnetization       0.5798675

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009974 electrons x Angstroem
 Tr[quadrupol]      -643.349324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.229750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18715E-03    rms(broyden)= 0.18715E-03
  rms(prec ) = 0.19995E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8513
  2.3425  0.8654  0.8654  0.4788  0.3723  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79936751
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69918162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70666982
  PAW double counting   =     11454.26921757   -11149.74149252
  entropy T*S    EENTRO =        -0.02411379
  eigenvalues    EBANDS =      -484.22943195
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825738 eV

  energy without entropy =      -84.71414359  energy(sigma->0) =      -84.72620048


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




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1136: real time      0.1142
    SETDIJ:  cpu time      2.1870: real time      2.1906
     EDDAV:  cpu time      1.1050: real time      1.1054
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4061: real time      3.4109

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.4174217E-07  (-0.1010880E-07)
 number of electron     133.0000014 magnetization       1.1233826
 augmentation part       38.4829138 magnetization       0.5798675

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009973 electrons x Angstroem
 Tr[quadrupol]      -643.349287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.229723 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79934027
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69888171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70668380
  PAW double counting   =     11454.26872131   -11149.74100745
  entropy T*S    EENTRO =        -0.02411358
  eigenvalues    EBANDS =      -484.22970766
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825742 eV

  energy without entropy =      -84.71414384  energy(sigma->0) =      -84.72620063


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




 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 -73.5503       2 -73.5685       3 -73.5675       4 -73.5801       5 -73.9413
       6 -73.7792       7 -73.9294       8 -73.9439       9 -74.4343      10 -73.4703
      11 -73.5024      12 -73.4444      13 -76.5443      14 -76.9595      15 -39.8234
 
 
 
 E-fermi :   0.2402     XC(G=0):  -5.8395     alpha+bet : -5.8265

 val. band max:        0.2186427878   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2402752609   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216324731
 Fermi energy:         0.2401800301

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9851      1.00000
      2     -16.2504      1.00000
      3      -9.0130      1.00000
      4      -8.1984      1.00000
      5      -7.3777      1.00000
      6      -6.8954      1.00000
      7      -6.4405      1.00000
      8      -6.4017      1.00000
      9      -6.3937      1.00000
     10      -6.2345      1.00000
     11      -6.1724      1.00000
     12      -6.1684      1.00000
     13      -6.0229      1.00000
     14      -5.7647      1.00000
     15      -5.7384      1.00000
     16      -5.7163      1.00000
     17      -5.6704      1.00000
     18      -5.5534      1.00000
     19      -5.5187      1.00000
     20      -5.3644      1.00000
     21      -4.2151      1.00000
     22      -3.9953      1.00000
     23      -3.9638      1.00000
     24      -3.7940      1.00000
     25      -3.7780      1.00000
     26      -3.7455      1.00000
     27      -3.5887      1.00000
     28      -3.4582      1.00000
     29      -3.4564      1.00000
     30      -3.1468      1.00000
     31      -3.1359      1.00000
     32      -3.0289      1.00000
     33      -3.0241      1.00000
     34      -2.9461      1.00000
     35      -2.7256      1.00000
     36      -2.7028      1.00000
     37      -2.6613      1.00000
     38      -2.5104      1.00000
     39      -2.2183      1.00000
     40      -2.0896      1.00000
     41      -1.9818      1.00000
     42      -1.4925      1.00000
     43      -1.3387      1.00000
     44      -1.2494      1.00000
     45      -1.2469      1.00000
     46      -1.2060      1.00000
     47      -1.1996      1.00000
     48      -1.1681      1.00000
     49      -1.0046      1.00000
     50      -0.8505      1.00000
     51      -0.6118      1.00000
     52      -0.5369      1.00000
     53      -0.3878      1.00000
     54      -0.2012      1.00000
     55      -0.1748      1.00000
     56      -0.0904      1.00000
     57      -0.0258      1.00000
     58      -0.0202      1.00000
     59       0.0437      1.00000
     60       0.0773      1.00000
     61       0.2186      0.72879
     62       0.2403      0.49893
     63       0.2501      0.38996
     64       0.4166      0.00000
     65       0.4254      0.00000
     66       0.5053      0.00000
     67       0.5652      0.00000
     68       0.5672      0.00000
     69       0.5698      0.00000
     70       0.6318      0.00000
     71       1.1609      0.00000
     72       1.2410      0.00000
     73       1.3622      0.00000
     74       1.6540      0.00000
     75       2.7455      0.00000
     76       2.8835      0.00000
     77       2.9390      0.00000
     78       2.9702      0.00000
     79       2.9780      0.00000
     80       3.0152      0.00000
     81       4.5455      0.00000
     82       5.4573      0.00000
     83       5.8471      0.00000
     84       5.9843      0.00000
     85       6.0548      0.00000
     86       6.1412      0.00000
     87       6.2353      0.00000
     88       6.3027      0.00000
     89       6.5000      0.00000
     90       6.5932      0.00000
     91       6.9984      0.00000
     92       7.0615      0.00000
     93       7.8351      0.00000
     94       7.9789      0.00000
     95       8.6962      0.00000
     96       9.3596      0.00000
     97       9.6680      0.00000
     98       9.9760      0.00000
     99      10.0960      0.00000
    100      10.5223      0.00000
    101      10.7910      0.00000
    102      10.9095      0.00000
    103      11.0322      0.00000
    104      11.2450      0.00000
    105      11.3070      0.00000
    106      11.3159      0.00000
    107      11.3841      0.00000
    108      11.6963      0.00000
    109      11.8068      0.00000
    110      11.9769      0.00000
    111      12.1640      0.00000
    112      12.2291      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9843      1.00000
      2     -16.2531      1.00000
      3      -8.2224      1.00000
      4      -7.1867      1.00000
      5      -7.1363      1.00000
      6      -6.2225      1.00000
      7      -5.9124      1.00000
      8      -5.8067      1.00000
      9      -5.6632      1.00000
     10      -5.5311      1.00000
     11      -5.4463      1.00000
     12      -5.3307      1.00000
     13      -5.2953      1.00000
     14      -5.1546      1.00000
     15      -5.0995      1.00000
     16      -4.8526      1.00000
     17      -4.8296      1.00000
     18      -4.6100      1.00000
     19      -4.5374      1.00000
     20      -4.4398      1.00000
     21      -4.4116      1.00000
     22      -4.1047      1.00000
     23      -4.0705      1.00000
     24      -4.0085      1.00000
     25      -3.9717      1.00000
     26      -3.8910      1.00000
     27      -3.8417      1.00000
     28      -3.6093      1.00000
     29      -3.5305      1.00000
     30      -3.4124      1.00000
     31      -3.2680      1.00000
     32      -3.2059      1.00000
     33      -3.1680      1.00000
     34      -3.1111      1.00000
     35      -3.0193      1.00000
     36      -2.9392      1.00000
     37      -2.8784      1.00000
     38      -2.8453      1.00000
     39      -2.7787      1.00000
     40      -2.7452      1.00000
     41      -2.7183      1.00000
     42      -2.6131      1.00000
     43      -2.4768      1.00000
     44      -2.4361      1.00000
     45      -2.3617      1.00000
     46      -2.0668      1.00000
     47      -1.9872      1.00000
     48      -1.9747      1.00000
     49      -1.8883      1.00000
     50      -1.7003      1.00000
     51      -1.6702      1.00000
     52      -1.5679      1.00000
     53      -1.5615      1.00000
     54      -1.4576      1.00000
     55      -1.4111      1.00000
     56      -1.2939      1.00000
     57      -1.2741      1.00000
     58      -1.1469      1.00000
     59      -0.9782      1.00000
     60      -0.8376      1.00000
     61      -0.7339      1.00000
     62      -0.6599      1.00000
     63      -0.5990      1.00000
     64      -0.4241      1.00000
     65      -0.3063      1.00000
     66      -0.0413      1.00000
     67      -0.0089      1.00000
     68       0.1340      0.99866
     69       0.2173      0.74080
     70       0.2871      0.09233
     71       0.6722      0.00000
     72       1.6261      0.00000
     73       2.1806      0.00000
     74       2.2459      0.00000
     75       2.2843      0.00000
     76       3.0634      0.00000
     77       3.1482      0.00000
     78       4.4672      0.00000
     79       4.8157      0.00000
     80       4.9806      0.00000
     81       5.0279      0.00000
     82       5.7609      0.00000
     83       6.2748      0.00000
     84       7.0393      0.00000
     85       7.4096      0.00000
     86       7.5572      0.00000
     87       7.6276      0.00000
     88       7.6420      0.00000
     89       7.7120      0.00000
     90       8.1120      0.00000
     91       8.1664      0.00000
     92       8.1875      0.00000
     93       8.3549      0.00000
     94       8.8764      0.00000
     95       9.0838      0.00000
     96       9.5819      0.00000
     97       9.6511      0.00000
     98       9.6846      0.00000
     99       9.7749      0.00000
    100       9.9978      0.00000
    101      10.1048      0.00000
    102      10.1763      0.00000
    103      10.5515      0.00000
    104      10.7598      0.00000
    105      10.9426      0.00000
    106      11.1666      0.00000
    107      11.6189      0.00000
    108      11.6581      0.00000
    109      11.9044      0.00000
    110      12.2431      0.00000
    111      12.4759      0.00000
    112      12.6155      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9836      1.00000
      2     -16.2593      1.00000
      3      -8.2005      1.00000
      4      -7.1734      1.00000
      5      -7.1341      1.00000
      6      -6.1738      1.00000
      7      -5.9163      1.00000
      8      -5.8562      1.00000
      9      -5.5793      1.00000
     10      -5.4946      1.00000
     11      -5.4386      1.00000
     12      -5.3271      1.00000
     13      -5.3250      1.00000
     14      -5.1647      1.00000
     15      -5.1193      1.00000
     16      -4.8513      1.00000
     17      -4.8306      1.00000
     18      -4.5941      1.00000
     19      -4.5389      1.00000
     20      -4.4478      1.00000
     21      -4.4214      1.00000
     22      -4.1284      1.00000
     23      -4.0492      1.00000
     24      -4.0170      1.00000
     25      -3.9624      1.00000
     26      -3.9394      1.00000
     27      -3.8438      1.00000
     28      -3.6550      1.00000
     29      -3.5292      1.00000
     30      -3.4431      1.00000
     31      -3.2855      1.00000
     32      -3.2168      1.00000
     33      -3.1994      1.00000
     34      -3.1425      1.00000
     35      -3.0294      1.00000
     36      -2.8836      1.00000
     37      -2.8496      1.00000
     38      -2.8001      1.00000
     39      -2.7753      1.00000
     40      -2.7521      1.00000
     41      -2.7271      1.00000
     42      -2.6000      1.00000
     43      -2.5034      1.00000
     44      -2.4259      1.00000
     45      -2.3402      1.00000
     46      -2.0074      1.00000
     47      -1.9867      1.00000
     48      -1.9325      1.00000
     49      -1.8248      1.00000
     50      -1.7725      1.00000
     51      -1.6549      1.00000
     52      -1.5701      1.00000
     53      -1.5495      1.00000
     54      -1.4671      1.00000
     55      -1.4441      1.00000
     56      -1.3936      1.00000
     57      -1.2863      1.00000
     58      -1.1528      1.00000
     59      -1.1118      1.00000
     60      -0.7197      1.00000
     61      -0.7067      1.00000
     62      -0.6556      1.00000
     63      -0.6006      1.00000
     64      -0.4679      1.00000
     65      -0.2908      1.00000
     66      -0.0554      1.00000
     67       0.0046      1.00000
     68       0.1115      0.99986
     69       0.1915      0.91588
     70       0.3082      0.02718
     71       0.6429      0.00000
     72       1.6577      0.00000
     73       2.2191      0.00000
     74       2.2669      0.00000
     75       2.2959      0.00000
     76       3.1061      0.00000
     77       3.1465      0.00000
     78       4.2693      0.00000
     79       4.7635      0.00000
     80       4.9153      0.00000
     81       5.0833      0.00000
     82       5.7961      0.00000
     83       6.3945      0.00000
     84       6.8557      0.00000
     85       7.4252      0.00000
     86       7.5881      0.00000
     87       7.6463      0.00000
     88       7.6868      0.00000
     89       7.7050      0.00000
     90       7.9926      0.00000
     91       8.1380      0.00000
     92       8.2043      0.00000
     93       8.4834      0.00000
     94       8.8155      0.00000
     95       9.1672      0.00000
     96       9.5404      0.00000
     97       9.6376      0.00000
     98       9.6733      0.00000
     99       9.7642      0.00000
    100       9.9835      0.00000
    101      10.0856      0.00000
    102      10.3307      0.00000
    103      10.5431      0.00000
    104      10.7747      0.00000
    105      11.0045      0.00000
    106      11.2900      0.00000
    107      11.4993      0.00000
    108      11.7846      0.00000
    109      11.9316      0.00000
    110      12.2805      0.00000
    111      12.5703      0.00000
    112      12.6524      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9840      1.00000
      2     -16.2557      1.00000
      3      -8.2157      1.00000
      4      -7.1685      1.00000
      5      -7.1407      1.00000
      6      -6.1854      1.00000
      7      -5.8969      1.00000
      8      -5.8657      1.00000
      9      -5.6367      1.00000
     10      -5.5079      1.00000
     11      -5.4201      1.00000
     12      -5.3259      1.00000
     13      -5.2935      1.00000
     14      -5.1411      1.00000
     15      -5.1033      1.00000
     16      -4.8518      1.00000
     17      -4.8286      1.00000
     18      -4.6164      1.00000
     19      -4.5472      1.00000
     20      -4.4518      1.00000
     21      -4.4137      1.00000
     22      -4.0984      1.00000
     23      -4.0748      1.00000
     24      -4.0113      1.00000
     25      -3.9678      1.00000
     26      -3.9193      1.00000
     27      -3.8585      1.00000
     28      -3.6252      1.00000
     29      -3.5418      1.00000
     30      -3.4258      1.00000
     31      -3.2838      1.00000
     32      -3.2116      1.00000
     33      -3.1870      1.00000
     34      -3.1326      1.00000
     35      -3.0212      1.00000
     36      -2.8818      1.00000
     37      -2.8600      1.00000
     38      -2.8411      1.00000
     39      -2.7775      1.00000
     40      -2.7593      1.00000
     41      -2.7324      1.00000
     42      -2.6034      1.00000
     43      -2.4948      1.00000
     44      -2.4340      1.00000
     45      -2.3420      1.00000
     46      -2.0584      1.00000
     47      -1.9860      1.00000
     48      -1.9719      1.00000
     49      -1.8488      1.00000
     50      -1.6948      1.00000
     51      -1.6387      1.00000
     52      -1.5855      1.00000
     53      -1.5606      1.00000
     54      -1.4582      1.00000
     55      -1.4216      1.00000
     56      -1.3929      1.00000
     57      -1.2819      1.00000
     58      -1.1553      1.00000
     59      -1.0901      1.00000
     60      -0.7510      1.00000
     61      -0.6996      1.00000
     62      -0.6420      1.00000
     63      -0.5961      1.00000
     64      -0.4346      1.00000
     65      -0.3333      1.00000
     66      -0.0428      1.00000
     67       0.0092      1.00000
     68       0.1213      0.99961
     69       0.2081      0.81809
     70       0.3033      0.03710
     71       0.6264      0.00000
     72       1.6994      0.00000
     73       2.1754      0.00000
     74       2.2382      0.00000
     75       2.2912      0.00000
     76       3.0884      0.00000
     77       3.1557      0.00000
     78       4.4092      0.00000
     79       4.6792      0.00000
     80       4.9249      0.00000
     81       5.1175      0.00000
     82       5.6573      0.00000
     83       6.3536      0.00000
     84       6.9606      0.00000
     85       7.4880      0.00000
     86       7.5347      0.00000
     87       7.6064      0.00000
     88       7.6574      0.00000
     89       7.7283      0.00000
     90       8.0669      0.00000
     91       8.1643      0.00000
     92       8.1928      0.00000
     93       8.5315      0.00000
     94       8.9186      0.00000
     95       9.1325      0.00000
     96       9.5069      0.00000
     97       9.6433      0.00000
     98       9.7848      0.00000
     99       9.8255      0.00000
    100       9.9966      0.00000
    101      10.0560      0.00000
    102      10.3592      0.00000
    103      10.5256      0.00000
    104      10.8126      0.00000
    105      11.0929      0.00000
    106      11.3078      0.00000
    107      11.5437      0.00000
    108      11.6468      0.00000
    109      11.7408      0.00000
    110      12.2363      0.00000
    111      12.5175      0.00000
    112      12.6187      0.00000
 Fermi energy:         0.2401800301

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9783      1.00000
      2     -16.2389      1.00000
      3      -8.9978      1.00000
      4      -8.1924      1.00000
      5      -7.3704      1.00000
      6      -6.8499      1.00000
      7      -6.3729      1.00000
      8      -6.3192      1.00000
      9      -6.3069      1.00000
     10      -6.2037      1.00000
     11      -6.1405      1.00000
     12      -6.1354      1.00000
     13      -6.0014      1.00000
     14      -5.7436      1.00000
     15      -5.7197      1.00000
     16      -5.6844      1.00000
     17      -5.6509      1.00000
     18      -5.4965      1.00000
     19      -5.4633      1.00000
     20      -5.3287      1.00000
     21      -4.1975      1.00000
     22      -3.9725      1.00000
     23      -3.9413      1.00000
     24      -3.7309      1.00000
     25      -3.7167      1.00000
     26      -3.6802      1.00000
     27      -3.5024      1.00000
     28      -3.3408      1.00000
     29      -3.3370      1.00000
     30      -3.0999      1.00000
     31      -3.0842      1.00000
     32      -2.9982      1.00000
     33      -2.9963      1.00000
     34      -2.9046      1.00000
     35      -2.6623      1.00000
     36      -2.6333      1.00000
     37      -2.6088      1.00000
     38      -2.4797      1.00000
     39      -2.1892      1.00000
     40      -2.0647      1.00000
     41      -1.9531      1.00000
     42      -1.4576      1.00000
     43      -1.2619      1.00000
     44      -1.2056      1.00000
     45      -1.1787      1.00000
     46      -1.1567      1.00000
     47      -1.1377      1.00000
     48      -1.1240      1.00000
     49      -0.9307      1.00000
     50      -0.8112      1.00000
     51      -0.5780      1.00000
     52      -0.5117      1.00000
     53      -0.3493      1.00000
     54      -0.1327      1.00000
     55      -0.1101      1.00000
     56      -0.0384      1.00000
     57       0.0229      1.00000
     58       0.0283      1.00000
     59       0.1048      0.99994
     60       0.1430      0.99700
     61       0.3670      0.00017
     62       0.3731      0.00009
     63       0.3832      0.00003
     64       0.4580      0.00000
     65       0.4596      0.00000
     66       0.5569      0.00000
     67       0.6051      0.00000
     68       0.6445      0.00000
     69       0.6500      0.00000
     70       0.6584      0.00000
     71       1.1771      0.00000
     72       1.2474      0.00000
     73       1.3708      0.00000
     74       1.6695      0.00000
     75       2.7816      0.00000
     76       2.9284      0.00000
     77       2.9904      0.00000
     78       3.0041      0.00000
     79       3.0099      0.00000
     80       3.0650      0.00000
     81       4.5535      0.00000
     82       5.4783      0.00000
     83       5.8647      0.00000
     84       6.0071      0.00000
     85       6.0841      0.00000
     86       6.2003      0.00000
     87       6.2724      0.00000
     88       6.3294      0.00000
     89       6.5585      0.00000
     90       6.6424      0.00000
     91       7.0505      0.00000
     92       7.1108      0.00000
     93       7.8743      0.00000
     94       8.0145      0.00000
     95       8.7406      0.00000
     96       9.3760      0.00000
     97       9.6806      0.00000
     98       9.9915      0.00000
     99      10.1150      0.00000
    100      10.5341      0.00000
    101      10.8165      0.00000
    102      10.9293      0.00000
    103      11.0471      0.00000
    104      11.2655      0.00000
    105      11.3186      0.00000
    106      11.3250      0.00000
    107      11.4111      0.00000
    108      11.7164      0.00000
    109      11.8265      0.00000
    110      12.0029      0.00000
    111      12.1913      0.00000
    112      12.2683      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9774      1.00000
      2     -16.2417      1.00000
      3      -8.2169      1.00000
      4      -7.1670      1.00000
      5      -7.1143      1.00000
      6      -6.2118      1.00000
      7      -5.8933      1.00000
      8      -5.7854      1.00000
      9      -5.6386      1.00000
     10      -5.4785      1.00000
     11      -5.3920      1.00000
     12      -5.2861      1.00000
     13      -5.2577      1.00000
     14      -5.1081      1.00000
     15      -5.0558      1.00000
     16      -4.7677      1.00000
     17      -4.7312      1.00000
     18      -4.5516      1.00000
     19      -4.4950      1.00000
     20      -4.4071      1.00000
     21      -4.3741      1.00000
     22      -4.0739      1.00000
     23      -3.9998      1.00000
     24      -3.9451      1.00000
     25      -3.9183      1.00000
     26      -3.8346      1.00000
     27      -3.7783      1.00000
     28      -3.5640      1.00000
     29      -3.4766      1.00000
     30      -3.3825      1.00000
     31      -3.2309      1.00000
     32      -3.1576      1.00000
     33      -3.1414      1.00000
     34      -3.0666      1.00000
     35      -2.9932      1.00000
     36      -2.8992      1.00000
     37      -2.8378      1.00000
     38      -2.8146      1.00000
     39      -2.7414      1.00000
     40      -2.7086      1.00000
     41      -2.6901      1.00000
     42      -2.5653      1.00000
     43      -2.4314      1.00000
     44      -2.3682      1.00000
     45      -2.2828      1.00000
     46      -2.0169      1.00000
     47      -1.8944      1.00000
     48      -1.8680      1.00000
     49      -1.8430      1.00000
     50      -1.6541      1.00000
     51      -1.6363      1.00000
     52      -1.5404      1.00000
     53      -1.4998      1.00000
     54      -1.4221      1.00000
     55      -1.3572      1.00000
     56      -1.2510      1.00000
     57      -1.2341      1.00000
     58      -1.0885      1.00000
     59      -0.9156      1.00000
     60      -0.7891      1.00000
     61      -0.6738      1.00000
     62      -0.6125      1.00000
     63      -0.5164      1.00000
     64      -0.3714      1.00000
     65      -0.2497      1.00000
     66       0.0122      1.00000
     67       0.0495      1.00000
     68       0.2051      0.83917
     69       0.3397      0.00245
     70       0.3780      0.00005
     71       0.7195      0.00000
     72       1.6757      0.00000
     73       2.2332      0.00000
     74       2.3189      0.00000
     75       2.3459      0.00000
     76       3.0853      0.00000
     77       3.1845      0.00000
     78       4.4877      0.00000
     79       4.8377      0.00000
     80       5.0154      0.00000
     81       5.0571      0.00000
     82       5.7912      0.00000
     83       6.2864      0.00000
     84       7.0684      0.00000
     85       7.4299      0.00000
     86       7.5934      0.00000
     87       7.6585      0.00000
     88       7.6661      0.00000
     89       7.7507      0.00000
     90       8.1509      0.00000
     91       8.1942      0.00000
     92       8.2430      0.00000
     93       8.3866      0.00000
     94       8.9115      0.00000
     95       9.1091      0.00000
     96       9.6019      0.00000
     97       9.6884      0.00000
     98       9.7197      0.00000
     99       9.8045      0.00000
    100      10.0218      0.00000
    101      10.1399      0.00000
    102      10.2009      0.00000
    103      10.5667      0.00000
    104      10.7843      0.00000
    105      11.0065      0.00000
    106      11.2274      0.00000
    107      11.6380      0.00000
    108      11.6882      0.00000
    109      11.9376      0.00000
    110      12.2740      0.00000
    111      12.5093      0.00000
    112      12.6469      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9767      1.00000
      2     -16.2478      1.00000
      3      -8.1950      1.00000
      4      -7.1545      1.00000
      5      -7.1125      1.00000
      6      -6.1627      1.00000
      7      -5.8959      1.00000
      8      -5.8388      1.00000
      9      -5.5506      1.00000
     10      -5.4526      1.00000
     11      -5.3790      1.00000
     12      -5.2920      1.00000
     13      -5.2800      1.00000
     14      -5.1221      1.00000
     15      -5.0740      1.00000
     16      -4.7645      1.00000
     17      -4.7263      1.00000
     18      -4.5400      1.00000
     19      -4.4931      1.00000
     20      -4.4120      1.00000
     21      -4.3833      1.00000
     22      -4.1024      1.00000
     23      -3.9849      1.00000
     24      -3.9473      1.00000
     25      -3.9175      1.00000
     26      -3.8780      1.00000
     27      -3.7770      1.00000
     28      -3.6117      1.00000
     29      -3.4822      1.00000
     30      -3.3965      1.00000
     31      -3.2607      1.00000
     32      -3.1837      1.00000
     33      -3.1493      1.00000
     34      -3.0899      1.00000
     35      -3.0005      1.00000
     36      -2.8411      1.00000
     37      -2.8143      1.00000
     38      -2.7649      1.00000
     39      -2.7410      1.00000
     40      -2.7215      1.00000
     41      -2.6924      1.00000
     42      -2.5575      1.00000
     43      -2.4607      1.00000
     44      -2.3602      1.00000
     45      -2.2648      1.00000
     46      -1.9252      1.00000
     47      -1.8799      1.00000
     48      -1.8543      1.00000
     49      -1.7932      1.00000
     50      -1.7333      1.00000
     51      -1.6014      1.00000
     52      -1.5474      1.00000
     53      -1.4895      1.00000
     54      -1.4274      1.00000
     55      -1.4102      1.00000
     56      -1.3438      1.00000
     57      -1.2375      1.00000
     58      -1.0975      1.00000
     59      -1.0538      1.00000
     60      -0.6628      1.00000
     61      -0.6231      1.00000
     62      -0.6052      1.00000
     63      -0.5529      1.00000
     64      -0.4116      1.00000
     65      -0.2306      1.00000
     66      -0.0082      1.00000
     67       0.0671      1.00000
     68       0.1787      0.95901
     69       0.3128      0.02001
     70       0.3928      0.00001
     71       0.7022      0.00000
     72       1.7077      0.00000
     73       2.2737      0.00000
     74       2.3356      0.00000
     75       2.3536      0.00000
     76       3.1354      0.00000
     77       3.1739      0.00000
     78       4.2839      0.00000
     79       4.7893      0.00000
     80       4.9512      0.00000
     81       5.1140      0.00000
     82       5.8226      0.00000
     83       6.4087      0.00000
     84       6.8766      0.00000
     85       7.4446      0.00000
     86       7.6073      0.00000
     87       7.6866      0.00000
     88       7.7205      0.00000
     89       7.7556      0.00000
     90       8.0586      0.00000
     91       8.1624      0.00000
     92       8.2277      0.00000
     93       8.5129      0.00000
     94       8.8504      0.00000
     95       9.2016      0.00000
     96       9.5735      0.00000
     97       9.6758      0.00000
     98       9.6971      0.00000
     99       9.7934      0.00000
    100      10.0154      0.00000
    101      10.1122      0.00000
    102      10.3559      0.00000
    103      10.5621      0.00000
    104      10.7977      0.00000
    105      11.0570      0.00000
    106      11.3537      0.00000
    107      11.5399      0.00000
    108      11.8056      0.00000
    109      11.9552      0.00000
    110      12.3103      0.00000
    111      12.6130      0.00000
    112      12.6840      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9771      1.00000
      2     -16.2442      1.00000
      3      -8.2103      1.00000
      4      -7.1483      1.00000
      5      -7.1197      1.00000
      6      -6.1746      1.00000
      7      -5.8807      1.00000
      8      -5.8403      1.00000
      9      -5.6135      1.00000
     10      -5.4535      1.00000
     11      -5.3691      1.00000
     12      -5.2808      1.00000
     13      -5.2571      1.00000
     14      -5.0966      1.00000
     15      -5.0606      1.00000
     16      -4.7659      1.00000
     17      -4.7281      1.00000
     18      -4.5576      1.00000
     19      -4.5063      1.00000
     20      -4.4178      1.00000
     21      -4.3763      1.00000
     22      -4.0688      1.00000
     23      -4.0047      1.00000
     24      -3.9393      1.00000
     25      -3.9272      1.00000
     26      -3.8612      1.00000
     27      -3.7921      1.00000
     28      -3.5842      1.00000
     29      -3.4899      1.00000
     30      -3.3820      1.00000
     31      -3.2553      1.00000
     32      -3.1768      1.00000
     33      -3.1434      1.00000
     34      -3.0800      1.00000
     35      -2.9940      1.00000
     36      -2.8405      1.00000
     37      -2.8254      1.00000
     38      -2.8100      1.00000
     39      -2.7405      1.00000
     40      -2.7246      1.00000
     41      -2.6998      1.00000
     42      -2.5580      1.00000
     43      -2.4513      1.00000
     44      -2.3659      1.00000
     45      -2.2676      1.00000
     46      -2.0048      1.00000
     47      -1.8910      1.00000
     48      -1.8588      1.00000
     49      -1.8152      1.00000
     50      -1.6489      1.00000
     51      -1.5947      1.00000
     52      -1.5345      1.00000
     53      -1.5212      1.00000
     54      -1.4235      1.00000
     55      -1.3671      1.00000
     56      -1.3605      1.00000
     57      -1.2318      1.00000
     58      -1.0982      1.00000
     59      -1.0336      1.00000
     60      -0.6930      1.00000
     61      -0.6381      1.00000
     62      -0.5876      1.00000
     63      -0.5366      1.00000
     64      -0.3729      1.00000
     65      -0.2727      1.00000
     66       0.0076      1.00000
     67       0.0688      1.00000
     68       0.1886      0.92777
     69       0.3268      0.00713
     70       0.3928      0.00001
     71       0.6793      0.00000
     72       1.7500      0.00000
     73       2.2178      0.00000
     74       2.3182      0.00000
     75       2.3516      0.00000
     76       3.1141      0.00000
     77       3.1867      0.00000
     78       4.4275      0.00000
     79       4.7054      0.00000
     80       4.9543      0.00000
     81       5.1445      0.00000
     82       5.6898      0.00000
     83       6.3704      0.00000
     84       6.9833      0.00000
     85       7.5058      0.00000
     86       7.5553      0.00000
     87       7.6451      0.00000
     88       7.6937      0.00000
     89       7.7810      0.00000
     90       8.1302      0.00000
     91       8.1890      0.00000
     92       8.2172      0.00000
     93       8.5565      0.00000
     94       8.9567      0.00000
     95       9.1690      0.00000
     96       9.5279      0.00000
     97       9.6752      0.00000
     98       9.8292      0.00000
     99       9.8545      0.00000
    100      10.0237      0.00000
    101      10.0828      0.00000
    102      10.3875      0.00000
    103      10.5395      0.00000
    104      10.8369      0.00000
    105      11.1531      0.00000
    106      11.3602      0.00000
    107      11.5815      0.00000
    108      11.6726      0.00000
    109      11.7621      0.00000
    110      12.2667      0.00000
    111      12.5522      0.00000
    112      12.6617      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.004  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.004   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.004  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.004  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -0.000   0.003   0.000   0.000   0.001  -0.000   0.003   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.006   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.680  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.112   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.024   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.680  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   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   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.059  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   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)        -0.010         0.059
    CHARGE:  cpu time      0.3887: real time      0.3889
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      1.9275: real time      1.9279
    STRESS:  cpu time      3.1908: real time      3.1913
    FORCOR:  cpu time      0.0442: real time      0.0442
    FORHAR:  cpu time      0.0102: real time      0.0102
    MIXING:  cpu time      0.0876: real time      0.0876
    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   289.56963   289.56963   289.56963
  Ewald   35309.14986 35301.21510-42089.77566   128.99339   103.26149   100.72863
  Hartree 37499.61622 37516.78424-36579.71153    77.15699    53.44561    48.06814
  E(xc)    -592.07282  -592.21407  -598.17099     0.18007     0.20725     0.21728
  Local  -75126.99993-75143.79344 76225.35391  -192.52043  -145.07398  -136.02308
  n-local    -3.39719    -2.09745    -3.83988     3.94619     1.36617     1.35814
  augment   629.34098   629.14624   672.96533    -2.50264    -1.14102    -1.52693
  Kinetic  1975.36190  1981.72918  2093.55581   -15.59109   -11.96329   -12.88673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43134   -19.66057     9.94662    -0.33753     0.10223    -0.06456
  in kB     -56.98589   -57.65814    29.17023    -0.98986     0.29979    -0.18933
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.354E-01 0.192E+04   -.140E+00 -.469E-01 -.192E+04   0.956E-02 0.606E-02 -.120E+01   -.182E-03 0.120E-04 0.782E-03
   -.667E-01 0.819E-01 0.192E+04   0.139E+00 -.883E-01 -.192E+04   -.568E-01 0.452E-02 -.110E+01   0.184E-03 0.141E-03 0.668E-03
   0.764E-01 -.110E+00 0.192E+04   -.372E-01 0.149E+00 -.192E+04   -.180E-01 -.310E-01 -.127E+01   0.111E-03 0.162E-04 0.426E-03
   -.693E-02 0.331E-02 0.192E+04   0.343E-01 -.129E-01 -.192E+04   -.386E-01 0.155E-02 -.207E+01   -.114E-03 -.180E-03 0.700E-03
   0.488E+00 0.244E+01 0.216E+03   -.496E+00 -.275E+01 -.215E+03   0.216E-01 0.268E+00 0.100E+01   -.275E-04 0.108E-03 0.100E-02
   0.473E+00 -.935E+00 0.216E+03   -.426E+00 0.909E+00 -.216E+03   -.594E-01 0.518E-01 0.105E+01   0.230E-04 0.712E-04 0.993E-03
   -.257E+01 -.725E+00 0.214E+03   0.287E+01 0.939E+00 -.214E+03   -.257E+00 -.242E+00 0.100E+01   -.519E-05 -.579E-04 0.895E-03
   0.339E+01 -.748E+00 0.216E+03   -.360E+01 0.883E+00 -.215E+03   0.152E+00 -.109E+00 0.999E+00   0.710E-05 -.798E-04 0.928E-03
   0.154E+02 0.127E+02 -.133E+04   -.153E+02 -.126E+02 0.134E+04   -.261E-01 -.583E-01 -.109E+01   0.217E-03 -.265E-02 -.421E-03
   -.131E+02 0.448E+01 -.145E+04   0.131E+02 -.455E+01 0.145E+04   0.746E-01 0.816E-01 0.355E+00   0.152E-04 -.186E-02 0.356E-04
   -.784E+01 -.174E+02 -.145E+04   0.778E+01 0.176E+02 0.145E+04   0.598E-01 -.173E+00 0.116E+01   -.797E-04 -.208E-02 0.330E-03
   0.580E+01 -.709E+00 -.146E+04   -.576E+01 0.722E+00 0.146E+04   -.429E-01 -.654E-02 0.771E+00   0.269E-03 -.200E-02 0.225E-03
   0.123E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.283E+02 -.659E+01   0.592E-03 0.916E-03 0.116E-03
   -.713E+02 -.162E+03 -.135E+04   0.539E+02 0.204E+03 0.136E+04   0.174E+02 -.414E+02 -.156E+02   0.421E-03 0.139E-02 0.609E-03
   -.871E+02 0.266E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.282E+00   -.291E-04 0.643E-04 -.275E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.995E+01 0.228E+02   -.142E-13 -.497E-13 0.568E-13   0.336E+02 -.995E+01 -.229E+02   0.140E-02 -.619E-02 0.726E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005276     -0.005366     -1.022574
      4.15779      0.80017      8.00000         0.015316     -0.001743     -0.937682
      2.77186      3.20067      8.00000         0.021324      0.007054     -1.058908
      5.54372      3.20067      8.00000        -0.011301     -0.008267     -1.480925
      5.54372      1.60033     10.26321         0.013672     -0.039889      1.197888
      2.77186      1.60033     10.26321        -0.012511      0.025309      1.007904
      6.92965      4.00083     10.26321         0.043278     -0.029102      1.178910
      4.15779      4.00083     10.26321        -0.057965      0.025891      1.116874
      8.26849      4.80601     12.75446         0.000027      0.004415     -0.001285
      5.49948      4.80010     12.66157        -0.000977      0.003345      0.000050
      6.88143      2.40146     12.67682        -0.001449      0.004576      0.000461
      4.11424      2.40399     12.66516        -0.001475      0.004543      0.000516
      8.24364      4.71278     14.77660        -0.000711      0.004532     -0.001340
      0.71539      0.92010     15.39450        -0.000668      0.002740     -0.000604
      1.61167      0.50627     15.41902        -0.001284      0.001963      0.000715
 -----------------------------------------------------------------------------------
    total drift:                               -0.000860      0.000228     -0.000476


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73825742 eV

  energy  without entropy=      -84.71414384  energy(sigma->0) =      -84.72620063
 d Force = 0.3551125E-04[ 0.349E-04, 0.361E-04]  d Energy = 0.3567820E-04-0.167E-06
 d Force = 0.8544482E+00[ 0.854E+00, 0.854E+00]  d Ewald  = 0.8544482E+00-0.173E-07
 


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


    POTLOK:  cpu time      2.3327: real time      2.3332


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.113E-05   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 327.8962
 eigenvalue spectrum of G is739.0775449.5799 38.5435 84.3839


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     41.7460: real time     41.7844
 vacuum level on the upper side and lower side of the slab         5.837         5.912
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   573938. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      29024. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     222348. kBytes
   one-center                              :        466. kBytes
   wavefun                                 :     214824. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1510.422
                            User time (sec):     1493.150
                          System time (sec):       17.272
                         Elapsed time (sec):     1511.253
  
                   Maximum memory used (kb):     2169968.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      8730452
                          Major page faults:            0
                 Voluntary context switches:        43197
