 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  20:49:59
 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 = 0
   IBRION = -1
   ISIF = 2
   POTIM = .1
   ISTART = 1
   ICHARG = 0
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 2
   MAGMOM = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 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 2.91   9 2.96
   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 2.87  10 2.88  11 2.92
   7  0.833  0.833  0.500-   5 2.77   5 2.77   6 2.77   6 2.77   8 2.77   8 2.77   2 2.77   3 2.77
                             4 2.77  11 2.90  10 2.90   9 2.94
   8  0.333  0.833  0.500-   6 2.77   5 2.77   6 2.77   5 2.77   7 2.77   7 2.77   1 2.77   4 2.77
                             3 2.77  10 2.86  12 2.88   9 2.98
   9  0.991  0.001  0.621-  13 2.02  11 2.77  12 2.77  10 2.77  10 2.78  12 2.78  11 2.78   7 2.94
                             5 2.96   8 2.98
  10  0.492  1.000  0.617-  12 2.77  11 2.77   9 2.77  11 2.78  12 2.78   9 2.78   8 2.86   6 2.88
                             7 2.90
  11  0.991  0.500  0.618-  12 2.77  10 2.77   9 2.77  10 2.78  12 2.78   9 2.78   5 2.87   7 2.90
                             6 2.92
  12  0.492  0.501  0.617-  11 2.77  10 2.77   9 2.77  10 2.78   9 2.78  11 2.78   6 2.87   8 2.88
                             5 2.91
  13  0.996  0.982  0.720-  14 1.42   9 2.02
  14  0.033  0.192  0.750-  15 0.99  13 1.42
  15  0.238  0.105  0.751-  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
     0.990984674  0.001044054  0.621367853
     0.492114950  0.999812496  0.616842240
     0.991203479  0.500198998  0.617585184
     0.491782261  0.500726380  0.617017463
     0.996211004  0.981624807  0.719881845
     0.033221227  0.191647744  0.749984409
     0.237994305  0.105450634  0.751179078

  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    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    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 =     10    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 = 0.0000     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        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 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
   0.99098467  0.00104405  0.62136785
   0.49211495  0.99981250  0.61684224
   0.99120348  0.50019900  0.61758518
   0.49178226  0.50072638  0.61701746
   0.99621100  0.98162481  0.71988184
   0.03322123  0.19164774  0.74998441
   0.23799430  0.10545063  0.75117908
 
 position of ions in cartesian coordinates  (Angst):
   1.38592929  0.80016665  8.00000000
   4.15778787  0.80016665  8.00000000
   2.77185858  3.20066660  8.00000000
   5.54371716  3.20066660  8.00000000
   5.54371716  1.60033330 10.26321306
   2.77185858  1.60033330 10.26321306
   6.92964646  4.00083325 10.26321306
   4.15778787  4.00083325 10.26321306
   5.49663271  0.00501250 12.75446133
   5.49948494  4.80009969 12.66156667
   6.88143263  2.40145534 12.67681665
   4.11424447  2.40398730 12.66516337
   8.24363719  4.71278060 14.77660149
   0.71538953  0.92010080 15.39449956
   1.61166736  0.50626848 15.41902183
 


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


 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      0.0909: real time      0.0909
 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         30380 (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      0.0089: real time      0.0089


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




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


    POTLOK:  cpu time      0.1393: real time      0.1394
    SETDIJ:  cpu time      2.2006: real time      2.2011
     EDDAV:  cpu time      1.4495: real time      1.4513
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3318: real time      0.3320
    MIXING:  cpu time      0.0777: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time      4.1998: real time      4.2023

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.8473826E+02  (-0.8661681E-07)
 number of electron     133.0000014 magnetization       1.1236286
 augmentation part       38.4829416 magnetization       0.5800013

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009996 electrons x Angstroem
 Tr[quadrupol]      -643.348772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43397E-03    rms(broyden)= 0.43396E-03
  rms(prec ) = 0.54395E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79988951
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.68893639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70665505
  PAW double counting   =     11454.26634687   -11149.73863521
  entropy T*S    EENTRO =        -0.02412466
  eigenvalues    EBANDS =      -484.24016187
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825910 eV

  energy without entropy =      -84.71413444  energy(sigma->0) =      -84.72619677


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




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


    POTLOK:  cpu time      0.1228: real time      0.1230
    SETDIJ:  cpu time      2.1769: real time      2.1773
     EDDAV:  cpu time      1.2670: real time      1.2672
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2977: real time      0.2979
    MIXING:  cpu time      0.0671: real time      0.0671
    --------------------------------------------
      LOOP:  cpu time      3.9322: real time      3.9331

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2407120E-05  (-0.1404219E-05)
 number of electron     133.0000014 magnetization       1.1236115
 augmentation part       38.4828720 magnetization       0.5804191

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009601 electrons x Angstroem
 Tr[quadrupol]      -643.348869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.221175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14770E-02    rms(broyden)= 0.14769E-02
  rms(prec ) = 0.19928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2141
  0.2141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79079299
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.70058091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70669027
  PAW double counting   =     11454.27303820   -11149.74529583
  entropy T*S    EENTRO =        -0.02407882
  eigenvalues    EBANDS =      -484.21953500
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73826150 eV

  energy without entropy =      -84.71418268  energy(sigma->0) =      -84.72622209


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




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


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.1790: real time      2.1794
     EDDAV:  cpu time      1.2110: real time      1.2112
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2956: real time      0.2956
    MIXING:  cpu time      0.0675: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time      3.8654: real time      3.8661

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2665613E-05  (-0.1116761E-05)
 number of electron     133.0000014 magnetization       1.1236067
 augmentation part       38.4829149 magnetization       0.5801687

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009967 electrons x Angstroem
 Tr[quadrupol]      -643.348900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.229596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28047E-03    rms(broyden)= 0.28030E-03
  rms(prec ) = 0.34274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2470
  0.2608  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79921329
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69280776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70662431
  PAW double counting   =     11454.27059297   -11149.74284854
  entropy T*S    EENTRO =        -0.02411486
  eigenvalues    EBANDS =      -484.23562584
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825884 eV

  energy without entropy =      -84.71414398  energy(sigma->0) =      -84.72620141


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




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


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.1940: real time      2.1945
     EDDAV:  cpu time      1.0750: real time      1.0751
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3808: real time      3.3816

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.4467438E-08  (-0.4229184E-07)
 number of electron     133.0000014 magnetization       1.1236067
 augmentation part       38.4829149 magnetization       0.5801687

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009912 electrons x Angstroem
 Tr[quadrupol]      -643.348850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228336 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79795360
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69306750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70664799
  PAW double counting   =     11454.26975225   -11149.74201819
  entropy T*S    EENTRO =        -0.02411330
  eigenvalues    EBANDS =      -484.23412128
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825883 eV

  energy without entropy =      -84.71414553  energy(sigma->0) =      -84.72620218


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




 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 -73.5686       3 -73.5676       4 -73.5801       5 -73.9414
       6 -73.7792       7 -73.9295       8 -73.9440       9 -74.4343      10 -73.4703
      11 -73.5024      12 -73.4444      13 -76.5443      14 -76.9595      15 -39.8233
 
 
 
 E-fermi :   0.2401     XC(G=0):  -5.8483     alpha+bet : -5.8265

 val. band max:        0.2185986035   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2402319950   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216333915
 Fermi energy:         0.2401374028

 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      -6.4406      1.00000
      8      -6.4017      1.00000
      9      -6.3937      1.00000
     10      -6.2345      1.00000
     11      -6.1724      1.00000
     12      -6.1685      1.00000
     13      -6.0229      1.00000
     14      -5.7647      1.00000
     15      -5.7385      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      -3.7941      1.00000
     25      -3.7781      1.00000
     26      -3.7455      1.00000
     27      -3.5887      1.00000
     28      -3.4583      1.00000
     29      -3.4565      1.00000
     30      -3.1469      1.00000
     31      -3.1359      1.00000
     32      -3.0289      1.00000
     33      -3.0241      1.00000
     34      -2.9462      1.00000
     35      -2.7256      1.00000
     36      -2.7029      1.00000
     37      -2.6614      1.00000
     38      -2.5105      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      -1.1682      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      -0.1749      1.00000
     56      -0.0904      1.00000
     57      -0.0259      1.00000
     58      -0.0202      1.00000
     59       0.0436      1.00000
     60       0.0772      1.00000
     61       0.2186      0.72881
     62       0.2402      0.49893
     63       0.2500      0.38992
     64       0.4166      0.00000
     65       0.4254      0.00000
     66       0.5053      0.00000
     67       0.5651      0.00000
     68       0.5672      0.00000
     69       0.5697      0.00000
     70       0.6318      0.00000
     71       1.1608      0.00000
     72       1.2409      0.00000
     73       1.3621      0.00000
     74       1.6539      0.00000
     75       2.7455      0.00000
     76       2.8835      0.00000
     77       2.9390      0.00000
     78       2.9702      0.00000
     79       2.9779      0.00000
     80       3.0151      0.00000
     81       4.5453      0.00000
     82       5.4569      0.00000
     83       5.8496      0.00000
     84       5.9837      0.00000
     85       6.0547      0.00000
     86       6.1412      0.00000
     87       6.2345      0.00000
     88       6.3026      0.00000
     89       6.4965      0.00000
     90       6.5929      0.00000
     91       6.9981      0.00000
     92       7.0614      0.00000
     93       7.8359      0.00000
     94       7.9822      0.00000
     95       8.6922      0.00000
     96       9.3600      0.00000
     97       9.6680      0.00000
     98       9.9757      0.00000
     99      10.0960      0.00000
    100      10.5222      0.00000
    101      10.7896      0.00000
    102      10.9087      0.00000
    103      11.0319      0.00000
    104      11.2455      0.00000
    105      11.3073      0.00000
    106      11.3161      0.00000
    107      11.3850      0.00000
    108      11.6957      0.00000
    109      11.8061      0.00000
    110      11.9748      0.00000
    111      12.1639      0.00000
    112      12.2276      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      -7.1868      1.00000
      5      -7.1363      1.00000
      6      -6.2225      1.00000
      7      -5.9124      1.00000
      8      -5.8068      1.00000
      9      -5.6632      1.00000
     10      -5.5311      1.00000
     11      -5.4463      1.00000
     12      -5.3307      1.00000
     13      -5.2954      1.00000
     14      -5.1546      1.00000
     15      -5.0996      1.00000
     16      -4.8526      1.00000
     17      -4.8297      1.00000
     18      -4.6101      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      -3.9718      1.00000
     26      -3.8910      1.00000
     27      -3.8418      1.00000
     28      -3.6093      1.00000
     29      -3.5306      1.00000
     30      -3.4124      1.00000
     31      -3.2681      1.00000
     32      -3.2060      1.00000
     33      -3.1680      1.00000
     34      -3.1111      1.00000
     35      -3.0194      1.00000
     36      -2.9393      1.00000
     37      -2.8784      1.00000
     38      -2.8453      1.00000
     39      -2.7787      1.00000
     40      -2.7453      1.00000
     41      -2.7183      1.00000
     42      -2.6131      1.00000
     43      -2.4769      1.00000
     44      -2.4362      1.00000
     45      -2.3617      1.00000
     46      -2.0669      1.00000
     47      -1.9873      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      -1.2940      1.00000
     57      -1.2742      1.00000
     58      -1.1470      1.00000
     59      -0.9782      1.00000
     60      -0.8376      1.00000
     61      -0.7339      1.00000
     62      -0.6600      1.00000
     63      -0.5991      1.00000
     64      -0.4241      1.00000
     65      -0.3064      1.00000
     66      -0.0414      1.00000
     67      -0.0089      1.00000
     68       0.1340      0.99866
     69       0.2173      0.74085
     70       0.2870      0.09233
     71       0.6722      0.00000
     72       1.6260      0.00000
     73       2.1806      0.00000
     74       2.2458      0.00000
     75       2.2842      0.00000
     76       3.0634      0.00000
     77       3.1482      0.00000
     78       4.4672      0.00000
     79       4.8156      0.00000
     80       4.9805      0.00000
     81       5.0279      0.00000
     82       5.7609      0.00000
     83       6.2745      0.00000
     84       7.0387      0.00000
     85       7.4121      0.00000
     86       7.5571      0.00000
     87       7.6270      0.00000
     88       7.6415      0.00000
     89       7.7091      0.00000
     90       8.1106      0.00000
     91       8.1667      0.00000
     92       8.1878      0.00000
     93       8.3547      0.00000
     94       8.8757      0.00000
     95       9.0853      0.00000
     96       9.5821      0.00000
     97       9.6462      0.00000
     98       9.6848      0.00000
     99       9.7746      0.00000
    100       9.9983      0.00000
    101      10.1064      0.00000
    102      10.1758      0.00000
    103      10.5524      0.00000
    104      10.7617      0.00000
    105      10.9371      0.00000
    106      11.1631      0.00000
    107      11.6202      0.00000
    108      11.6609      0.00000
    109      11.9042      0.00000
    110      12.2417      0.00000
    111      12.4755      0.00000
    112      12.6156      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      -7.1735      1.00000
      5      -7.1342      1.00000
      6      -6.1739      1.00000
      7      -5.9163      1.00000
      8      -5.8562      1.00000
      9      -5.5793      1.00000
     10      -5.4946      1.00000
     11      -5.4387      1.00000
     12      -5.3271      1.00000
     13      -5.3251      1.00000
     14      -5.1647      1.00000
     15      -5.1194      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      -4.1285      1.00000
     23      -4.0493      1.00000
     24      -4.0170      1.00000
     25      -3.9624      1.00000
     26      -3.9395      1.00000
     27      -3.8439      1.00000
     28      -3.6550      1.00000
     29      -3.5292      1.00000
     30      -3.4432      1.00000
     31      -3.2856      1.00000
     32      -3.2168      1.00000
     33      -3.1995      1.00000
     34      -3.1425      1.00000
     35      -3.0294      1.00000
     36      -2.8836      1.00000
     37      -2.8497      1.00000
     38      -2.8001      1.00000
     39      -2.7754      1.00000
     40      -2.7521      1.00000
     41      -2.7272      1.00000
     42      -2.6001      1.00000
     43      -2.5034      1.00000
     44      -2.4260      1.00000
     45      -2.3402      1.00000
     46      -2.0074      1.00000
     47      -1.9868      1.00000
     48      -1.9325      1.00000
     49      -1.8248      1.00000
     50      -1.7726      1.00000
     51      -1.6549      1.00000
     52      -1.5701      1.00000
     53      -1.5496      1.00000
     54      -1.4672      1.00000
     55      -1.4442      1.00000
     56      -1.3936      1.00000
     57      -1.2864      1.00000
     58      -1.1529      1.00000
     59      -1.1119      1.00000
     60      -0.7197      1.00000
     61      -0.7067      1.00000
     62      -0.6556      1.00000
     63      -0.6007      1.00000
     64      -0.4679      1.00000
     65      -0.2908      1.00000
     66      -0.0554      1.00000
     67       0.0045      1.00000
     68       0.1115      0.99986
     69       0.1914      0.91590
     70       0.3082      0.02718
     71       0.6429      0.00000
     72       1.6576      0.00000
     73       2.2190      0.00000
     74       2.2669      0.00000
     75       2.2959      0.00000
     76       3.1060      0.00000
     77       3.1464      0.00000
     78       4.2693      0.00000
     79       4.7634      0.00000
     80       4.9152      0.00000
     81       5.0832      0.00000
     82       5.7961      0.00000
     83       6.3943      0.00000
     84       6.8549      0.00000
     85       7.4278      0.00000
     86       7.5893      0.00000
     87       7.6460      0.00000
     88       7.6864      0.00000
     89       7.7013      0.00000
     90       7.9905      0.00000
     91       8.1379      0.00000
     92       8.2042      0.00000
     93       8.4836      0.00000
     94       8.8147      0.00000
     95       9.1703      0.00000
     96       9.5405      0.00000
     97       9.6335      0.00000
     98       9.6737      0.00000
     99       9.7631      0.00000
    100       9.9841      0.00000
    101      10.0843      0.00000
    102      10.3311      0.00000
    103      10.5421      0.00000
    104      10.7760      0.00000
    105      11.0011      0.00000
    106      11.2899      0.00000
    107      11.5006      0.00000
    108      11.7851      0.00000
    109      11.9311      0.00000
    110      12.2788      0.00000
    111      12.5660      0.00000
    112      12.6527      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      -7.1686      1.00000
      5      -7.1408      1.00000
      6      -6.1855      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      -5.1412      1.00000
     15      -5.1033      1.00000
     16      -4.8519      1.00000
     17      -4.8287      1.00000
     18      -4.6164      1.00000
     19      -4.5472      1.00000
     20      -4.4519      1.00000
     21      -4.4138      1.00000
     22      -4.0984      1.00000
     23      -4.0748      1.00000
     24      -4.0113      1.00000
     25      -3.9678      1.00000
     26      -3.9194      1.00000
     27      -3.8586      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      -3.1871      1.00000
     34      -3.1327      1.00000
     35      -3.0213      1.00000
     36      -2.8819      1.00000
     37      -2.8600      1.00000
     38      -2.8412      1.00000
     39      -2.7775      1.00000
     40      -2.7594      1.00000
     41      -2.7325      1.00000
     42      -2.6035      1.00000
     43      -2.4948      1.00000
     44      -2.4341      1.00000
     45      -2.3421      1.00000
     46      -2.0585      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      -1.5856      1.00000
     53      -1.5606      1.00000
     54      -1.4582      1.00000
     55      -1.4216      1.00000
     56      -1.3929      1.00000
     57      -1.2820      1.00000
     58      -1.1553      1.00000
     59      -1.0901      1.00000
     60      -0.7511      1.00000
     61      -0.6997      1.00000
     62      -0.6420      1.00000
     63      -0.5961      1.00000
     64      -0.4347      1.00000
     65      -0.3334      1.00000
     66      -0.0429      1.00000
     67       0.0092      1.00000
     68       0.1213      0.99961
     69       0.2080      0.81814
     70       0.3033      0.03708
     71       0.6264      0.00000
     72       1.6994      0.00000
     73       2.1753      0.00000
     74       2.2381      0.00000
     75       2.2911      0.00000
     76       3.0884      0.00000
     77       3.1556      0.00000
     78       4.4092      0.00000
     79       4.6792      0.00000
     80       4.9249      0.00000
     81       5.1175      0.00000
     82       5.6572      0.00000
     83       6.3535      0.00000
     84       6.9597      0.00000
     85       7.4890      0.00000
     86       7.5370      0.00000
     87       7.6058      0.00000
     88       7.6571      0.00000
     89       7.7261      0.00000
     90       8.0638      0.00000
     91       8.1642      0.00000
     92       8.1927      0.00000
     93       8.5316      0.00000
     94       8.9174      0.00000
     95       9.1361      0.00000
     96       9.5067      0.00000
     97       9.6415      0.00000
     98       9.7807      0.00000
     99       9.8269      0.00000
    100       9.9959      0.00000
    101      10.0568      0.00000
    102      10.3576      0.00000
    103      10.5262      0.00000
    104      10.8139      0.00000
    105      11.0894      0.00000
    106      11.3057      0.00000
    107      11.5460      0.00000
    108      11.6485      0.00000
    109      11.7405      0.00000
    110      12.2344      0.00000
    111      12.5170      0.00000
    112      12.6150      0.00000
 Fermi energy:         0.2401374028

 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      -7.3705      1.00000
      6      -6.8500      1.00000
      7      -6.3729      1.00000
      8      -6.3192      1.00000
      9      -6.3069      1.00000
     10      -6.2038      1.00000
     11      -6.1405      1.00000
     12      -6.1355      1.00000
     13      -6.0015      1.00000
     14      -5.7436      1.00000
     15      -5.7197      1.00000
     16      -5.6845      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      -3.9726      1.00000
     23      -3.9413      1.00000
     24      -3.7309      1.00000
     25      -3.7168      1.00000
     26      -3.6802      1.00000
     27      -3.5025      1.00000
     28      -3.3408      1.00000
     29      -3.3370      1.00000
     30      -3.0999      1.00000
     31      -3.0843      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      -2.1893      1.00000
     40      -2.0647      1.00000
     41      -1.9531      1.00000
     42      -1.4576      1.00000
     43      -1.2620      1.00000
     44      -1.2056      1.00000
     45      -1.1788      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      -0.3494      1.00000
     54      -0.1328      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       0.3730      0.00009
     63       0.3832      0.00003
     64       0.4580      0.00000
     65       0.4596      0.00000
     66       0.5568      0.00000
     67       0.6050      0.00000
     68       0.6445      0.00000
     69       0.6499      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       2.9283      0.00000
     77       2.9904      0.00000
     78       3.0041      0.00000
     79       3.0098      0.00000
     80       3.0650      0.00000
     81       4.5517      0.00000
     82       5.4683      0.00000
     83       5.8597      0.00000
     84       6.0032      0.00000
     85       6.0839      0.00000
     86       6.2002      0.00000
     87       6.2677      0.00000
     88       6.3288      0.00000
     89       6.5263      0.00000
     90       6.6409      0.00000
     91       7.0438      0.00000
     92       7.1100      0.00000
     93       7.8644      0.00000
     94       8.0033      0.00000
     95       8.7212      0.00000
     96       9.3714      0.00000
     97       9.6805      0.00000
     98       9.9882      0.00000
     99      10.1143      0.00000
    100      10.5329      0.00000
    101      10.8093      0.00000
    102      10.9251      0.00000
    103      11.0443      0.00000
    104      11.2614      0.00000
    105      11.3168      0.00000
    106      11.3234      0.00000
    107      11.3987      0.00000
    108      11.7063      0.00000
    109      11.8151      0.00000
    110      11.9837      0.00000
    111      12.1779      0.00000
    112      12.2396      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      -7.1144      1.00000
      6      -6.2118      1.00000
      7      -5.8933      1.00000
      8      -5.7855      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      -5.1082      1.00000
     15      -5.0559      1.00000
     16      -4.7677      1.00000
     17      -4.7312      1.00000
     18      -4.5517      1.00000
     19      -4.4951      1.00000
     20      -4.4071      1.00000
     21      -4.3742      1.00000
     22      -4.0740      1.00000
     23      -3.9998      1.00000
     24      -3.9451      1.00000
     25      -3.9184      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      -2.9933      1.00000
     36      -2.8993      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      -2.4315      1.00000
     44      -2.3683      1.00000
     45      -2.2829      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      -1.6364      1.00000
     52      -1.5404      1.00000
     53      -1.4998      1.00000
     54      -1.4222      1.00000
     55      -1.3572      1.00000
     56      -1.2510      1.00000
     57      -1.2342      1.00000
     58      -1.0885      1.00000
     59      -0.9157      1.00000
     60      -0.7891      1.00000
     61      -0.6738      1.00000
     62      -0.6125      1.00000
     63      -0.5165      1.00000
     64      -0.3714      1.00000
     65      -0.2497      1.00000
     66       0.0122      1.00000
     67       0.0494      1.00000
     68       0.2051      0.83911
     69       0.3396      0.00245
     70       0.3779      0.00005
     71       0.7195      0.00000
     72       1.6757      0.00000
     73       2.2332      0.00000
     74       2.3189      0.00000
     75       2.3458      0.00000
     76       3.0852      0.00000
     77       3.1845      0.00000
     78       4.4877      0.00000
     79       4.8376      0.00000
     80       5.0153      0.00000
     81       5.0570      0.00000
     82       5.7909      0.00000
     83       6.2835      0.00000
     84       7.0517      0.00000
     85       7.4242      0.00000
     86       7.5925      0.00000
     87       7.6535      0.00000
     88       7.6564      0.00000
     89       7.7292      0.00000
     90       8.1318      0.00000
     91       8.1912      0.00000
     92       8.2125      0.00000
     93       8.3800      0.00000
     94       8.9055      0.00000
     95       9.1031      0.00000
     96       9.5953      0.00000
     97       9.6666      0.00000
     98       9.7042      0.00000
     99       9.7965      0.00000
    100      10.0119      0.00000
    101      10.1201      0.00000
    102      10.1911      0.00000
    103      10.5638      0.00000
    104      10.7788      0.00000
    105      10.9589      0.00000
    106      11.1848      0.00000
    107      11.6341      0.00000
    108      11.6776      0.00000
    109      11.9206      0.00000
    110      12.2632      0.00000
    111      12.4967      0.00000
    112      12.6339      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      -7.1126      1.00000
      6      -6.1627      1.00000
      7      -5.8959      1.00000
      8      -5.8389      1.00000
      9      -5.5506      1.00000
     10      -5.4526      1.00000
     11      -5.3790      1.00000
     12      -5.2920      1.00000
     13      -5.2801      1.00000
     14      -5.1221      1.00000
     15      -5.0740      1.00000
     16      -4.7645      1.00000
     17      -4.7264      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      -3.9175      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      -3.2608      1.00000
     32      -3.1837      1.00000
     33      -3.1493      1.00000
     34      -3.0899      1.00000
     35      -3.0006      1.00000
     36      -2.8411      1.00000
     37      -2.8143      1.00000
     38      -2.7650      1.00000
     39      -2.7410      1.00000
     40      -2.7215      1.00000
     41      -2.6925      1.00000
     42      -2.5575      1.00000
     43      -2.4607      1.00000
     44      -2.3603      1.00000
     45      -2.2649      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      -1.0539      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       0.1786      0.95900
     69       0.3127      0.02001
     70       0.3928      0.00001
     71       0.7022      0.00000
     72       1.7076      0.00000
     73       2.2736      0.00000
     74       2.3356      0.00000
     75       2.3536      0.00000
     76       3.1354      0.00000
     77       3.1739      0.00000
     78       4.2838      0.00000
     79       4.7893      0.00000
     80       4.9512      0.00000
     81       5.1139      0.00000
     82       5.8223      0.00000
     83       6.4062      0.00000
     84       6.8654      0.00000
     85       7.4400      0.00000
     86       7.6004      0.00000
     87       7.6840      0.00000
     88       7.7153      0.00000
     89       7.7237      0.00000
     90       8.0176      0.00000
     91       8.1609      0.00000
     92       8.2245      0.00000
     93       8.5084      0.00000
     94       8.8433      0.00000
     95       9.1905      0.00000
     96       9.5577      0.00000
     97       9.6573      0.00000
     98       9.6902      0.00000
     99       9.7831      0.00000
    100       9.9968      0.00000
    101      10.1008      0.00000
    102      10.3429      0.00000
    103      10.5518      0.00000
    104      10.7923      0.00000
    105      11.0204      0.00000
    106      11.3140      0.00000
    107      11.5202      0.00000
    108      11.7995      0.00000
    109      11.9463      0.00000
    110      12.3004      0.00000
    111      12.5851      0.00000
    112      12.6704      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      -7.1484      1.00000
      5      -7.1197      1.00000
      6      -6.1746      1.00000
      7      -5.8807      1.00000
      8      -5.8404      1.00000
      9      -5.6135      1.00000
     10      -5.4536      1.00000
     11      -5.3692      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      -4.7282      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      -3.9394      1.00000
     25      -3.9273      1.00000
     26      -3.8613      1.00000
     27      -3.7921      1.00000
     28      -3.5842      1.00000
     29      -3.4899      1.00000
     30      -3.3821      1.00000
     31      -3.2553      1.00000
     32      -3.1768      1.00000
     33      -3.1434      1.00000
     34      -3.0800      1.00000
     35      -2.9941      1.00000
     36      -2.8405      1.00000
     37      -2.8255      1.00000
     38      -2.8100      1.00000
     39      -2.7405      1.00000
     40      -2.7246      1.00000
     41      -2.6998      1.00000
     42      -2.5581      1.00000
     43      -2.4513      1.00000
     44      -2.3660      1.00000
     45      -2.2676      1.00000
     46      -2.0048      1.00000
     47      -1.8911      1.00000
     48      -1.8588      1.00000
     49      -1.8152      1.00000
     50      -1.6489      1.00000
     51      -1.5948      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      -1.2319      1.00000
     58      -1.0982      1.00000
     59      -1.0336      1.00000
     60      -0.6930      1.00000
     61      -0.6381      1.00000
     62      -0.5877      1.00000
     63      -0.5366      1.00000
     64      -0.3730      1.00000
     65      -0.2727      1.00000
     66       0.0075      1.00000
     67       0.0688      1.00000
     68       0.1885      0.92774
     69       0.3268      0.00713
     70       0.3927      0.00001
     71       0.6793      0.00000
     72       1.7500      0.00000
     73       2.2178      0.00000
     74       2.3182      0.00000
     75       2.3515      0.00000
     76       3.1141      0.00000
     77       3.1867      0.00000
     78       4.4274      0.00000
     79       4.7053      0.00000
     80       4.9543      0.00000
     81       5.1444      0.00000
     82       5.6895      0.00000
     83       6.3674      0.00000
     84       6.9710      0.00000
     85       7.5000      0.00000
     86       7.5488      0.00000
     87       7.6418      0.00000
     88       7.6869      0.00000
     89       7.7499      0.00000
     90       8.0908      0.00000
     91       8.1851      0.00000
     92       8.2156      0.00000
     93       8.5555      0.00000
     94       8.9477      0.00000
     95       9.1532      0.00000
     96       9.5235      0.00000
     97       9.6626      0.00000
     98       9.8045      0.00000
     99       9.8431      0.00000
    100      10.0150      0.00000
    101      10.0686      0.00000
    102      10.3675      0.00000
    103      10.5366      0.00000
    104      10.8301      0.00000
    105      11.1120      0.00000
    106      11.3256      0.00000
    107      11.5628      0.00000
    108      11.6645      0.00000
    109      11.7550      0.00000
    110      12.2561      0.00000
    111      12.5383      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  -0.004  -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  -0.006  -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  -2.681  -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  -0.375  -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  -0.020   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   0.265   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  -2.650  -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)        -0.102        -0.000
    CHARGE:  cpu time      0.4305: real time      0.4306
    FORLOC:  cpu time      0.0174: real time      0.0174
    FORNL :  cpu time      1.9218: real time      1.9221
    STRESS:  cpu time      3.1921: real time      3.1927
    FORCOR:  cpu time      0.0582: real time      0.0582
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1005: real time      0.1005
    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 37499.61196 37516.77986-36579.70717    77.15694    53.44607    48.06816
  E(xc)    -592.07280  -592.21403  -598.17098     0.18007     0.20723     0.21729
  Local  -75126.99588-75143.78869 76225.34967  -192.52022  -145.07510  -136.02311
  n-local    -3.39714    -2.09742    -3.83941     3.94617     1.36626     1.35812
  augment   629.34099   629.14623   672.96529    -2.50266    -1.14106    -1.52695
  Kinetic  1975.36208  1981.72919  2093.55577   -15.59123   -11.96333   -12.88674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43131   -19.66012     9.94713    -0.33754     0.10155    -0.06461
  in kB     -56.98577   -57.65682    29.17174    -0.98989     0.29782    -0.18948
  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 -.469E-01 -.192E+04   0.956E-02 0.607E-02 -.120E+01   -.148E-03 0.848E-05 0.280E-02
   -.667E-01 0.819E-01 0.192E+04   0.139E+00 -.883E-01 -.192E+04   -.568E-01 0.453E-02 -.110E+01   0.146E-03 0.122E-03 0.270E-02
   0.764E-01 -.110E+00 0.192E+04   -.372E-01 0.149E+00 -.192E+04   -.180E-01 -.310E-01 -.127E+01   0.998E-04 0.157E-04 0.253E-02
   -.694E-02 0.331E-02 0.192E+04   0.343E-01 -.129E-01 -.192E+04   -.386E-01 0.154E-02 -.207E+01   -.981E-04 -.153E-03 0.274E-02
   0.488E+00 0.244E+01 0.216E+03   -.496E+00 -.275E+01 -.215E+03   0.216E-01 0.268E+00 0.100E+01   -.187E-04 0.172E-03 0.553E-02
   0.473E+00 -.935E+00 0.216E+03   -.426E+00 0.909E+00 -.216E+03   -.594E-01 0.517E-01 0.105E+01   0.183E-04 0.143E-03 0.555E-02
   -.257E+01 -.725E+00 0.214E+03   0.287E+01 0.939E+00 -.214E+03   -.257E+00 -.242E+00 0.100E+01   -.357E-04 -.169E-03 0.537E-02
   0.339E+01 -.748E+00 0.216E+03   -.360E+01 0.883E+00 -.215E+03   0.152E+00 -.109E+00 0.999E+00   0.393E-04 -.196E-03 0.541E-02
   0.154E+02 0.127E+02 -.133E+04   -.153E+02 -.126E+02 0.134E+04   -.261E-01 -.582E-01 -.109E+01   0.695E-04 0.816E-03 0.249E-02
   -.131E+02 0.447E+01 -.145E+04   0.131E+02 -.455E+01 0.145E+04   0.746E-01 0.815E-01 0.355E+00   -.130E-03 0.396E-03 0.297E-02
   -.784E+01 -.174E+02 -.145E+04   0.778E+01 0.176E+02 0.145E+04   0.598E-01 -.173E+00 0.116E+01   -.178E-03 0.274E-03 0.266E-02
   0.580E+01 -.711E+00 -.146E+04   -.576E+01 0.722E+00 0.146E+04   -.429E-01 -.655E-02 0.771E+00   0.136E-03 0.414E-03 0.260E-02
   0.123E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.283E+02 -.659E+01   -.171E-05 -.358E-04 -.535E-03
   -.713E+02 -.162E+03 -.135E+04   0.539E+02 0.204E+03 0.136E+04   0.174E+02 -.414E+02 -.156E+02   0.121E-03 -.130E-03 -.921E-03
   -.871E+02 0.266E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.282E+00   -.613E-05 0.253E-05 -.159E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.994E+01 0.228E+02   0.000E+00 0.000E+00 0.117E-11   0.336E+02 -.994E+01 -.228E+02   0.135E-04 0.168E-02 0.417E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005263     -0.005379     -1.022581
      4.15779      0.80017      8.00000         0.015295     -0.001766     -0.937693
      2.77186      3.20067      8.00000         0.021312      0.007029     -1.058915
      5.54372      3.20067      8.00000        -0.011305     -0.008275     -1.480970
      5.54372      1.60033     10.26321         0.013663     -0.039914      1.197897
      2.77186      1.60033     10.26321        -0.012515      0.025287      1.007917
      6.92965      4.00083     10.26321         0.043268     -0.029115      1.178925
      4.15779      4.00083     10.26321        -0.057972      0.025882      1.116883
      5.49663      0.00501     12.75446         0.000016      0.004506     -0.001304
      5.49948      4.80010     12.66157        -0.000979      0.003338      0.000032
      6.88143      2.40146     12.67682        -0.001436      0.004579      0.000445
      4.11424      2.40399     12.66516        -0.001516      0.004554      0.000498
      8.24364      4.71278     14.77660        -0.000635      0.004611     -0.001304
      0.71539      0.92010     15.39450        -0.000625      0.002688     -0.000606
      1.61167      0.50627     15.41902        -0.001306      0.001976      0.000775
 -----------------------------------------------------------------------------------
    total drift:                               -0.000768      0.000469     -0.000783


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73825883 eV

  energy  without entropy=      -84.71414553  energy(sigma->0) =      -84.72620218
 


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


    POTLOK:  cpu time      2.3904: real time      2.3914


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


     LOOP+:  cpu time     25.9482: real time     25.9568
 vacuum level on the upper side and lower side of the slab         5.787         5.882
    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):       29.555
                            User time (sec):       27.589
                          System time (sec):        1.966
                         Elapsed time (sec):       29.728
  
                   Maximum memory used (kb):     2139664.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       854602
                          Major page faults:            0
                 Voluntary context switches:         2108
