 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  15:44:56
 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-clean small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 0
   IBRION = -1
   ISIF = 2
   POTIM = .3
   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
   NBANDS = 112
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = .5 .5 .5

 POTCAR:    PAW_PBE Pt 04Feb2005                  
 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
 
  PAW_PBE Pt 04Feb2005                  :
 energy of atom  1       EATOM= -729.1176
 kinetic energy error for atom=    0.0032 (will be added to EATOM!!)
 
 
 POSCAR: Pt
  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 2.90   9 2.90  12 2.90
   6  0.333  0.333  0.500-   8 2.77   7 2.77   8 2.77   7 2.77   5 2.77   5 2.77   2 2.77   3 2.77
                             1 2.77  10 2.90  11 2.90  12 2.90
   7  0.833  0.833  0.500-   5 2.77   5 2.77   6 2.77   6 2.77   8 2.77   8 2.77   2 2.77   3 2.77
                             4 2.77  11 2.90  10 2.90   9 2.90
   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  12 2.90  10 2.90   9 2.90
   9  0.000  1.000  0.618-  11 2.77  12 2.77  10 2.77  10 2.77  12 2.77  11 2.77   7 2.90   8 2.90
                             5 2.90
  10  0.500  1.000  0.618-  11 2.77  12 2.77   9 2.77   9 2.77  12 2.77  11 2.77   7 2.90   6 2.90
                             8 2.90
  11  1.000  0.500  0.618-   9 2.77  10 2.77  12 2.77  12 2.77  10 2.77   9 2.77   7 2.90   6 2.90
                             5 2.90
  12  0.500  0.500  0.618-   9 2.77  10 2.77  11 2.77  11 2.77  10 2.77   9 2.77   8 2.90   6 2.90
                             5 2.90
 

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
     0.000000001  0.999999988  0.618060816
     0.500000006  0.999999998  0.618060810
     0.999999980  0.500000045  0.618060808
     0.499999978  0.500000039  0.618060817

  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

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

 
 
 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 =     12
   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
   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-clean small OER teaching             
 POSCAR =  Pt                                      

 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  =  359.0 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   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  =      0    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  = 0.3000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.21E+47 mass=  -0.702E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08
  Ionic Valenz
   ZVAL   =  10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     120.0000    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-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      45.53       307.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.987764  1.866603 13.274902  0.975678
  Thomas-Fermi vector in A             =   2.119242
 
 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            52
 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
   0.00000000  0.99999999  0.61806082
   0.50000001  1.00000000  0.61806081
   0.99999998  0.50000004  0.61806081
   0.49999998  0.50000004  0.61806082
 
 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
   2.77185855  4.80099984 12.68657966
   5.54371719  4.80099989 12.68657956
   6.92964647  2.40050016 12.68657950
   4.15778786  2.40050013 12.68657969
 


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


 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   519494. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      11326. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     185996. kBytes
   one-center                              :        373. kBytes
   wavefun                                 :     214523. kBytes
 
     INWAV:  cpu time      0.1190: real time      0.1191
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 77
  (NGX  = 84   NGY  = 84   NGZ  =320)
  gives a total of  33957 points

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


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


 Maximum index for augmentation-charges         30362 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0089: real time      0.0089


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




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


    POTLOK:  cpu time      0.1453: real time      0.1454
    SETDIJ:  cpu time      2.8019: real time      2.8024
     EDDAV:  cpu time      2.3593: real time      2.3597
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3418: real time      0.3418
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.7527: real time      5.7537

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.7052257E+02  (-0.7288343E-05)
 number of electron     120.0000014 magnetization       0.0003471
 augmentation part       37.3131060 magnetization       0.0001235

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008222 electrons x Angstroem
 Tr[quadrupol]      -639.998115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30299E-02    rms(broyden)= 0.30299E-02
  rms(prec ) = 0.46566E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53939418
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.98408085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54381762
  PAW double counting   =     10475.59481737   -10166.74647330
  entropy T*S    EENTRO =        -0.03082788
  eigenvalues    EBANDS =      -399.75615977
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52256967 eV

  energy without entropy =      -70.49174179  energy(sigma->0) =      -70.50715573


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




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


    POTLOK:  cpu time      0.1108: real time      0.1111
    SETDIJ:  cpu time      2.7829: real time      2.7834
     EDDAV:  cpu time      2.4013: real time      2.4016
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3131: real time      0.3132
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.7128: real time      5.7139

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.3878334E-03  (-0.2322211E-03)
 number of electron     120.0000014 magnetization       0.0003543
 augmentation part       37.3130764 magnetization       0.0000517

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003666 electrons x Angstroem
 Tr[quadrupol]      -639.997579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction         -0.007778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14607E-01    rms(broyden)= 0.14607E-01
  rms(prec ) = 0.22199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1693
  0.1693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54907130
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.95826346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54382152
  PAW double counting   =     10475.58354833   -10166.73541316
  entropy T*S    EENTRO =        -0.03084223
  eigenvalues    EBANDS =      -399.79182276
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52295750 eV

  energy without entropy =      -70.49211528  energy(sigma->0) =      -70.50753639


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




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


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.7815: real time      2.7821
     EDDAV:  cpu time      2.3380: real time      2.3388
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3001: real time      0.3001
    MIXING:  cpu time      0.1040: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      5.6366: real time      5.6381

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4022067E-03  (-0.1679455E-03)
 number of electron     120.0000014 magnetization       0.0003660
 augmentation part       37.3132136 magnetization       0.0000458

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007409 electrons x Angstroem
 Tr[quadrupol]      -639.997341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction         -0.015721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15878E-02    rms(broyden)= 0.15876E-02
  rms(prec ) = 0.17411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1999
  0.1999  0.1999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54112144
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.95503370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54385362
  PAW double counting   =     10475.56859068   -10166.72025482
  entropy T*S    EENTRO =        -0.03109624
  eigenvalues    EBANDS =      -399.78667921
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52255530 eV

  energy without entropy =      -70.49145906  energy(sigma->0) =      -70.50700718


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




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


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.7834: real time      2.7839
     EDDAV:  cpu time      2.2927: real time      2.2929
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3000: real time      0.3002
    MIXING:  cpu time      0.1054: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.5929: real time      5.5939

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4986316E-05  (-0.1153003E-05)
 number of electron     120.0000014 magnetization       0.0003928
 augmentation part       37.3131419 magnetization       0.0000538

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007353 electrons x Angstroem
 Tr[quadrupol]      -639.997670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction         -0.015601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48038E-03    rms(broyden)= 0.48036E-03
  rms(prec ) = 0.57720E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2594
  0.3673  0.2554  0.1556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54124100
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.96581527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54377323
  PAW double counting   =     10475.57999185   -10166.73169082
  entropy T*S    EENTRO =        -0.03082860
  eigenvalues    EBANDS =      -399.77616464
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52255031 eV

  energy without entropy =      -70.49172171  energy(sigma->0) =      -70.50713601


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




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


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.7758: real time      2.7765
     EDDAV:  cpu time      1.9256: real time      1.9267
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.8125: real time      4.8144

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.3226232E-06  (-0.6106466E-07)
 number of electron     120.0000014 magnetization       0.0003928
 augmentation part       37.3131419 magnetization       0.0000538

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007365 electrons x Angstroem
 Tr[quadrupol]      -639.997501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction         -0.015628 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54121398
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.96068671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54378259
  PAW double counting   =     10475.57759290   -10166.72935072
  entropy T*S    EENTRO =        -0.03090605
  eigenvalues    EBANDS =      -399.78113891
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52254999 eV

  energy without entropy =      -70.49164394  energy(sigma->0) =      -70.50709696


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -73.9269       2 -73.9269       3 -73.9270       4 -73.9271       5 -74.4109
       6 -74.4111       7 -74.4109       8 -74.4111       9 -73.7365      10 -73.7366
      11 -73.7365      12 -73.7365
 
 
 
 E-fermi :  -0.2048     XC(G=0):  -5.3918     alpha+bet : -5.5037

 val. band max:       -0.2544857533   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1710010810   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0834846723
 Fermi energy:        -0.2047907594

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3560      1.00000
      2      -7.6585      1.00000
      3      -7.1983      1.00000
      4      -6.8061      1.00000
      5      -6.8060      1.00000
      6      -6.8060      1.00000
      7      -6.5043      1.00000
      8      -6.5043      1.00000
      9      -6.5043      1.00000
     10      -5.9427      1.00000
     11      -5.9427      1.00000
     12      -5.9426      1.00000
     13      -5.8563      1.00000
     14      -5.8562      1.00000
     15      -5.8562      1.00000
     16      -4.2673      1.00000
     17      -4.2673      1.00000
     18      -4.2673      1.00000
     19      -4.0789      1.00000
     20      -4.0789      1.00000
     21      -4.0789      1.00000
     22      -3.9313      1.00000
     23      -3.8693      1.00000
     24      -3.8693      1.00000
     25      -3.4764      1.00000
     26      -3.4764      1.00000
     27      -3.3155      1.00000
     28      -3.1675      1.00000
     29      -3.1675      1.00000
     30      -3.0404      1.00000
     31      -3.0404      1.00000
     32      -3.0404      1.00000
     33      -2.4197      1.00000
     34      -2.4197      1.00000
     35      -2.4197      1.00000
     36      -1.6097      1.00000
     37      -1.6097      1.00000
     38      -1.5477      1.00000
     39      -1.5477      1.00000
     40      -1.5476      1.00000
     41      -1.4494      1.00000
     42      -1.4494      1.00000
     43      -1.4494      1.00000
     44      -0.9232      1.00000
     45      -0.7703      1.00000
     46      -0.7703      1.00000
     47      -0.4544      1.00000
     48      -0.4544      1.00000
     49      -0.4544      1.00000
     50      -0.3419      0.99995
     51      -0.3419      0.99995
     52      -0.3419      0.99995
     53      -0.2545      0.92022
     54      -0.2545      0.92022
     55      -0.1710      0.16961
     56      -0.1710      0.16940
     57      -0.1709      0.16916
     58       0.2089      0.00000
     59       0.2089      0.00000
     60       0.2089      0.00000
     61       0.3981      0.00000
     62       0.3982      0.00000
     63       0.3982      0.00000
     64       0.5512      0.00000
     65       0.9239      0.00000
     66       0.9239      0.00000
     67       0.9239      0.00000
     68       2.5284      0.00000
     69       2.5284      0.00000
     70       2.5284      0.00000
     71       2.5889      0.00000
     72       2.5889      0.00000
     73       2.5889      0.00000
     74       5.2238      0.00000
     75       5.6801      0.00000
     76       5.7704      0.00000
     77       5.7704      0.00000
     78       5.7705      0.00000
     79       5.9938      0.00000
     80       5.9938      0.00000
     81       5.9938      0.00000
     82       6.3095      0.00000
     83       6.7114      0.00000
     84       6.7114      0.00000
     85       6.7114      0.00000
     86       7.9990      0.00000
     87       8.3604      0.00000
     88       9.3239      0.00000
     89       9.3239      0.00000
     90       9.3239      0.00000
     91      10.5810      0.00000
     92      10.5810      0.00000
     93      10.5810      0.00000
     94      10.7135      0.00000
     95      10.9947      0.00000
     96      10.9947      0.00000
     97      10.9947      0.00000
     98      11.1288      0.00000
     99      11.1288      0.00000
    100      11.1288      0.00000
    101      11.4826      0.00000
    102      12.0458      0.00000
    103      12.0458      0.00000
    104      12.0458      0.00000
    105      12.3631      0.00000
    106      12.3631      0.00000
    107      12.3632      0.00000
    108      12.6957      0.00000
    109      12.6957      0.00000
    110      12.6957      0.00000
    111      12.7359      0.00000
    112      12.7359      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5317      1.00000
      2      -7.5317      1.00000
      3      -6.1889      1.00000
      4      -6.1889      1.00000
      5      -5.8010      1.00000
      6      -5.8010      1.00000
      7      -5.6981      1.00000
      8      -5.6980      1.00000
      9      -5.4852      1.00000
     10      -5.4851      1.00000
     11      -5.2504      1.00000
     12      -5.2503      1.00000
     13      -4.8840      1.00000
     14      -4.8840      1.00000
     15      -4.7290      1.00000
     16      -4.7290      1.00000
     17      -4.3938      1.00000
     18      -4.3938      1.00000
     19      -4.2721      1.00000
     20      -4.2721      1.00000
     21      -4.2014      1.00000
     22      -4.2014      1.00000
     23      -3.8379      1.00000
     24      -3.8379      1.00000
     25      -3.4835      1.00000
     26      -3.4835      1.00000
     27      -3.4522      1.00000
     28      -3.4522      1.00000
     29      -3.2363      1.00000
     30      -3.2363      1.00000
     31      -3.0867      1.00000
     32      -3.0867      1.00000
     33      -3.0866      1.00000
     34      -3.0866      1.00000
     35      -3.0136      1.00000
     36      -3.0136      1.00000
     37      -2.7881      1.00000
     38      -2.7880      1.00000
     39      -2.7538      1.00000
     40      -2.7537      1.00000
     41      -2.3649      1.00000
     42      -2.3648      1.00000
     43      -2.0728      1.00000
     44      -2.0727      1.00000
     45      -1.9294      1.00000
     46      -1.9294      1.00000
     47      -1.7612      1.00000
     48      -1.7612      1.00000
     49      -1.7361      1.00000
     50      -1.7361      1.00000
     51      -1.5218      1.00000
     52      -1.5217      1.00000
     53      -1.1056      1.00000
     54      -1.1056      1.00000
     55      -0.9567      1.00000
     56      -0.9567      1.00000
     57      -0.8680      1.00000
     58      -0.8680      1.00000
     59      -0.3831      1.00000
     60      -0.3830      1.00000
     61      -0.2605      0.94230
     62      -0.2604      0.94214
     63      -0.0368      0.00000
     64      -0.0367      0.00000
     65       1.3985      0.00000
     66       1.3985      0.00000
     67       1.9358      0.00000
     68       1.9359      0.00000
     69       2.8006      0.00000
     70       2.8006      0.00000
     71       4.4261      0.00000
     72       4.4261      0.00000
     73       4.6411      0.00000
     74       4.6411      0.00000
     75       6.6019      0.00000
     76       6.6019      0.00000
     77       7.2791      0.00000
     78       7.2791      0.00000
     79       7.4206      0.00000
     80       7.4206      0.00000
     81       7.7081      0.00000
     82       7.7082      0.00000
     83       7.8931      0.00000
     84       7.8931      0.00000
     85       8.0266      0.00000
     86       8.0266      0.00000
     87       9.3462      0.00000
     88       9.3462      0.00000
     89       9.5249      0.00000
     90       9.5249      0.00000
     91       9.6523      0.00000
     92       9.6523      0.00000
     93       9.6976      0.00000
     94       9.6976      0.00000
     95      10.4813      0.00000
     96      10.4813      0.00000
     97      10.8332      0.00000
     98      10.8332      0.00000
     99      11.4542      0.00000
    100      11.4542      0.00000
    101      11.9804      0.00000
    102      11.9804      0.00000
    103      12.5178      0.00000
    104      12.5178      0.00000
    105      12.5568      0.00000
    106      12.5569      0.00000
    107      12.6944      0.00000
    108      12.6944      0.00000
    109      12.8217      0.00000
    110      12.8217      0.00000
    111      13.0705      0.00000
    112      13.0706      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5317      1.00000
      2      -7.5317      1.00000
      3      -6.1889      1.00000
      4      -6.1889      1.00000
      5      -5.8010      1.00000
      6      -5.8010      1.00000
      7      -5.6981      1.00000
      8      -5.6981      1.00000
      9      -5.4851      1.00000
     10      -5.4851      1.00000
     11      -5.2504      1.00000
     12      -5.2503      1.00000
     13      -4.8840      1.00000
     14      -4.8840      1.00000
     15      -4.7290      1.00000
     16      -4.7290      1.00000
     17      -4.3938      1.00000
     18      -4.3938      1.00000
     19      -4.2721      1.00000
     20      -4.2721      1.00000
     21      -4.2014      1.00000
     22      -4.2014      1.00000
     23      -3.8379      1.00000
     24      -3.8379      1.00000
     25      -3.4835      1.00000
     26      -3.4835      1.00000
     27      -3.4522      1.00000
     28      -3.4522      1.00000
     29      -3.2363      1.00000
     30      -3.2363      1.00000
     31      -3.0867      1.00000
     32      -3.0867      1.00000
     33      -3.0866      1.00000
     34      -3.0866      1.00000
     35      -3.0136      1.00000
     36      -3.0136      1.00000
     37      -2.7881      1.00000
     38      -2.7880      1.00000
     39      -2.7538      1.00000
     40      -2.7538      1.00000
     41      -2.3649      1.00000
     42      -2.3649      1.00000
     43      -2.0728      1.00000
     44      -2.0728      1.00000
     45      -1.9294      1.00000
     46      -1.9294      1.00000
     47      -1.7612      1.00000
     48      -1.7612      1.00000
     49      -1.7361      1.00000
     50      -1.7361      1.00000
     51      -1.5217      1.00000
     52      -1.5217      1.00000
     53      -1.1056      1.00000
     54      -1.1056      1.00000
     55      -0.9567      1.00000
     56      -0.9567      1.00000
     57      -0.8680      1.00000
     58      -0.8680      1.00000
     59      -0.3831      1.00000
     60      -0.3831      1.00000
     61      -0.2604      0.94222
     62      -0.2604      0.94222
     63      -0.0368      0.00000
     64      -0.0368      0.00000
     65       1.3985      0.00000
     66       1.3985      0.00000
     67       1.9359      0.00000
     68       1.9359      0.00000
     69       2.8006      0.00000
     70       2.8006      0.00000
     71       4.4261      0.00000
     72       4.4261      0.00000
     73       4.6411      0.00000
     74       4.6411      0.00000
     75       6.6019      0.00000
     76       6.6019      0.00000
     77       7.2791      0.00000
     78       7.2791      0.00000
     79       7.4206      0.00000
     80       7.4206      0.00000
     81       7.7081      0.00000
     82       7.7081      0.00000
     83       7.8931      0.00000
     84       7.8931      0.00000
     85       8.0266      0.00000
     86       8.0266      0.00000
     87       9.3462      0.00000
     88       9.3462      0.00000
     89       9.5249      0.00000
     90       9.5249      0.00000
     91       9.6523      0.00000
     92       9.6523      0.00000
     93       9.6976      0.00000
     94       9.6976      0.00000
     95      10.4813      0.00000
     96      10.4813      0.00000
     97      10.8332      0.00000
     98      10.8332      0.00000
     99      11.4542      0.00000
    100      11.4542      0.00000
    101      11.9804      0.00000
    102      11.9804      0.00000
    103      12.5178      0.00000
    104      12.5178      0.00000
    105      12.5568      0.00000
    106      12.5569      0.00000
    107      12.6944      0.00000
    108      12.6944      0.00000
    109      12.8217      0.00000
    110      12.8217      0.00000
    111      13.0705      0.00000
    112      13.0706      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5317      1.00000
      2      -7.5317      1.00000
      3      -6.1889      1.00000
      4      -6.1889      1.00000
      5      -5.8010      1.00000
      6      -5.8010      1.00000
      7      -5.6981      1.00000
      8      -5.6980      1.00000
      9      -5.4851      1.00000
     10      -5.4851      1.00000
     11      -5.2504      1.00000
     12      -5.2503      1.00000
     13      -4.8840      1.00000
     14      -4.8840      1.00000
     15      -4.7290      1.00000
     16      -4.7290      1.00000
     17      -4.3938      1.00000
     18      -4.3938      1.00000
     19      -4.2721      1.00000
     20      -4.2721      1.00000
     21      -4.2014      1.00000
     22      -4.2014      1.00000
     23      -3.8379      1.00000
     24      -3.8379      1.00000
     25      -3.4835      1.00000
     26      -3.4835      1.00000
     27      -3.4522      1.00000
     28      -3.4522      1.00000
     29      -3.2363      1.00000
     30      -3.2363      1.00000
     31      -3.0867      1.00000
     32      -3.0867      1.00000
     33      -3.0866      1.00000
     34      -3.0866      1.00000
     35      -3.0136      1.00000
     36      -3.0136      1.00000
     37      -2.7881      1.00000
     38      -2.7880      1.00000
     39      -2.7538      1.00000
     40      -2.7538      1.00000
     41      -2.3649      1.00000
     42      -2.3649      1.00000
     43      -2.0728      1.00000
     44      -2.0728      1.00000
     45      -1.9294      1.00000
     46      -1.9293      1.00000
     47      -1.7612      1.00000
     48      -1.7612      1.00000
     49      -1.7361      1.00000
     50      -1.7361      1.00000
     51      -1.5218      1.00000
     52      -1.5217      1.00000
     53      -1.1056      1.00000
     54      -1.1056      1.00000
     55      -0.9568      1.00000
     56      -0.9567      1.00000
     57      -0.8680      1.00000
     58      -0.8680      1.00000
     59      -0.3831      1.00000
     60      -0.3830      1.00000
     61      -0.2605      0.94229
     62      -0.2604      0.94215
     63      -0.0368      0.00000
     64      -0.0368      0.00000
     65       1.3985      0.00000
     66       1.3985      0.00000
     67       1.9359      0.00000
     68       1.9359      0.00000
     69       2.8006      0.00000
     70       2.8006      0.00000
     71       4.4261      0.00000
     72       4.4261      0.00000
     73       4.6411      0.00000
     74       4.6411      0.00000
     75       6.6019      0.00000
     76       6.6019      0.00000
     77       7.2791      0.00000
     78       7.2791      0.00000
     79       7.4206      0.00000
     80       7.4206      0.00000
     81       7.7081      0.00000
     82       7.7082      0.00000
     83       7.8931      0.00000
     84       7.8931      0.00000
     85       8.0266      0.00000
     86       8.0266      0.00000
     87       9.3462      0.00000
     88       9.3462      0.00000
     89       9.5249      0.00000
     90       9.5249      0.00000
     91       9.6523      0.00000
     92       9.6523      0.00000
     93       9.6976      0.00000
     94       9.6976      0.00000
     95      10.4813      0.00000
     96      10.4813      0.00000
     97      10.8332      0.00000
     98      10.8332      0.00000
     99      11.4542      0.00000
    100      11.4542      0.00000
    101      11.9804      0.00000
    102      11.9804      0.00000
    103      12.5178      0.00000
    104      12.5178      0.00000
    105      12.5568      0.00000
    106      12.5569      0.00000
    107      12.6944      0.00000
    108      12.6944      0.00000
    109      12.8217      0.00000
    110      12.8217      0.00000
    111      13.0705      0.00000
    112      13.0706      0.00000
 Fermi energy:        -0.2047907594

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3560      1.00000
      2      -7.6586      1.00000
      3      -7.1983      1.00000
      4      -6.8060      1.00000
      5      -6.8060      1.00000
      6      -6.8060      1.00000
      7      -6.5043      1.00000
      8      -6.5043      1.00000
      9      -6.5043      1.00000
     10      -5.9427      1.00000
     11      -5.9426      1.00000
     12      -5.9426      1.00000
     13      -5.8563      1.00000
     14      -5.8562      1.00000
     15      -5.8562      1.00000
     16      -4.2673      1.00000
     17      -4.2673      1.00000
     18      -4.2673      1.00000
     19      -4.0789      1.00000
     20      -4.0789      1.00000
     21      -4.0789      1.00000
     22      -3.9312      1.00000
     23      -3.8693      1.00000
     24      -3.8693      1.00000
     25      -3.4764      1.00000
     26      -3.4764      1.00000
     27      -3.3155      1.00000
     28      -3.1675      1.00000
     29      -3.1675      1.00000
     30      -3.0404      1.00000
     31      -3.0403      1.00000
     32      -3.0403      1.00000
     33      -2.4197      1.00000
     34      -2.4197      1.00000
     35      -2.4197      1.00000
     36      -1.6096      1.00000
     37      -1.6096      1.00000
     38      -1.5477      1.00000
     39      -1.5476      1.00000
     40      -1.5476      1.00000
     41      -1.4494      1.00000
     42      -1.4494      1.00000
     43      -1.4494      1.00000
     44      -0.9232      1.00000
     45      -0.7703      1.00000
     46      -0.7703      1.00000
     47      -0.4544      1.00000
     48      -0.4543      1.00000
     49      -0.4543      1.00000
     50      -0.3419      0.99995
     51      -0.3419      0.99995
     52      -0.3418      0.99995
     53      -0.2545      0.92008
     54      -0.2545      0.92008
     55      -0.1709      0.16878
     56      -0.1709      0.16856
     57      -0.1708      0.16832
     58       0.2089      0.00000
     59       0.2089      0.00000
     60       0.2089      0.00000
     61       0.3981      0.00000
     62       0.3982      0.00000
     63       0.3982      0.00000
     64       0.5512      0.00000
     65       0.9238      0.00000
     66       0.9238      0.00000
     67       0.9238      0.00000
     68       2.5284      0.00000
     69       2.5284      0.00000
     70       2.5284      0.00000
     71       2.5889      0.00000
     72       2.5889      0.00000
     73       2.5889      0.00000
     74       5.2429      0.00000
     75       5.6893      0.00000
     76       5.7704      0.00000
     77       5.7705      0.00000
     78       5.7705      0.00000
     79       5.9938      0.00000
     80       5.9938      0.00000
     81       5.9938      0.00000
     82       6.3643      0.00000
     83       6.7114      0.00000
     84       6.7114      0.00000
     85       6.7115      0.00000
     86       8.0296      0.00000
     87       8.3820      0.00000
     88       9.3239      0.00000
     89       9.3239      0.00000
     90       9.3239      0.00000
     91      10.5814      0.00000
     92      10.5814      0.00000
     93      10.5814      0.00000
     94      10.7373      0.00000
     95      10.9967      0.00000
     96      10.9967      0.00000
     97      10.9967      0.00000
     98      11.1329      0.00000
     99      11.1329      0.00000
    100      11.1329      0.00000
    101      11.5072      0.00000
    102      12.0753      0.00000
    103      12.0753      0.00000
    104      12.0753      0.00000
    105      12.4075      0.00000
    106      12.4075      0.00000
    107      12.4076      0.00000
    108      12.6957      0.00000
    109      12.6957      0.00000
    110      12.6957      0.00000
    111      12.7667      0.00000
    112      12.7668      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5318      1.00000
      2      -7.5317      1.00000
      3      -6.1889      1.00000
      4      -6.1889      1.00000
      5      -5.8010      1.00000
      6      -5.8010      1.00000
      7      -5.6981      1.00000
      8      -5.6980      1.00000
      9      -5.4851      1.00000
     10      -5.4851      1.00000
     11      -5.2503      1.00000
     12      -5.2503      1.00000
     13      -4.8840      1.00000
     14      -4.8840      1.00000
     15      -4.7290      1.00000
     16      -4.7289      1.00000
     17      -4.3938      1.00000
     18      -4.3937      1.00000
     19      -4.2721      1.00000
     20      -4.2720      1.00000
     21      -4.2014      1.00000
     22      -4.2014      1.00000
     23      -3.8379      1.00000
     24      -3.8379      1.00000
     25      -3.4835      1.00000
     26      -3.4835      1.00000
     27      -3.4522      1.00000
     28      -3.4522      1.00000
     29      -3.2363      1.00000
     30      -3.2363      1.00000
     31      -3.0867      1.00000
     32      -3.0867      1.00000
     33      -3.0866      1.00000
     34      -3.0866      1.00000
     35      -3.0136      1.00000
     36      -3.0136      1.00000
     37      -2.7880      1.00000
     38      -2.7880      1.00000
     39      -2.7538      1.00000
     40      -2.7537      1.00000
     41      -2.3648      1.00000
     42      -2.3648      1.00000
     43      -2.0728      1.00000
     44      -2.0727      1.00000
     45      -1.9293      1.00000
     46      -1.9293      1.00000
     47      -1.7612      1.00000
     48      -1.7612      1.00000
     49      -1.7361      1.00000
     50      -1.7361      1.00000
     51      -1.5217      1.00000
     52      -1.5217      1.00000
     53      -1.1056      1.00000
     54      -1.1055      1.00000
     55      -0.9567      1.00000
     56      -0.9567      1.00000
     57      -0.8680      1.00000
     58      -0.8680      1.00000
     59      -0.3831      1.00000
     60      -0.3830      1.00000
     61      -0.2604      0.94218
     62      -0.2604      0.94202
     63      -0.0368      0.00000
     64      -0.0367      0.00000
     65       1.3985      0.00000
     66       1.3985      0.00000
     67       1.9359      0.00000
     68       1.9359      0.00000
     69       2.8006      0.00000
     70       2.8006      0.00000
     71       4.4261      0.00000
     72       4.4261      0.00000
     73       4.6411      0.00000
     74       4.6411      0.00000
     75       6.6113      0.00000
     76       6.6113      0.00000
     77       7.2791      0.00000
     78       7.2791      0.00000
     79       7.4314      0.00000
     80       7.4314      0.00000
     81       7.7655      0.00000
     82       7.7656      0.00000
     83       7.8931      0.00000
     84       7.8931      0.00000
     85       8.0267      0.00000
     86       8.0267      0.00000
     87       9.3465      0.00000
     88       9.3466      0.00000
     89       9.5510      0.00000
     90       9.5510      0.00000
     91       9.6569      0.00000
     92       9.6569      0.00000
     93       9.7262      0.00000
     94       9.7263      0.00000
     95      10.4863      0.00000
     96      10.4863      0.00000
     97      10.8919      0.00000
     98      10.8920      0.00000
     99      11.4619      0.00000
    100      11.4619      0.00000
    101      11.9935      0.00000
    102      11.9935      0.00000
    103      12.5292      0.00000
    104      12.5292      0.00000
    105      12.5760      0.00000
    106      12.5761      0.00000
    107      12.7113      0.00000
    108      12.7114      0.00000
    109      12.8368      0.00000
    110      12.8368      0.00000
    111      13.0868      0.00000
    112      13.0868      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5317      1.00000
      2      -7.5317      1.00000
      3      -6.1889      1.00000
      4      -6.1889      1.00000
      5      -5.8010      1.00000
      6      -5.8010      1.00000
      7      -5.6981      1.00000
      8      -5.6981      1.00000
      9      -5.4851      1.00000
     10      -5.4851      1.00000
     11      -5.2503      1.00000
     12      -5.2503      1.00000
     13      -4.8840      1.00000
     14      -4.8840      1.00000
     15      -4.7290      1.00000
     16      -4.7290      1.00000
     17      -4.3938      1.00000
     18      -4.3937      1.00000
     19      -4.2721      1.00000
     20      -4.2721      1.00000
     21      -4.2014      1.00000
     22      -4.2014      1.00000
     23      -3.8379      1.00000
     24      -3.8379      1.00000
     25      -3.4835      1.00000
     26      -3.4835      1.00000
     27      -3.4522      1.00000
     28      -3.4522      1.00000
     29      -3.2363      1.00000
     30      -3.2363      1.00000
     31      -3.0867      1.00000
     32      -3.0867      1.00000
     33      -3.0866      1.00000
     34      -3.0866      1.00000
     35      -3.0136      1.00000
     36      -3.0136      1.00000
     37      -2.7880      1.00000
     38      -2.7880      1.00000
     39      -2.7537      1.00000
     40      -2.7537      1.00000
     41      -2.3648      1.00000
     42      -2.3648      1.00000
     43      -2.0727      1.00000
     44      -2.0727      1.00000
     45      -1.9293      1.00000
     46      -1.9293      1.00000
     47      -1.7612      1.00000
     48      -1.7612      1.00000
     49      -1.7361      1.00000
     50      -1.7361      1.00000
     51      -1.5217      1.00000
     52      -1.5217      1.00000
     53      -1.1056      1.00000
     54      -1.1056      1.00000
     55      -0.9567      1.00000
     56      -0.9567      1.00000
     57      -0.8680      1.00000
     58      -0.8680      1.00000
     59      -0.3830      1.00000
     60      -0.3830      1.00000
     61      -0.2604      0.94210
     62      -0.2604      0.94209
     63      -0.0367      0.00000
     64      -0.0367      0.00000
     65       1.3985      0.00000
     66       1.3985      0.00000
     67       1.9359      0.00000
     68       1.9359      0.00000
     69       2.8006      0.00000
     70       2.8006      0.00000
     71       4.4261      0.00000
     72       4.4261      0.00000
     73       4.6411      0.00000
     74       4.6411      0.00000
     75       6.6113      0.00000
     76       6.6113      0.00000
     77       7.2791      0.00000
     78       7.2791      0.00000
     79       7.4314      0.00000
     80       7.4314      0.00000
     81       7.7655      0.00000
     82       7.7656      0.00000
     83       7.8931      0.00000
     84       7.8931      0.00000
     85       8.0267      0.00000
     86       8.0267      0.00000
     87       9.3465      0.00000
     88       9.3465      0.00000
     89       9.5510      0.00000
     90       9.5510      0.00000
     91       9.6569      0.00000
     92       9.6569      0.00000
     93       9.7262      0.00000
     94       9.7263      0.00000
     95      10.4863      0.00000
     96      10.4863      0.00000
     97      10.8919      0.00000
     98      10.8920      0.00000
     99      11.4619      0.00000
    100      11.4619      0.00000
    101      11.9935      0.00000
    102      11.9935      0.00000
    103      12.5292      0.00000
    104      12.5292      0.00000
    105      12.5761      0.00000
    106      12.5761      0.00000
    107      12.7113      0.00000
    108      12.7114      0.00000
    109      12.8368      0.00000
    110      12.8368      0.00000
    111      13.0868      0.00000
    112      13.0868      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5317      1.00000
      2      -7.5317      1.00000
      3      -6.1889      1.00000
      4      -6.1889      1.00000
      5      -5.8010      1.00000
      6      -5.8010      1.00000
      7      -5.6981      1.00000
      8      -5.6980      1.00000
      9      -5.4851      1.00000
     10      -5.4851      1.00000
     11      -5.2503      1.00000
     12      -5.2503      1.00000
     13      -4.8840      1.00000
     14      -4.8840      1.00000
     15      -4.7290      1.00000
     16      -4.7289      1.00000
     17      -4.3938      1.00000
     18      -4.3937      1.00000
     19      -4.2721      1.00000
     20      -4.2721      1.00000
     21      -4.2014      1.00000
     22      -4.2014      1.00000
     23      -3.8379      1.00000
     24      -3.8379      1.00000
     25      -3.4835      1.00000
     26      -3.4835      1.00000
     27      -3.4522      1.00000
     28      -3.4522      1.00000
     29      -3.2363      1.00000
     30      -3.2363      1.00000
     31      -3.0867      1.00000
     32      -3.0866      1.00000
     33      -3.0866      1.00000
     34      -3.0866      1.00000
     35      -3.0136      1.00000
     36      -3.0136      1.00000
     37      -2.7880      1.00000
     38      -2.7880      1.00000
     39      -2.7537      1.00000
     40      -2.7537      1.00000
     41      -2.3648      1.00000
     42      -2.3648      1.00000
     43      -2.0727      1.00000
     44      -2.0727      1.00000
     45      -1.9294      1.00000
     46      -1.9293      1.00000
     47      -1.7612      1.00000
     48      -1.7612      1.00000
     49      -1.7361      1.00000
     50      -1.7361      1.00000
     51      -1.5217      1.00000
     52      -1.5217      1.00000
     53      -1.1056      1.00000
     54      -1.1056      1.00000
     55      -0.9567      1.00000
     56      -0.9567      1.00000
     57      -0.8680      1.00000
     58      -0.8680      1.00000
     59      -0.3831      1.00000
     60      -0.3830      1.00000
     61      -0.2604      0.94217
     62      -0.2604      0.94203
     63      -0.0367      0.00000
     64      -0.0367      0.00000
     65       1.3985      0.00000
     66       1.3985      0.00000
     67       1.9359      0.00000
     68       1.9359      0.00000
     69       2.8006      0.00000
     70       2.8006      0.00000
     71       4.4261      0.00000
     72       4.4261      0.00000
     73       4.6411      0.00000
     74       4.6411      0.00000
     75       6.6113      0.00000
     76       6.6113      0.00000
     77       7.2791      0.00000
     78       7.2791      0.00000
     79       7.4314      0.00000
     80       7.4314      0.00000
     81       7.7655      0.00000
     82       7.7656      0.00000
     83       7.8931      0.00000
     84       7.8931      0.00000
     85       8.0266      0.00000
     86       8.0267      0.00000
     87       9.3465      0.00000
     88       9.3465      0.00000
     89       9.5510      0.00000
     90       9.5510      0.00000
     91       9.6569      0.00000
     92       9.6569      0.00000
     93       9.7262      0.00000
     94       9.7263      0.00000
     95      10.4863      0.00000
     96      10.4863      0.00000
     97      10.8919      0.00000
     98      10.8920      0.00000
     99      11.4619      0.00000
    100      11.4619      0.00000
    101      11.9935      0.00000
    102      11.9935      0.00000
    103      12.5292      0.00000
    104      12.5292      0.00000
    105      12.5760      0.00000
    106      12.5761      0.00000
    107      12.7113      0.00000
    108      12.7114      0.00000
    109      12.8368      0.00000
    110      12.8368      0.00000
    111      13.0868      0.00000
    112      13.0868      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
 -6.760  -0.000  -0.000  -0.010  -0.000  -6.855  -0.000  -0.000
 -0.000  -6.581  -0.000  -0.000  -0.010  -0.000  -6.681  -0.000
 -0.000  -0.000  -6.556  -0.000  -0.000  -0.000  -0.000  -6.657
 -0.010  -0.000  -0.000  -6.581  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.760  -0.000  -0.010  -0.000
 -6.855  -0.000  -0.000  -0.010  -0.000  -6.934  -0.000  -0.000
 -0.000  -6.681  -0.000  -0.000  -0.010  -0.000  -6.765  -0.000
 -0.000  -0.000  -6.657  -0.000  -0.000  -0.000  -0.000  -6.742
 -0.010  -0.000  -0.000  -6.681  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.855  -0.000  -0.010  -0.000
  0.000  -0.000  -0.061   0.000  -0.000   0.000  -0.000  -0.061
  0.000  -0.000  -0.091   0.000  -0.000   0.000  -0.000  -0.090
  0.000   0.004   0.000   0.000   0.001   0.000   0.004   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000  -0.000   0.004   0.000   0.001   0.000  -0.000
  0.000   0.007   0.000   0.000   0.001   0.000   0.008   0.000
  0.000  -0.000   0.004   0.000  -0.000   0.000  -0.000   0.004
  0.001   0.000  -0.000   0.007   0.000   0.001   0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.760  -0.000  -0.000  -0.010  -0.000  -6.855  -0.000  -0.000
 -0.000  -6.581  -0.000  -0.000  -0.010  -0.000  -6.681  -0.000
 -0.000  -0.000  -6.556  -0.000  -0.000  -0.000  -0.000  -6.657
 -0.010  -0.000  -0.000  -6.581  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.760  -0.000  -0.010  -0.000
 -6.855  -0.000  -0.000  -0.010  -0.000  -6.934  -0.000  -0.000
 -0.000  -6.681  -0.000  -0.000  -0.010  -0.000  -6.765  -0.000
 -0.000  -0.000  -6.657  -0.000  -0.000  -0.000  -0.000  -6.742
 -0.010  -0.000  -0.000  -6.681  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.855  -0.000  -0.010  -0.000
  0.000  -0.000  -0.061   0.000  -0.000   0.000  -0.000  -0.061
  0.000  -0.000  -0.091   0.000  -0.000   0.000  -0.000  -0.090
  0.000   0.004   0.000   0.000   0.001   0.000   0.004   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.001
  0.001   0.000  -0.000   0.004   0.000   0.001   0.000  -0.000
  0.000   0.007   0.000   0.000   0.001   0.000   0.008   0.000
  0.000  -0.000   0.004   0.000  -0.000   0.000  -0.000   0.004
  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
  2.516   0.000  -0.000  -0.234  -0.000  -1.690  -0.000   0.000   0.039   0.000  -0.000   0.000  -0.000   0.000  -0.059  -0.000
  0.000   4.537  -0.000  -0.000  -0.234  -0.000  -2.635   0.000   0.000   0.054  -0.000  -0.000  -0.274   0.000   0.000   0.022
 -0.000  -0.000   4.639  -0.000  -0.000   0.000   0.000  -3.039   0.000   0.000   1.081  -0.181  -0.000  -0.385  -0.000  -0.000
 -0.234  -0.000  -0.000   4.537   0.000   0.054   0.000   0.000  -2.635  -0.000   0.000  -0.000   0.000   0.000  -0.274  -0.000
 -0.000  -0.234  -0.000   0.000   2.516   0.000   0.039   0.000  -0.000  -1.690  -0.000   0.000  -0.059   0.000  -0.000   0.003
 -1.690  -0.000   0.000   0.054   0.000   2.455   0.000  -0.000   0.087  -0.000   0.000  -0.000   0.000  -0.000   0.057   0.000
 -0.000  -2.635   0.000   0.000   0.039   0.000   2.608  -0.000  -0.000   0.087  -0.000   0.000   0.263  -0.000   0.000  -0.019
  0.000   0.000  -3.039   0.000   0.000  -0.000  -0.000   3.241  -0.000  -0.000  -0.851   0.081   0.000   0.420   0.000  -0.000
  0.039   0.000   0.000  -2.635  -0.000   0.087  -0.000  -0.000   2.608   0.000   0.000   0.000   0.000  -0.000   0.263  -0.000
  0.000   0.054   0.000  -0.000  -1.690  -0.000   0.087  -0.000   0.000   2.455   0.000   0.000   0.057  -0.000   0.000  -0.003
 -0.000  -0.000   1.081   0.000  -0.000   0.000  -0.000  -0.851   0.000   0.000   2.428  -0.506  -0.000   0.190   0.000   0.000
  0.000  -0.000  -0.181  -0.000   0.000  -0.000   0.000   0.081   0.000   0.000  -0.506   0.129   0.000  -0.075  -0.000  -0.000
 -0.000  -0.274  -0.000   0.000  -0.059   0.000   0.263   0.000   0.000   0.057  -0.000   0.000   0.252  -0.000   0.000  -0.014
  0.000   0.000  -0.385   0.000   0.000  -0.000  -0.000   0.420  -0.000  -0.000   0.190  -0.075  -0.000   0.159   0.000   0.000
 -0.059   0.000  -0.000  -0.274  -0.000   0.057   0.000   0.000   0.263   0.000   0.000  -0.000   0.000   0.000   0.252   0.000
 -0.000   0.022  -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   0.018  -0.000  -0.000  -0.000   0.000  -0.023  -0.000   0.000  -0.016   0.005   0.000  -0.009  -0.000  -0.000
  0.003  -0.000   0.000   0.022  -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
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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)         0.002        -0.082
    CHARGE:  cpu time      0.3421: real time      0.3421
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      2.7053: real time      2.7056
    STRESS:  cpu time      4.2181: real time      4.2187
    FORCOR:  cpu time      0.0582: real time      0.0582
    FORHAR:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.1099: real time      0.1100
    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   250.55685   250.55685   250.55685
  Ewald   34987.80151 34987.80152-41650.67122    -0.00000    -0.00001    -0.00000
  Hartree 36808.69196 36808.69196-36277.39597     0.00000    -0.00000     0.00000
  E(xc)    -529.41652  -529.41652  -536.40108     0.00000     0.00000    -0.00000
  Local  -73902.97304-73902.97297 75686.91624    -0.00006     0.00001    -0.00000
  n-local    43.48053    43.48052    42.11286     0.00000     0.00000    -0.00000
  augment   614.86116   614.86109   664.64725     0.00005     0.00000     0.00000
  Kinetic  1705.42674  1705.42674  1830.32457     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.57081   -21.57080    10.08949    -0.00001     0.00000    -0.00000
  in kB     -63.26026   -63.26023    29.58923    -0.00002     0.00001    -0.00000
  external pressure =      -32.31 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.922E-03 -.525E-03 0.179E+04   -.388E-06 0.268E-07 -.179E+04   0.217E-04 -.449E-05 -.123E+01   -.951E-03 0.531E-03 -.134E-01
   -.918E-03 0.282E-03 0.179E+04   0.388E-06 0.772E-06 -.179E+04   -.256E-04 0.142E-04 -.123E+01   0.950E-03 -.301E-03 -.126E-01
   0.701E-03 -.410E-03 0.179E+04   0.645E-06 -.174E-06 -.179E+04   0.142E-04 -.168E-04 -.123E+01   -.721E-03 0.434E-03 -.135E-01
   -.698E-03 0.652E-03 0.179E+04   -.645E-06 -.617E-06 -.179E+04   -.173E-04 0.890E-05 -.123E+01   0.720E-03 -.662E-03 -.125E-01
   -.168E-03 0.365E-03 -.175E+02   -.810E-05 -.119E-04 0.176E+02   -.650E-05 0.149E-04 0.107E+01   0.189E-03 -.377E-03 -.189E-01
   0.171E-03 0.204E-03 -.175E+02   0.815E-05 -.630E-05 0.176E+02   0.461E-05 0.563E-05 0.107E+01   -.191E-03 -.210E-03 -.192E-01
   -.135E-03 -.189E-03 -.175E+02   0.410E-05 0.153E-04 0.176E+02   -.117E-04 -.647E-05 0.107E+01   0.143E-03 0.183E-03 -.187E-01
   0.139E-03 -.383E-03 -.175E+02   -.414E-05 0.597E-05 0.176E+02   0.911E-05 -.147E-04 0.107E+01   -.146E-03 0.402E-03 -.189E-01
   0.572E-03 -.656E-03 -.177E+04   0.219E-04 0.102E-03 0.177E+04   0.127E-04 -.520E-05 0.600E+00   -.608E-03 0.564E-03 -.592E-02
   -.568E-03 0.273E-03 -.177E+04   -.217E-04 0.806E-04 0.177E+04   -.179E-04 0.236E-04 0.600E+00   0.607E-03 -.372E-03 -.505E-02
   0.805E-03 -.140E-03 -.177E+04   -.153E-04 -.105E-03 0.177E+04   0.215E-04 -.158E-04 0.600E+00   -.811E-03 0.257E-03 -.582E-02
   -.800E-03 0.521E-03 -.177E+04   0.151E-04 -.803E-04 0.177E+04   -.287E-04 0.313E-05 0.600E+00   0.811E-03 -.446E-03 -.526E-02
 -----------------------------------------------------------------------------------------------
   0.228E-04 -.455E-05 -.161E+01   -.150E-13 -.192E-13 0.455E-12   -.239E-04 0.695E-05 0.176E+01   -.879E-05 0.308E-05 -.150E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000007      0.000001     -1.131508
      4.15779      0.80017      8.00000         0.000008     -0.000005     -1.131448
      2.77186      3.20067      8.00000        -0.000004      0.000006     -1.131626
      5.54372      3.20067      8.00000         0.000004     -0.000003     -1.131593
      5.54372      1.60033     10.26321         0.000007     -0.000009      1.130388
      2.77186      1.60033     10.26321        -0.000007     -0.000006      1.130414
      6.92965      4.00083     10.26321         0.000002      0.000003      1.130408
      4.15779      4.00083     10.26321        -0.000001      0.000011      1.130430
      2.77186      4.80100     12.68658        -0.000000      0.000004      0.001150
      5.54372      4.80100     12.68658        -0.000000      0.000005      0.001193
      6.92965      2.40050     12.68658         0.000001     -0.000004      0.001061
      4.15779      2.40050     12.68658        -0.000002     -0.000002      0.001130
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010      0.000005     -0.002284


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -70.52254999 eV

  energy  without entropy=      -70.49164394  energy(sigma->0) =      -70.50709696
 


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


    POTLOK:  cpu time      2.8631: real time      2.8637


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


     LOOP+:  cpu time     40.6361: real time     40.6459
 vacuum level on the upper side and lower side of the slab         5.559         5.475
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   519494. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      11326. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     185996. kBytes
   one-center                              :        373. kBytes
   wavefun                                 :     214523. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       44.364
                            User time (sec):       42.776
                          System time (sec):        1.588
                         Elapsed time (sec):       44.418
  
                   Maximum memory used (kb):     2028028.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       625207
                          Major page faults:            0
                 Voluntary context switches:         2626
